From 469605c7781c366819e8e3afc8a12cb5e4211eeb Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 30 Jul 2024 10:34:55 -0700 Subject: [PATCH 1/2] reversed 5903ace0ee95dec88e2fdd04b6440d186e790301 since flang-19 is out --- .github/workflows/github_actions.yml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 127a5ce6a9..e7146d78bd 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -392,6 +392,12 @@ jobs: armci_network: MPI-TS nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" fc: ifx + - os: ubuntu-22.04 + experimental: true + mpi_impl: mpich + armci_network: MPI-TS + nwchem_modules: "tinyqmpw" + fc: flang-new-19 - os: ubuntu-latest experimental: true mpi_impl: mpich From c1ac398554603e2ab9c2eefc74eaf9f00b6dd877 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 30 Jul 2024 13:42:19 -0700 Subject: [PATCH 2/2] update --- .../H2COWat_VEMExc_CISHF.out | 2273 ++++++++--------- 1 file changed, 1133 insertions(+), 1140 deletions(-) diff --git a/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out b/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out index 4c060debf5..a7d9b9d1f9 100644 --- a/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out +++ b/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out @@ -1,4 +1,5 @@ - argument 1 = ./H2COWat_VEMExc_CISHF.nw + argument 1 = /data/edo/nwchem/nwchem-flang19/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.nw + NWChem w/ OpenMP: maximum threads = 16 @@ -66,7 +67,7 @@ task tddft gradient - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.1 -------------------------------------------------------- @@ -74,7 +75,7 @@ task tddft gradient Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -99,21 +100,21 @@ task tddft gradient Job information --------------- - hostname = WE41476 - program = nwchem - date = Thu Nov 11 14:57:45 2021 + hostname = mica + program = /data/edo/nwchem/nwchem-flang19/bin/LINUX64/nwchem + date = Tue Jul 30 13:28:17 2024 - compiled = Thu_Nov_11_13:51:38_2021 - source = /Users/meji656/Sources/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3012-g75ff49f32d + compiled = Thu_Jul_25_13:03:58_2024 + source = /data/edo/nwchem/nwchem-flang19 + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1104-gb32d97c53b ga revision = 5.8.0 - use scalapack = F - input = ./H2COWat_VEMExc_CISHF.nw + use scalapack = T + input = /data/edo/nwchem/nwchem-flang19/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.nw prefix = H2COWat_VEMExc_CISHF. data base = ./H2COWat_VEMExc_CISHF.db status = startup - nproc = 4 + nproc = 3 time left = -1s @@ -121,10 +122,10 @@ task tddft gradient Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -364,12 +365,14 @@ task tddft gradient H 6-311+G* 3 3 3s + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -416,6 +419,9 @@ task tddft gradient ...... end of -cosmo- initialization ...... + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 @@ -481,65 +487,53 @@ task tddft gradient HOMO = -0.334438 LUMO = -0.048206 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - - Integral file = ./H2COWat_VEMExc_CISHF.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 10 Max. records in file = 120028 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 6.120D+04 #integrals = 3.800D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.45 12448396 - Stack Space remaining (MW): 13.11 13106780 + Heap Space remaining (MW): 26.21 26210970 + Stack Space remaining (MW): 26.21 26213980 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -113.8265843529 -1.45D+02 1.22D-02 6.19D-01 0.3 - d= 0,ls=0.0,diis 2 -113.8592392087 -3.27D-02 5.82D-03 4.62D-01 0.3 - d= 0,ls=0.0,diis 3 -113.8979153950 -3.87D-02 9.71D-04 3.26D-03 0.4 - d= 0,ls=0.0,diis 4 -113.8986721012 -7.57D-04 4.08D-04 4.63D-04 0.4 - d= 0,ls=0.0,diis 5 -113.8988035242 -1.31D-04 2.81D-04 9.02D-05 0.4 + d= 0,ls=0.0,diis 1 -113.8265843676 -1.45D+02 1.22D-02 6.19D-01 0.4 + d= 0,ls=0.0,diis 2 -113.8592392233 -3.27D-02 5.82D-03 4.62D-01 0.5 + d= 0,ls=0.0,diis 3 -113.8979154069 -3.87D-02 9.71D-04 3.26D-03 0.6 + d= 0,ls=0.0,diis 4 -113.8986721130 -7.57D-04 4.08D-04 4.63D-04 0.7 + d= 0,ls=0.0,diis 5 -113.8988035384 -1.31D-04 2.81D-04 9.02D-05 0.9 Resetting Diis - d= 0,ls=0.0,diis 6 -113.8988415970 -3.81D-05 9.18D-05 1.19D-05 0.4 - d= 0,ls=0.0,diis 7 -113.8988447692 -3.17D-06 1.05D-05 2.50D-07 0.5 - d= 0,ls=0.0,diis 8 -113.8988448208 -5.15D-08 3.42D-06 5.23D-08 0.5 + d= 0,ls=0.0,diis 6 -113.8988416112 -3.81D-05 9.18D-05 1.19D-05 1.0 + d= 0,ls=0.0,diis 7 -113.8988447835 -3.17D-06 1.05D-05 2.50D-07 1.1 + d= 0,ls=0.0,diis 8 -113.8988448350 -5.15D-08 3.42D-06 5.23D-08 1.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.45 12447268 - Stack Space remaining (MW): 13.11 13106780 + Heap Space remaining (MW): 26.21 26209842 + Stack Space remaining (MW): 26.21 26213980 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -113.9026946031 -3.85D-03 3.22D-03 9.21D-03 0.6 - d= 0,ls=0.0,diis 2 -113.9053753727 -2.68D-03 7.40D-04 4.16D-03 0.6 - d= 0,ls=0.0,diis 3 -113.9059242797 -5.49D-04 7.80D-04 5.82D-04 0.7 - d= 0,ls=0.0,diis 4 -113.9061917628 -2.67D-04 2.53D-04 7.35D-05 0.8 - d= 0,ls=0.0,diis 5 -113.9062311312 -3.94D-05 9.60D-05 1.05D-05 0.9 - d= 0,ls=0.0,diis 6 -113.9062353468 -4.22D-06 2.67D-05 1.22D-06 0.9 - d= 0,ls=0.0,diis 7 -113.9062356897 -3.43D-07 5.48D-06 5.10D-08 1.0 - - - Total DFT energy = -113.906235689650 - One electron energy = -217.792526637701 - Coulomb energy = 86.405976549288 - Exchange-Corr. energy = -14.094975748205 + d= 0,ls=0.0,diis 1 -113.9026946171 -3.85D-03 3.22D-03 9.21D-03 1.4 + d= 0,ls=0.0,diis 2 -113.9053753858 -2.68D-03 7.40D-04 4.16D-03 1.5 + d= 0,ls=0.0,diis 3 -113.9059242928 -5.49D-04 7.80D-04 5.82D-04 1.7 + d= 0,ls=0.0,diis 4 -113.9061917759 -2.67D-04 2.53D-04 7.35D-05 1.9 + d= 0,ls=0.0,diis 5 -113.9062311443 -3.94D-05 9.60D-05 1.05D-05 2.0 + d= 0,ls=0.0,diis 6 -113.9062353599 -4.22D-06 2.67D-05 1.22D-06 2.2 + d= 0,ls=0.0,diis 7 -113.9062357028 -3.43D-07 5.48D-06 5.10D-08 2.3 + + + Total DFT energy = -113.906235702765 + One electron energy = -217.792526646177 + Coulomb energy = 86.405976560831 + Exchange-Corr. energy = -14.094975763844 Nuclear repulsion energy = 31.351889783871 - COSMO energy = 0.223400363096 + COSMO energy = 0.223400362553 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.8s + Total iterative time = 2.1s COSMO-SMD solvation results @@ -547,32 +541,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Reference for the SMD model: Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - internal energy in gas = -113.898844820784 - internal energy in solvent = -113.894141474200 - delta internal energy = 0.004703346584 ( 2.95 kcal/mol) - total free energy in solvent = -113.912779499014 - polarization energy contribution = -0.018638024814 ( -11.70 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -113.906235689650 + internal energy in gas = -113.898844834996 + internal energy in solvent = -113.894141487621 + delta internal energy = 0.004703347375 ( 2.95 kcal/mol) + total free energy in solvent = -113.912779512129 + polarization energy contribution = -0.018638024508 ( -11.70 kcal/mol) + total free energy in solvent including G(SMD-CDS) = -113.906235702765 G(SMD-CDS) energy contribution = 0.006543809363 ( 4.11 kcal/mol) - 1 M fixed-concentration free energy of solvation = -0.007390868866 ( -4.64 kcal/mol) + 1 M fixed-concentration free energy of solvation = -0.007390867770 ( -4.64 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.058329D+01 - MO Center= 1.1D-18, -1.4D-17, 6.7D-01, r^2= 1.5D-02 + MO Center= 8.1D-18, 1.5D-18, 6.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551494 1 O s 2 0.471461 1 O s Vector 2 Occ=2.000000D+00 E=-1.134833D+01 - MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02 + MO Center= -5.1D-17, -2.0D-17, -5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.563540 2 C s 25 0.466229 2 C s Vector 3 Occ=2.000000D+00 E=-1.422673D+00 - MO Center= -5.3D-16, 1.5D-15, 3.5D-01, r^2= 4.9D-01 + MO Center= -7.9D-16, 2.5D-15, 3.5D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500180 1 O s 10 0.355219 1 O s @@ -582,17 +576,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.085105 2 C pz 33 0.080387 2 C s Vector 4 Occ=2.000000D+00 E=-8.659213D-01 - MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00 + MO Center= 7.0D-16, -1.9D-14, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.418894 2 C s 33 0.312834 2 C s 10 -0.279515 1 O s 6 -0.238325 1 O s 25 -0.148295 2 C s 9 -0.128480 1 O pz - 32 -0.124013 2 C pz 48 0.112706 3 H s + 32 -0.124012 2 C pz 48 0.112706 3 H s 51 0.112706 4 H s 47 0.103218 3 H s Vector 5 Occ=2.000000D+00 E=-6.965863D-01 - MO Center= 5.5D-17, 3.1D-14, -2.4D-01, r^2= 1.3D+00 + MO Center= -1.2D-16, 5.5D-14, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.304038 2 C py 8 0.256818 1 O py @@ -602,17 +596,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.102971 3 H s 50 -0.102971 4 H s Vector 6 Occ=2.000000D+00 E=-6.664572D-01 - MO Center= 9.1D-16, -2.3D-14, 3.1D-01, r^2= 1.3D+00 + MO Center= 2.0D-15, -1.6D-14, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.339800 1 O pz 10 0.288212 1 O s 32 -0.282677 2 C pz 5 0.227265 1 O pz 13 0.224446 1 O pz 28 -0.172296 2 C pz 6 0.164557 1 O s 36 -0.115075 2 C pz - 48 0.080475 3 H s 51 0.080475 4 H s + 48 0.080474 3 H s 51 0.080474 4 H s Vector 7 Occ=2.000000D+00 E=-5.546508D-01 - MO Center= 5.1D-16, 9.8D-17, 3.4D-01, r^2= 9.3D-01 + MO Center= -2.5D-15, -1.2D-16, 3.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.361684 1 O px 11 0.327938 1 O px @@ -622,7 +616,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.037221 1 O px Vector 8 Occ=2.000000D+00 E=-4.472923D-01 - MO Center= -5.0D-17, 2.0D-15, 8.2D-03, r^2= 1.6D+00 + MO Center= -4.9D-17, -1.7D-14, 8.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378987 1 O py 8 0.366503 1 O py @@ -631,18 +625,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.136449 2 C py 45 0.134559 2 C dyz 47 -0.106856 3 H s 50 0.106856 4 H s - Vector 9 Occ=0.000000D+00 E= 7.942254D-02 - MO Center= 1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01 + Vector 9 Occ=0.000000D+00 E= 7.942256D-02 + MO Center= 5.6D-13, -9.1D-13, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 2.919629 2 C s 14 -2.152510 1 O s - 17 0.575342 1 O pz 33 0.564445 2 C s - 49 -0.473945 3 H s 52 -0.473945 4 H s - 36 0.399018 2 C pz 40 0.345603 2 C pz + 37 2.919628 2 C s 14 -2.152507 1 O s + 17 0.575341 1 O pz 33 0.564443 2 C s + 49 -0.473946 3 H s 52 -0.473946 4 H s + 36 0.399017 2 C pz 40 0.345601 2 C pz 29 -0.141108 2 C s 48 0.082170 3 H s Vector 10 Occ=0.000000D+00 E= 8.280688D-02 - MO Center= -1.0D-13, 7.8D-18, -8.3D-01, r^2= 6.6D+00 + MO Center= -6.1D-13, 2.1D-17, -8.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.079253 2 C px 15 -0.520830 1 O px @@ -652,17 +646,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.059148 2 C dxz Vector 11 Occ=0.000000D+00 E= 9.830171D-02 - MO Center= 9.4D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01 + MO Center= 1.8D-14, -5.1D-13, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.721635 2 C pz 14 1.598386 1 O s + 40 -1.721636 2 C pz 14 1.598386 1 O s 49 -0.483528 3 H s 52 -0.483528 4 H s - 33 -0.479625 2 C s 37 -0.246000 2 C s - 17 -0.202441 1 O pz 48 0.100282 3 H s + 33 -0.479625 2 C s 37 -0.246002 2 C s + 17 -0.202442 1 O pz 48 0.100282 3 H s 51 0.100282 4 H s 6 0.090292 1 O s - Vector 12 Occ=0.000000D+00 E= 9.912165D-02 - MO Center= 2.8D-18, 3.9D-13, -5.9D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E= 9.912164D-02 + MO Center= -3.8D-18, 1.3D-12, -5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.851249 2 C py 49 -0.864989 3 H s @@ -672,7 +666,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.046005 2 C py 35 0.041617 2 C py Vector 13 Occ=0.000000D+00 E= 1.575574D-01 - MO Center= -1.4D-14, 9.0D-17, -1.3D-01, r^2= 5.6D+00 + MO Center= 5.6D-14, -1.1D-16, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.908461 2 C px 38 -0.807911 2 C px @@ -682,37 +676,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.026758 2 C dxz 20 -0.026337 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.513814D-01 - MO Center= 3.1D-15, 8.9D-15, 1.2D+00, r^2= 5.9D+00 + MO Center= -3.7D-16, -4.4D-15, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.262332 1 O pz 33 2.200918 2 C s + 17 2.262333 1 O pz 33 2.200914 2 C s 14 -1.029725 1 O s 40 -0.600122 2 C pz 13 -0.280249 1 O pz 10 -0.269602 1 O s - 36 0.221963 2 C pz 37 0.081711 2 C s + 36 0.221964 2 C pz 37 0.081708 2 C s 48 -0.071177 3 H s 51 -0.071177 4 H s Vector 15 Occ=0.000000D+00 E= 2.637683D-01 - MO Center= -2.7D-15, 2.6D-13, -1.2D+00, r^2= 5.5D+00 + MO Center= -4.1D-14, 5.6D-13, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.614608 3 H s 52 2.614608 4 H s - 37 -1.758445 2 C s 33 -1.524062 2 C s - 36 1.059003 2 C pz 14 -0.940366 1 O s - 17 0.722221 1 O pz 40 0.629139 2 C pz + 37 -1.758445 2 C s 33 -1.524065 2 C s + 36 1.059002 2 C pz 14 -0.940365 1 O s + 17 0.722217 1 O pz 40 0.629140 2 C pz 29 -0.121024 2 C s 28 0.084052 2 C pz Vector 16 Occ=0.000000D+00 E= 2.850534D-01 - MO Center= -9.1D-18, 1.7D-14, 2.8D-01, r^2= 6.8D+00 + MO Center= -2.5D-17, 2.2D-13, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.629388 1 O py 49 -1.019021 3 H s + 16 1.629387 1 O py 49 -1.019021 3 H s 52 1.019021 4 H s 12 -0.582182 1 O py 39 -0.351150 2 C py 48 0.160526 3 H s 51 -0.160526 4 H s 35 0.155237 2 C py 4 -0.108836 1 O py 8 -0.096136 1 O py Vector 17 Occ=0.000000D+00 E= 3.053559D-01 - MO Center= 5.0D-14, 5.0D-18, 5.2D-01, r^2= 6.6D+00 + MO Center= 3.0D-14, -5.0D-17, 5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.937389 1 O px 38 -1.022995 2 C px @@ -721,7 +715,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.052564 2 C px 26 0.032874 2 C px Vector 18 Occ=0.000000D+00 E= 3.304251D-01 - MO Center= 2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00 + MO Center= -5.3D-17, -1.4D-12, -7.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.876702 3 H s 52 -2.876702 4 H s @@ -731,37 +725,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.032410 1 O dyz 47 0.025702 3 H s Vector 19 Occ=0.000000D+00 E= 3.616454D-01 - MO Center= -5.0D-14, 1.8D-13, 7.2D-01, r^2= 6.3D+00 + MO Center= -2.1D-14, 7.0D-13, 7.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.353356 1 O s 37 -2.918595 2 C s - 33 -2.117487 2 C s 10 -1.490382 1 O s + 14 6.353354 1 O s 37 -2.918595 2 C s + 33 -2.117485 2 C s 10 -1.490383 1 O s 40 -1.459669 2 C pz 17 -1.122573 1 O pz - 36 -0.391678 2 C pz 13 -0.267137 1 O pz + 36 -0.391676 2 C pz 13 -0.267136 1 O pz 6 -0.137002 1 O s 32 0.105947 2 C pz Vector 20 Occ=0.000000D+00 E= 4.824335D-01 - MO Center= -2.2D-15, -5.7D-14, -1.2D+00, r^2= 3.6D+00 + MO Center= 3.3D-15, 9.3D-14, -1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.187004 1 O s 33 -3.478305 2 C s - 36 -3.383087 2 C pz 10 1.702738 1 O s - 17 -1.507166 1 O pz 37 -1.446698 2 C s - 13 -1.049750 1 O pz 48 -0.469083 3 H s - 51 -0.469083 4 H s 40 0.222394 2 C pz + 14 4.187006 1 O s 33 -3.478304 2 C s + 36 -3.383086 2 C pz 10 1.702737 1 O s + 17 -1.507166 1 O pz 37 -1.446699 2 C s + 13 -1.049749 1 O pz 48 -0.469083 3 H s + 51 -0.469083 4 H s 40 0.222393 2 C pz - Vector 21 Occ=0.000000D+00 E= 6.349955D-01 - MO Center= -2.3D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00 + Vector 21 Occ=0.000000D+00 E= 6.349956D-01 + MO Center= 8.3D-15, -8.7D-12, -7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -3.755322 2 C s 14 3.534540 1 O s + 33 -3.755323 2 C s 14 3.534542 1 O s 49 -1.831927 3 H s 52 -1.831927 4 H s 48 1.365511 3 H s 51 1.365511 4 H s - 36 -1.211767 2 C pz 17 -1.192718 1 O pz - 13 -0.864570 1 O pz 10 0.850603 1 O s + 36 -1.211768 2 C pz 17 -1.192719 1 O pz + 13 -0.864570 1 O pz 10 0.850604 1 O s Vector 22 Occ=0.000000D+00 E= 6.368957D-01 - MO Center= -1.9D-17, 2.3D-12, -3.3D-01, r^2= 3.4D+00 + MO Center= -8.4D-17, 8.7D-12, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.384123 2 C py 48 -1.454104 3 H s @@ -771,7 +765,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.105546 1 O py 4 -0.086624 1 O py Vector 23 Occ=0.000000D+00 E= 7.083956D-01 - MO Center= 2.4D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00 + MO Center= -1.5D-14, 3.3D-17, -5.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.658612 2 C px 30 -1.012686 2 C px @@ -781,7 +775,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.037863 1 O dxz 3 0.030239 1 O px Vector 24 Occ=0.000000D+00 E= 8.245183D-01 - MO Center= 1.8D-15, 2.1D-12, -8.7D-01, r^2= 2.7D+00 + MO Center= 2.1D-15, 3.6D-12, -8.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.939553 2 C s 14 -1.782957 1 O s @@ -791,7 +785,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.740643 1 O s 17 0.506735 1 O pz Vector 25 Occ=0.000000D+00 E= 8.329376D-01 - MO Center= 2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00 + MO Center= 8.0D-18, -3.6D-12, -7.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.851637 2 C py 49 -2.568853 3 H s @@ -801,27 +795,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.253920 2 C py 12 -0.204375 1 O py Vector 26 Occ=0.000000D+00 E= 9.675754D-01 - MO Center= 5.1D-15, -1.8D-15, 4.0D-01, r^2= 2.4D+00 + MO Center= -1.4D-15, -5.8D-14, 4.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.390500 2 C s 14 -3.093610 1 O s + 33 4.390502 2 C s 14 -3.093611 1 O s 17 1.841488 1 O pz 29 -1.717215 2 C s - 36 1.530154 2 C pz 13 -0.882564 1 O pz - 32 -0.842296 2 C pz 37 0.664370 2 C s + 36 1.530155 2 C pz 13 -0.882564 1 O pz + 32 -0.842295 2 C pz 37 0.664371 2 C s 44 -0.316605 2 C dyy 41 -0.290141 2 C dxx Vector 27 Occ=0.000000D+00 E= 1.247691D+00 - MO Center= 9.0D-15, -1.3D-14, 5.3D-01, r^2= 2.3D+00 + MO Center= -5.3D-15, 2.1D-14, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.292785 2 C s 14 -3.026574 1 O s - 13 2.757088 1 O pz 10 -2.389455 1 O s + 33 4.292786 2 C s 14 -3.026575 1 O s + 13 2.757088 1 O pz 10 -2.389456 1 O s 36 2.210402 2 C pz 9 -0.708684 1 O pz 37 0.640084 2 C s 46 0.433829 2 C dzz - 17 0.336685 1 O pz 6 0.301105 1 O s + 17 0.336686 1 O pz 6 0.301105 1 O s Vector 28 Occ=0.000000D+00 E= 1.302602D+00 - MO Center= -4.8D-15, -2.2D-16, 7.1D-01, r^2= 2.2D+00 + MO Center= 1.3D-14, -2.2D-17, 7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.876736 1 O px 15 -1.106208 1 O px @@ -831,7 +825,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.051920 1 O dxz Vector 29 Occ=0.000000D+00 E= 1.303108D+00 - MO Center= 4.1D-16, 1.0D-14, 7.3D-01, r^2= 2.3D+00 + MO Center= 1.9D-16, -1.2D-14, 7.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.975563 1 O py 16 -1.119842 1 O py @@ -841,23 +835,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.156335 3 H s 51 -0.156335 4 H s Vector 30 Occ=0.000000D+00 E= 1.470547D+00 - MO Center= -1.2D-15, 3.1D-17, -5.1D-01, r^2= 7.9D-01 + MO Center= -5.9D-16, 9.0D-16, -5.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.716021 2 C dxy 19 0.126374 1 O dxy Vector 31 Occ=0.000000D+00 E= 1.575845D+00 - MO Center= -7.0D-15, -2.3D-14, 6.9D-01, r^2= 2.3D+00 + MO Center= -6.9D-15, -2.1D-15, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.514969 1 O s 14 -2.883519 1 O s - 6 -1.572469 1 O s 37 1.242465 2 C s - 40 0.741595 2 C pz 36 -0.737195 2 C pz + 10 4.514970 1 O s 14 -2.883520 1 O s + 6 -1.572469 1 O s 37 1.242466 2 C s + 40 0.741595 2 C pz 36 -0.737194 2 C pz 33 -0.558994 2 C s 32 -0.467633 2 C pz 13 -0.447474 1 O pz 29 -0.379276 2 C s Vector 32 Occ=0.000000D+00 E= 1.628239D+00 - MO Center= 6.6D-16, 7.5D-17, -3.9D-01, r^2= 1.0D+00 + MO Center= -4.6D-16, -1.1D-16, -3.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.777905 2 C dxz 11 -0.409601 1 O px @@ -867,17 +861,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.062152 2 C px Vector 33 Occ=0.000000D+00 E= 1.746854D+00 - MO Center= 3.0D-15, -2.8D-14, -6.3D-01, r^2= 1.4D+00 + MO Center= 7.7D-16, -5.2D-14, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.025746 2 C s 48 -1.249685 3 H s + 33 2.025745 2 C s 48 -1.249685 3 H s 51 -1.249685 4 H s 41 -0.951747 2 C dxx - 44 0.953649 2 C dyy 10 -0.911046 1 O s - 14 -0.549262 1 O s 49 0.533916 3 H s - 52 0.533916 4 H s 13 0.490999 1 O pz + 44 0.953649 2 C dyy 10 -0.911042 1 O s + 14 -0.549263 1 O s 49 0.533917 3 H s + 52 0.533917 4 H s 13 0.490999 1 O pz Vector 34 Occ=0.000000D+00 E= 1.798233D+00 - MO Center= -5.6D-17, 3.1D-14, -5.4D-01, r^2= 1.7D+00 + MO Center= -2.8D-18, 5.8D-14, -5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.888711 2 C dyz 48 1.473168 3 H s @@ -887,17 +881,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 -0.251135 3 H s 50 0.251135 4 H s Vector 35 Occ=0.000000D+00 E= 2.220018D+00 - MO Center= 4.4D-16, 3.2D-15, -5.5D-01, r^2= 1.2D+00 + MO Center= 1.3D-15, 8.5D-16, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.442230 2 C s 14 -1.684223 1 O s - 36 1.468284 2 C pz 46 1.175852 2 C dzz - 10 -0.907435 1 O s 41 -0.786113 2 C dxx + 36 1.468285 2 C pz 46 1.175852 2 C dzz + 10 -0.907436 1 O s 41 -0.786113 2 C dxx 17 0.740261 1 O pz 44 -0.691732 2 C dyy 9 0.677440 1 O pz 37 0.511814 2 C s Vector 36 Occ=0.000000D+00 E= 2.648292D+00 - MO Center= 4.7D-16, 6.3D-16, -1.0D+00, r^2= 1.9D+00 + MO Center= -2.4D-16, -7.8D-14, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.543937 3 H s 51 1.543937 4 H s @@ -907,7 +901,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.486958 2 C pz 14 0.476047 1 O s Vector 37 Occ=0.000000D+00 E= 2.712572D+00 - MO Center= -7.3D-18, -2.1D-15, -7.6D-01, r^2= 1.8D+00 + MO Center= 2.5D-17, 8.6D-14, -7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.360369 3 H s 52 1.360369 4 H s @@ -917,7 +911,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.595281 2 C py 39 0.549501 2 C py Vector 38 Occ=0.000000D+00 E= 2.991639D+00 - MO Center= 1.2D-14, 1.9D-17, -4.6D-01, r^2= 9.4D-01 + MO Center= 1.4D-14, 5.3D-16, -4.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.427383 2 C px 26 -1.279313 2 C px @@ -927,7 +921,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.045548 1 O px Vector 39 Occ=0.000000D+00 E= 3.204728D+00 - MO Center= -3.6D-15, -7.5D-16, 4.3D-01, r^2= 7.8D-01 + MO Center= -1.9D-15, -7.8D-16, 4.3D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.413824 2 C s 21 -0.815394 1 O dyy @@ -937,13 +931,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.367798 2 C pz 28 -0.300892 2 C pz Vector 40 Occ=0.000000D+00 E= 3.205429D+00 - MO Center= 1.0D-15, 7.2D-17, 6.5D-01, r^2= 4.2D-01 + MO Center= 6.8D-16, -1.4D-16, 6.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.734609 1 O dxy 42 -0.283038 2 C dxy Vector 41 Occ=0.000000D+00 E= 3.384091D+00 - MO Center= -5.5D-15, -3.2D-15, -5.2D-01, r^2= 1.2D+00 + MO Center= -1.2D-14, -7.5D-15, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.156150 2 C s 44 -1.588742 2 C dyy @@ -953,17 +947,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.498294 3 H s 50 0.498294 4 H s Vector 42 Occ=0.000000D+00 E= 3.488366D+00 - MO Center= -1.5D-16, 9.0D-15, -6.9D-01, r^2= 9.6D-01 + MO Center= -5.4D-16, 1.0D-14, -6.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.585353 2 C py 35 -1.314238 2 C py - 27 -1.175022 2 C py 47 -0.745633 3 H s + 31 1.585353 2 C py 35 -1.314239 2 C py + 27 -1.175021 2 C py 47 -0.745633 3 H s 50 0.745633 4 H s 48 0.577519 3 H s 51 -0.577519 4 H s 45 -0.560175 2 C dyz 49 0.339510 3 H s 52 -0.339510 4 H s Vector 43 Occ=0.000000D+00 E= 3.662178D+00 - MO Center= 1.1D-14, 2.8D-16, -9.9D-02, r^2= 8.0D-01 + MO Center= -1.5D-15, -2.4D-15, -9.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.933871 2 C pz 14 1.334494 1 O s @@ -973,7 +967,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.580267 2 C dxx 17 -0.529466 1 O pz Vector 44 Occ=0.000000D+00 E= 3.717042D+00 - MO Center= -1.6D-14, -8.3D-17, 4.9D-01, r^2= 7.1D-01 + MO Center= 2.6D-17, 2.3D-17, 4.9D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.831558 1 O dxz 43 0.934237 2 C dxz @@ -982,7 +976,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 -0.161052 2 C px Vector 45 Occ=0.000000D+00 E= 3.767030D+00 - MO Center= -1.4D-16, -3.5D-15, 4.0D-01, r^2= 9.2D-01 + MO Center= 1.2D-16, 1.1D-14, 4.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.826567 1 O dyz 45 1.179084 2 C dyz @@ -992,7 +986,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -0.315355 3 H s 51 0.315355 4 H s Vector 46 Occ=0.000000D+00 E= 4.189461D+00 - MO Center= -8.2D-16, 4.0D-16, 5.8D-01, r^2= 9.1D-01 + MO Center= -4.9D-16, -1.7D-15, 5.8D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.578241 1 O s 32 -2.011660 2 C pz @@ -1002,7 +996,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.591035 1 O dxx 36 -0.452290 2 C pz Vector 47 Occ=0.000000D+00 E= 5.528435D+00 - MO Center= 4.4D-16, 4.9D-17, 6.6D-01, r^2= 5.5D-01 + MO Center= 4.3D-15, -1.9D-16, 6.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.528577 1 O px 3 -1.289855 1 O px @@ -1012,7 +1006,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.052238 1 O dxz 26 0.034033 2 C px Vector 48 Occ=0.000000D+00 E= 5.569706D+00 - MO Center= 8.0D-17, -6.7D-15, 6.5D-01, r^2= 5.6D-01 + MO Center= 5.8D-16, -5.2D-15, 6.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.556598 1 O py 4 -1.288861 1 O py @@ -1022,27 +1016,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 0.132858 4 H s 22 -0.071404 1 O dyz Vector 49 Occ=0.000000D+00 E= 6.111455D+00 - MO Center= -1.6D-15, 8.4D-16, 7.7D-01, r^2= 6.1D-01 + MO Center= -1.6D-15, 5.4D-15, 7.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.916706 1 O pz 10 -1.883499 1 O s + 9 1.916705 1 O pz 10 -1.883499 1 O s 14 1.377522 1 O s 5 -1.188176 1 O pz - 32 1.137696 2 C pz 6 -1.024057 1 O s + 32 1.137695 2 C pz 6 -1.024058 1 O s 46 0.894851 2 C dzz 21 0.783644 1 O dyy 18 0.768869 1 O dxx 37 -0.514551 2 C s Vector 50 Occ=0.000000D+00 E= 6.943042D+00 - MO Center= 1.5D-15, 7.1D-15, 4.1D-01, r^2= 5.0D-01 + MO Center= -4.1D-15, 1.7D-15, 4.1D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.234325 1 O s 23 -1.888903 1 O dzz 18 -1.368122 1 O dxx 21 -1.355457 1 O dyy - 9 1.183659 1 O pz 32 0.995654 2 C pz - 10 0.935320 1 O s 46 0.851750 2 C dzz + 9 1.183660 1 O pz 32 0.995654 2 C pz + 10 0.935320 1 O s 46 0.851751 2 C dzz 2 -0.643934 1 O s 5 -0.554491 1 O pz Vector 51 Occ=0.000000D+00 E= 2.755288D+01 - MO Center= -3.7D-16, -6.0D-16, -5.2D-01, r^2= 1.5D-01 + MO Center= 4.4D-17, 3.1D-15, -5.2D-01, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.567974 2 C s 24 -2.114633 2 C s @@ -1052,7 +1046,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.257591 1 O pz 37 -0.173931 2 C s Vector 52 Occ=0.000000D+00 E= 5.703282D+01 - MO Center= -2.5D-18, 1.8D-16, 6.7D-01, r^2= 6.9D-02 + MO Center= -9.7D-17, 4.7D-17, 6.7D-01, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.713438 1 O s 1 -2.323555 1 O s @@ -1080,18 +1074,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.580467 -0.790231 -0.790231 -0.000004 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -1.580467 -0.790232 -0.790232 -0.000004 2 2 0 0 -8.677774 -4.338887 -4.338887 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -8.354997 -7.313003 -7.313003 6.271009 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.997820 -18.408078 -18.408078 27.818335 - - - Parallel integral file used 10 records with 0 large values + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.997820 -18.408077 -18.408077 27.818335 NWChem TDDFT Module ------------------- @@ -1131,12 +1122,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Algorithm : Incore multiple tensor contraction Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -1160,14 +1153,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 number of -cosmo- surface points = 276 molecular surface = 53.589 angstrom**2 molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 Memory Information ------------------ - Available GA space size is 104854068 doubles - Available MA space size is 26209740 doubles + Available GA space size is 157282868 doubles + Available MA space size is 52424140 doubles Length of a trial vector is 352 Estimated peak GA usage is 6563952 doubles Estimated peak MA usage is 51000 doubles @@ -1193,26 +1189,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.20E+00 0.10+100 1.8 - 2 20 0 0.10E+00 0.34E-01 2.0 - 3 30 0 0.37E-01 0.24E-01 2.0 - 4 40 0 0.24E+00 0.45E-01 2.0 - 5 50 0 0.57E-01 0.30E-01 2.1 - 6 60 3 0.15E-01 0.20E-02 2.0 - 7 67 5 0.35E-02 0.75E-04 1.9 - 8 72 9 0.68E-03 0.29E-05 1.9 - 9 73 9 0.11E-03 0.98E-07 1.6 - 10 74 10 0.87E-04 0.38E-08 1.7 + 1 10 0 0.20E+00 0.10+100 1.3 + 2 20 0 0.10E+00 0.34E-01 1.4 + 3 30 0 0.37E-01 0.24E-01 1.5 + 4 40 0 0.24E+00 0.45E-01 1.3 + 5 50 0 0.57E-01 0.30E-01 1.4 + 6 60 3 0.15E-01 0.20E-02 1.3 + 7 67 5 0.35E-02 0.75E-04 1.3 + 8 72 9 0.68E-03 0.29E-05 1.2 + 9 73 9 0.11E-03 0.98E-07 0.9 + 10 74 10 0.87E-04 0.38E-08 0.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a -113.906235689650 a.u. + Ground state a -113.906235702765 a.u. ---------------------------------------------------------------------------- - Root 1 singlet a 0.183867542 a.u. 5.0033 eV + Root 1 singlet a 0.183867544 a.u. 5.0033 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.66751 XZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.66751 XZ 0.00000 Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000147 @@ -1227,15 +1223,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Occ. 8 a --- Virt. 23 a -0.08836 Occ. 8 a --- Virt. 28 a 0.05561 ---------------------------------------------------------------------------- - Root 2 singlet a 0.326533088 a.u. 8.8854 eV + Root 2 singlet a 0.326533101 a.u. 8.8854 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.05701 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments X -0.00000 Y 0.05701 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 Transition Moments YY 0.00000 YZ -1.50372 ZZ 0.00000 - Dipole Oscillator Strength 0.0007075204 + Dipole Oscillator Strength 0.0007075209 Electric Quadrupole 0.0000004192 Magnetic Dipole 0.0000019230 - Total Oscillator Strength 0.0007098626 + Total Oscillator Strength 0.0007098631 Occ. 5 a --- Virt. 11 a -0.06277 Occ. 8 a --- Virt. 9 a 0.91765 @@ -1244,34 +1240,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Occ. 8 a --- Virt. 15 a 0.09213 Occ. 8 a --- Virt. 19 a 0.22534 ---------------------------------------------------------------------------- - Root 3 singlet a 0.363278698 a.u. 9.8853 eV + Root 3 singlet a 0.363278701 a.u. 9.8853 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.59452 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -1.18743 ZZ -0.00000 - Dipole Oscillator Strength 0.0856021171 + Transition Moments X 0.00000 Y -0.59452 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 1.18743 ZZ 0.00000 + Dipole Oscillator Strength 0.0856021190 Electric Quadrupole 0.0000003600 Magnetic Dipole 0.0000001717 - Total Oscillator Strength 0.0856026488 - - Occ. 5 a --- Virt. 9 a -0.09506 - Occ. 5 a --- Virt. 11 a -0.05636 - Occ. 8 a --- Virt. 9 a 0.29389 - Occ. 8 a --- Virt. 11 a 0.91442 - Occ. 8 a --- Virt. 14 a -0.08529 - Occ. 8 a --- Virt. 15 a 0.16204 - Occ. 8 a --- Virt. 19 a -0.10716 - Occ. 8 a --- Virt. 20 a 0.11252 + Total Oscillator Strength 0.0856026507 + + Occ. 5 a --- Virt. 9 a 0.09506 + Occ. 5 a --- Virt. 11 a 0.05636 + Occ. 8 a --- Virt. 9 a -0.29389 + Occ. 8 a --- Virt. 11 a -0.91442 + Occ. 8 a --- Virt. 14 a 0.08529 + Occ. 8 a --- Virt. 15 a -0.16204 + Occ. 8 a --- Virt. 19 a 0.10716 + Occ. 8 a --- Virt. 20 a -0.11252 ---------------------------------------------------------------------------- - Root 4 singlet a 0.364604507 a.u. 9.9214 eV + Root 4 singlet a 0.364604504 a.u. 9.9214 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.95272 + Transition Moments X 0.00000 Y -0.00000 Z -0.95272 Transition Moments XX 0.49134 XY -0.00000 XZ -0.00000 Transition Moments YY 0.74384 YZ 0.00000 ZZ -0.05552 - Dipole Oscillator Strength 0.2206305999 + Dipole Oscillator Strength 0.2206305645 Electric Quadrupole 0.0000000431 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2206306430 + Total Oscillator Strength 0.2206306076 Occ. 4 a --- Virt. 9 a -0.05479 Occ. 5 a --- Virt. 16 a 0.08319 @@ -1283,111 +1279,111 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Occ. 8 a --- Virt. 18 a 0.14784 Occ. 8 a --- Virt. 22 a 0.07962 ---------------------------------------------------------------------------- - Root 5 singlet a 0.384584651 a.u. 10.4651 eV + Root 5 singlet a 0.384584653 a.u. 10.4651 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00614 XZ -0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00614 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000001224 Total Oscillator Strength 0.0000001224 - Occ. 5 a --- Virt. 10 a 0.10407 - Occ. 5 a --- Virt. 13 a 0.11107 - Occ. 5 a --- Virt. 17 a 0.08364 - Occ. 8 a --- Virt. 10 a 0.57883 - Occ. 8 a --- Virt. 13 a -0.77476 - Occ. 8 a --- Virt. 17 a 0.15123 - Occ. 8 a --- Virt. 23 a 0.09607 + Occ. 5 a --- Virt. 10 a -0.10407 + Occ. 5 a --- Virt. 13 a -0.11107 + Occ. 5 a --- Virt. 17 a -0.08364 + Occ. 8 a --- Virt. 10 a -0.57883 + Occ. 8 a --- Virt. 13 a 0.77476 + Occ. 8 a --- Virt. 17 a -0.15123 + Occ. 8 a --- Virt. 23 a -0.09607 ---------------------------------------------------------------------------- - Root 6 singlet a 0.385428156 a.u. 10.4880 eV + Root 6 singlet a 0.385428158 a.u. 10.4880 eV ---------------------------------------------------------------------------- - Transition Moments X 0.01041 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -1.11730 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X -0.01041 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.11730 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000278447 Electric Quadrupole 0.0000003806 Magnetic Dipole 0.0000075250 Total Oscillator Strength 0.0000357503 - Occ. 3 a --- Virt. 10 a 0.05249 - Occ. 3 a --- Virt. 13 a 0.06063 - Occ. 6 a --- Virt. 10 a -0.72537 - Occ. 6 a --- Virt. 13 a -0.62490 - Occ. 6 a --- Virt. 17 a -0.23224 - Occ. 6 a --- Virt. 23 a 0.11263 - Occ. 6 a --- Virt. 28 a -0.06271 + Occ. 3 a --- Virt. 10 a -0.05249 + Occ. 3 a --- Virt. 13 a -0.06063 + Occ. 6 a --- Virt. 10 a 0.72537 + Occ. 6 a --- Virt. 13 a 0.62490 + Occ. 6 a --- Virt. 17 a 0.23224 + Occ. 6 a --- Virt. 23 a -0.11263 + Occ. 6 a --- Virt. 28 a 0.06271 ---------------------------------------------------------------------------- Root 7 singlet a 0.385532030 a.u. 10.4909 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.58827 - Transition Moments XX 0.50640 XY -0.00000 XZ -0.00000 - Transition Moments YY -0.61906 YZ 0.00000 ZZ -0.94182 - Dipole Oscillator Strength 0.0889465772 + Transition Moments X -0.00000 Y -0.00000 Z 0.58827 + Transition Moments XX -0.50640 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.61906 YZ 0.00000 ZZ 0.94182 + Dipole Oscillator Strength 0.0889466018 Electric Quadrupole 0.0000001764 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0889467536 - - Occ. 6 a --- Virt. 20 a 0.07668 - Occ. 6 a --- Virt. 21 a 0.05002 - Occ. 6 a --- Virt. 24 a -0.05327 - Occ. 6 a --- Virt. 26 a 0.05455 - Occ. 6 a --- Virt. 27 a 0.05192 - Occ. 7 a --- Virt. 10 a -0.65303 - Occ. 7 a --- Virt. 13 a -0.42459 - Occ. 7 a --- Virt. 17 a -0.10565 - Occ. 8 a --- Virt. 12 a -0.54357 - Occ. 8 a --- Virt. 16 a 0.13947 - Occ. 8 a --- Virt. 18 a -0.14933 - Occ. 8 a --- Virt. 22 a 0.08680 + Total Oscillator Strength 0.0889467782 + + Occ. 6 a --- Virt. 20 a -0.07668 + Occ. 6 a --- Virt. 21 a -0.05002 + Occ. 6 a --- Virt. 24 a 0.05327 + Occ. 6 a --- Virt. 26 a -0.05455 + Occ. 6 a --- Virt. 27 a -0.05192 + Occ. 7 a --- Virt. 10 a 0.65303 + Occ. 7 a --- Virt. 13 a 0.42459 + Occ. 7 a --- Virt. 17 a 0.10565 + Occ. 8 a --- Virt. 12 a 0.54357 + Occ. 8 a --- Virt. 16 a -0.13947 + Occ. 8 a --- Virt. 18 a 0.14933 + Occ. 8 a --- Virt. 22 a -0.08680 ---------------------------------------------------------------------------- - Root 8 singlet a 0.417704168 a.u. 11.3663 eV + Root 8 singlet a 0.417704167 a.u. 11.3663 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.73504 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.73504 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000002097 Magnetic Dipole 0.0000013916 Total Oscillator Strength 0.0000016013 - Occ. 5 a --- Virt. 10 a -0.70740 - Occ. 5 a --- Virt. 13 a -0.60933 - Occ. 5 a --- Virt. 17 a -0.18605 - Occ. 5 a --- Virt. 23 a 0.10573 - Occ. 8 a --- Virt. 10 a 0.21390 - Occ. 8 a --- Virt. 13 a -0.07958 - Occ. 8 a --- Virt. 17 a -0.15468 + Occ. 5 a --- Virt. 10 a 0.70740 + Occ. 5 a --- Virt. 13 a 0.60933 + Occ. 5 a --- Virt. 17 a 0.18605 + Occ. 5 a --- Virt. 23 a -0.10573 + Occ. 8 a --- Virt. 10 a -0.21390 + Occ. 8 a --- Virt. 13 a 0.07958 + Occ. 8 a --- Virt. 17 a 0.15468 ---------------------------------------------------------------------------- - Root 9 singlet a 0.431429068 a.u. 11.7398 eV + Root 9 singlet a 0.431429078 a.u. 11.7398 eV ---------------------------------------------------------------------------- - Transition Moments X -0.62554 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.46704 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.1125442197 + Transition Moments X 0.62554 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.46704 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1125442558 Electric Quadrupole 0.0000000933 Magnetic Dipole 0.0000000170 - Total Oscillator Strength 0.1125443300 + Total Oscillator Strength 0.1125443661 - Occ. 7 a --- Virt. 9 a 0.88923 - Occ. 7 a --- Virt. 11 a -0.38387 - Occ. 7 a --- Virt. 15 a 0.05459 - Occ. 7 a --- Virt. 19 a 0.23643 + Occ. 7 a --- Virt. 9 a -0.88923 + Occ. 7 a --- Virt. 11 a 0.38387 + Occ. 7 a --- Virt. 15 a -0.05459 + Occ. 7 a --- Virt. 19 a -0.23643 ---------------------------------------------------------------------------- - Root 10 singlet a 0.465493118 a.u. 12.6667 eV + Root 10 singlet a 0.465493130 a.u. 12.6667 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.31030 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.24482 ZZ -0.00000 - Dipole Oscillator Strength 0.0298796469 + Transition Moments X 0.00000 Y 0.31030 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.24483 ZZ 0.00000 + Dipole Oscillator Strength 0.0298795071 Electric Quadrupole 0.0000000322 Magnetic Dipole 0.0000032653 - Total Oscillator Strength 0.0298829444 + Total Oscillator Strength 0.0298828046 Occ. 5 a --- Virt. 9 a -0.08048 Occ. 5 a --- Virt. 11 a 0.11029 - Occ. 5 a --- Virt. 14 a -0.09492 + Occ. 5 a --- Virt. 14 a -0.09493 Occ. 8 a --- Virt. 9 a -0.08058 Occ. 8 a --- Virt. 14 a -0.96233 Occ. 8 a --- Virt. 19 a 0.08774 @@ -1396,12 +1392,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Target root = 1 Target symmetry = none - Ground state energy = -113.906235689650 - Excitation energy = 0.183867542154 - Excited state energy = -113.722368147497 + Ground state energy = -113.906235702765 + Excitation energy = 0.183867543588 + Excited state energy = -113.722368159177 - stored tddft:energy -113.72236814749651 - fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet + stored tddft:energy -113.72236815917697 + fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet + open iostat 0 CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si @@ -1411,12 +1408,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ./H2COWat_VEMExc_CISHF.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -1440,6 +1439,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 number of -cosmo- surface points = 276 molecular surface = 53.589 angstrom**2 molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 @@ -1447,10 +1449,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of Singlet roots 1 Singlet roots 1 - Start at time cpu: 20.5s wall: 20.5s + Start at time cpu: 15.4s wall: 15.4s nroot: 1 -TDDFT Energy Check( 1) = 0.18386754215365 +TDDFT Energy Check( 1) = 0.18386754358833 Iterative solution of linear equations @@ -1459,19 +1461,19 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-05 - Start time 26.8 + Start time 18.8 iter nsub residual time ---- ------ -------- --------- - 1 1 1.22D-01 28.5 - 2 2 2.65D-02 30.2 - 3 3 5.53D-03 31.8 - 4 4 1.33D-03 33.4 - 5 5 3.97D-04 35.0 - 6 6 8.37D-05 36.5 - 7 7 1.51D-05 38.1 - 8 8 1.65D-06 39.5 + 1 1 1.22D-01 19.6 + 2 2 2.65D-02 20.5 + 3 3 5.53D-03 21.4 + 4 4 1.33D-03 22.3 + 5 5 3.97D-04 23.2 + 6 6 8.37D-05 24.2 + 7 7 1.51D-05 25.3 + 8 8 1.65D-06 26.2 Multipole analysis of the density --------------------------------- @@ -1481,11 +1483,11 @@ Iterative solution of linear equations 0 0 0 0 -0.000000 1 1 0 0 0.000000 - 1 0 1 0 0.000000 + 1 0 1 0 -0.000000 1 0 0 1 -1.038719 2 2 0 0 -10.555305 - 2 1 1 0 0.000000 + 2 1 1 0 -0.000000 2 1 0 1 -0.000000 2 0 2 0 -7.384733 2 0 1 1 -0.000000 @@ -1503,18 +1505,18 @@ Iterative solution of linear equations excitation spectrum data: GS = initial state, ES = final state iteration #1 - (1) GS equilibrium total free energy = -113.9127794990 - (2) GS polarization free energy = -0.0186380248 ( -0.5072 eV) - (3) GSRF ES total free energy = -113.7289119569 - (4) GSRF ES polarization free energy = -0.0047785681 ( -0.1300 eV) - (5) GSRF excitation energy (3) - (1) = 0.1838675422 ( 5.0033 eV) - (6) cGSRF ES total free energy = -113.7318080898 - (7) cGSRF ES polarization free energy = -0.0076747011 ( -0.2088 eV) - (8) fast polarization component of (7) = -0.0050473804 ( -0.1373 eV) - (9) 1/2 * delV * delQdyn term = -0.0028961329 ( -0.0788 eV) - (10) cGSRF excitation energy (6) - (1) = 0.1809714092 ( 4.9245 eV) - - TDDFT Gradient time cpu: 24.1s wall: 24.1s + (1) GS equilibrium total free energy = -113.9127795121 + (2) GS polarization free energy = -0.0186380245 ( -0.5072 eV) + (3) GSRF ES total free energy = -113.7289119685 + (4) GSRF ES polarization free energy = -0.0047785675 ( -0.1300 eV) + (5) GSRF excitation energy (3) - (1) = 0.1838675436 ( 5.0033 eV) + (6) cGSRF ES total free energy = -113.7317610157 + (7) cGSRF ES polarization free energy = -0.0076276147 ( -0.2076 eV) + (8) fast polarization component of (7) = -0.0049653190 ( -0.1351 eV) + (9) 1/2 * delV * delQdyn term = -0.0028490472 ( -0.0775 eV) + (10) cGSRF excitation energy (6) - (1) = 0.1810184964 ( 4.9258 eV) + + TDDFT Gradient time cpu: 13.8s wall: 13.8s NWChem DFT Module ----------------- @@ -1531,12 +1533,14 @@ Iterative solution of linear equations H 6-311+G* 3 3 3s + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -1583,6 +1587,9 @@ Iterative solution of linear equations ...... end of -cosmo- initialization ...... + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 @@ -1638,63 +1645,51 @@ Iterative solution of linear equations - Time after variat. SCF: 44.6 - Time prior to 1st pass: 44.6 - - Integral file = ./H2COWat_VEMExc_CISHF.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 10 Max. records in file = 120026 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 6.120D+04 #integrals = 3.799D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 29.2 + Time prior to 1st pass: 29.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.45 12447348 - Stack Space remaining (MW): 13.11 13106780 + Heap Space remaining (MW): 26.21 26209922 + Stack Space remaining (MW): 26.21 26213980 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0 1 -113.9031153149 -1.45D+02 0.00D+00 44.7 - d= 0,ls=0.0 2 -113.9031153149 0.00D+00 0.00D+00 44.8 + d= 0,ls=0.0 1 -113.9031660535 -1.45D+02 0.00D+00 29.4 + d= 0,ls=0.0 2 -113.9031660535 0.00D+00 0.00D+00 29.5 - Total DFT energy = -113.903115314863 - One electron energy = -217.761130047988 - Coulomb energy = 86.406174158795 - Exchange-Corr. energy = -14.095001270170 + Total DFT energy = -113.903166053518 + One electron energy = -217.761643304827 + Coulomb energy = 86.406174170985 + Exchange-Corr. energy = -14.095001285865 Nuclear repulsion energy = 31.351889783871 - COSMO energy = 0.194952060629 + COSMO energy = 0.195414582317 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.2s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.057673D+01 - MO Center= 1.1D-18, -1.4D-17, 6.7D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-2.057684D+01 + MO Center= 8.1D-18, 1.5D-18, 6.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551494 1 O s 2 0.471461 1 O s - Vector 2 Occ=2.000000D+00 E=-1.135167D+01 - MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.135161D+01 + MO Center= -5.1D-17, -2.0D-17, -5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.563540 2 C s 25 0.466229 2 C s - Vector 3 Occ=2.000000D+00 E=-1.418862D+00 - MO Center= -5.3D-16, 1.5D-15, 3.5D-01, r^2= 4.9D-01 + Vector 3 Occ=2.000000D+00 E=-1.418924D+00 + MO Center= -7.9D-16, 2.5D-15, 3.5D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500180 1 O s 10 0.355219 1 O s @@ -1703,18 +1698,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.099545 1 O pz 25 -0.095766 2 C s 28 0.085105 2 C pz 33 0.080387 2 C s - Vector 4 Occ=2.000000D+00 E=-8.676697D-01 - MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.676413D-01 + MO Center= 7.0D-16, -1.9D-14, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.418894 2 C s 33 0.312834 2 C s 10 -0.279515 1 O s 6 -0.238325 1 O s 25 -0.148295 2 C s 9 -0.128480 1 O pz - 32 -0.124013 2 C pz 48 0.112706 3 H s + 32 -0.124012 2 C pz 48 0.112706 3 H s 51 0.112706 4 H s 47 0.103218 3 H s - Vector 5 Occ=2.000000D+00 E=-6.957795D-01 - MO Center= 5.5D-17, 3.1D-14, -2.4D-01, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-6.957925D-01 + MO Center= -1.2D-16, 5.4D-14, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.304038 2 C py 8 0.256818 1 O py @@ -1723,18 +1718,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.130038 3 H s 51 -0.130038 4 H s 47 0.102971 3 H s 50 -0.102971 4 H s - Vector 6 Occ=2.000000D+00 E=-6.625035D-01 - MO Center= 9.1D-16, -2.3D-14, 3.1D-01, r^2= 1.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.625677D-01 + MO Center= 2.0D-15, -1.6D-14, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.339800 1 O pz 10 0.288212 1 O s 32 -0.282677 2 C pz 5 0.227265 1 O pz 13 0.224446 1 O pz 28 -0.172296 2 C pz 6 0.164557 1 O s 36 -0.115075 2 C pz - 48 0.080475 3 H s 51 0.080475 4 H s + 48 0.080474 3 H s 51 0.080474 4 H s - Vector 7 Occ=2.000000D+00 E=-5.522137D-01 - MO Center= 4.7D-16, 9.8D-17, 3.4D-01, r^2= 9.3D-01 + Vector 7 Occ=2.000000D+00 E=-5.522533D-01 + MO Center= -2.5D-15, -1.2D-16, 3.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.361684 1 O px 11 0.327938 1 O px @@ -1743,8 +1738,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.088757 2 C dxz 20 -0.047099 1 O dxz 15 0.037221 1 O px - Vector 8 Occ=2.000000D+00 E=-4.439629D-01 - MO Center= -5.0D-17, 2.3D-15, 8.2D-03, r^2= 1.6D+00 + Vector 8 Occ=2.000000D+00 E=-4.440170D-01 + MO Center= -4.9D-17, -1.7D-14, 8.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378987 1 O py 8 0.366503 1 O py @@ -1753,8 +1748,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.136449 2 C py 45 0.134559 2 C dyz 47 -0.106856 3 H s 50 0.106856 4 H s - Vector 9 Occ=0.000000D+00 E= 7.780819D-02 - MO Center= -1.0D-13, 7.8D-18, -8.3D-01, r^2= 6.6D+00 + Vector 9 Occ=0.000000D+00 E= 7.788945D-02 + MO Center= -6.1D-13, 2.1D-17, -8.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.079253 2 C px 15 -0.520830 1 O px @@ -1763,28 +1758,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.109073 1 O px 26 0.089475 2 C px 43 -0.059148 2 C dxz - Vector 10 Occ=0.000000D+00 E= 7.811231D-02 - MO Center= 1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01 + Vector 10 Occ=0.000000D+00 E= 7.813363D-02 + MO Center= 5.6D-13, -9.1D-13, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 2.919629 2 C s 14 -2.152510 1 O s - 17 0.575342 1 O pz 33 0.564445 2 C s - 49 -0.473945 3 H s 52 -0.473945 4 H s - 36 0.399018 2 C pz 40 0.345603 2 C pz + 37 2.919628 2 C s 14 -2.152507 1 O s + 17 0.575341 1 O pz 33 0.564443 2 C s + 49 -0.473946 3 H s 52 -0.473946 4 H s + 36 0.399017 2 C pz 40 0.345601 2 C pz 29 -0.141108 2 C s 48 0.082170 3 H s - Vector 11 Occ=0.000000D+00 E= 9.717306D-02 - MO Center= 9.2D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 9.719142D-02 + MO Center= 1.8D-14, -5.1D-13, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.721635 2 C pz 14 1.598386 1 O s + 40 -1.721636 2 C pz 14 1.598386 1 O s 49 -0.483528 3 H s 52 -0.483528 4 H s - 33 -0.479625 2 C s 37 -0.246000 2 C s - 17 -0.202441 1 O pz 48 0.100282 3 H s + 33 -0.479625 2 C s 37 -0.246002 2 C s + 17 -0.202442 1 O pz 48 0.100282 3 H s 51 0.100282 4 H s 6 0.090292 1 O s - Vector 12 Occ=0.000000D+00 E= 9.947920D-02 - MO Center= 2.8D-18, 3.8D-13, -5.9D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E= 9.947338D-02 + MO Center= -3.8D-18, 1.3D-12, -5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.851249 2 C py 49 -0.864989 3 H s @@ -1793,8 +1788,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.100919 4 H s 12 0.057260 1 O py 27 -0.046005 2 C py 35 0.041617 2 C py - Vector 13 Occ=0.000000D+00 E= 1.556370D-01 - MO Center= -1.5D-14, 9.0D-17, -1.3D-01, r^2= 5.6D+00 + Vector 13 Occ=0.000000D+00 E= 1.556682D-01 + MO Center= 5.3D-14, -1.1D-16, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.908461 2 C px 38 -0.807911 2 C px @@ -1803,38 +1798,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.128449 1 O px 3 -0.089164 1 O px 43 -0.026758 2 C dxz 20 -0.026337 1 O dxz - Vector 14 Occ=0.000000D+00 E= 2.555572D-01 - MO Center= 3.3D-15, 8.4D-15, 1.2D+00, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 2.554894D-01 + MO Center= 6.9D-17, -6.4D-15, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.262332 1 O pz 33 2.200918 2 C s + 17 2.262333 1 O pz 33 2.200914 2 C s 14 -1.029725 1 O s 40 -0.600122 2 C pz 13 -0.280249 1 O pz 10 -0.269602 1 O s - 36 0.221963 2 C pz 37 0.081711 2 C s + 36 0.221964 2 C pz 37 0.081708 2 C s 48 -0.071177 3 H s 51 -0.071177 4 H s - Vector 15 Occ=0.000000D+00 E= 2.618826D-01 - MO Center= -1.6D-15, 2.7D-13, -1.2D+00, r^2= 5.5D+00 + Vector 15 Occ=0.000000D+00 E= 2.619133D-01 + MO Center= -3.9D-14, 5.6D-13, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.614608 3 H s 52 2.614608 4 H s - 37 -1.758445 2 C s 33 -1.524062 2 C s - 36 1.059003 2 C pz 14 -0.940366 1 O s - 17 0.722221 1 O pz 40 0.629139 2 C pz + 37 -1.758445 2 C s 33 -1.524065 2 C s + 36 1.059002 2 C pz 14 -0.940365 1 O s + 17 0.722217 1 O pz 40 0.629140 2 C pz 29 -0.121024 2 C s 28 0.084052 2 C pz - Vector 16 Occ=0.000000D+00 E= 2.898825D-01 - MO Center= -9.1D-18, 1.7D-14, 2.8D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.898040D-01 + MO Center= -2.5D-17, 2.3D-13, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.629388 1 O py 49 -1.019021 3 H s + 16 1.629387 1 O py 49 -1.019021 3 H s 52 1.019021 4 H s 12 -0.582182 1 O py 39 -0.351150 2 C py 48 0.160526 3 H s 51 -0.160526 4 H s 35 0.155237 2 C py 4 -0.108836 1 O py 8 -0.096136 1 O py - Vector 17 Occ=0.000000D+00 E= 3.067857D-01 - MO Center= 4.7D-14, 5.0D-18, 5.2D-01, r^2= 6.6D+00 + Vector 17 Occ=0.000000D+00 E= 3.067624D-01 + MO Center= 2.9D-14, -5.0D-17, 5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.937389 1 O px 38 -1.022995 2 C px @@ -1842,8 +1837,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.128756 1 O px 30 0.110693 2 C px 34 -0.052564 2 C px 26 0.032874 2 C px - Vector 18 Occ=0.000000D+00 E= 3.314456D-01 - MO Center= 2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00 + Vector 18 Occ=0.000000D+00 E= 3.314290D-01 + MO Center= -5.3D-17, -1.4D-12, -7.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.876702 3 H s 52 -2.876702 4 H s @@ -1852,38 +1847,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.158109 2 C py 12 -0.033228 1 O py 22 0.032410 1 O dyz 47 0.025702 3 H s - Vector 19 Occ=0.000000D+00 E= 3.658065D-01 - MO Center= -4.5D-14, 1.8D-13, 7.2D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.657390D-01 + MO Center= -1.2D-14, 6.8D-13, 7.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.353356 1 O s 37 -2.918595 2 C s - 33 -2.117487 2 C s 10 -1.490382 1 O s + 14 6.353354 1 O s 37 -2.918595 2 C s + 33 -2.117485 2 C s 10 -1.490383 1 O s 40 -1.459669 2 C pz 17 -1.122573 1 O pz - 36 -0.391678 2 C pz 13 -0.267137 1 O pz + 36 -0.391676 2 C pz 13 -0.267136 1 O pz 6 -0.137002 1 O s 32 0.105947 2 C pz - Vector 20 Occ=0.000000D+00 E= 4.780596D-01 - MO Center= 9.1D-16, -5.3D-14, -1.2D+00, r^2= 3.6D+00 + Vector 20 Occ=0.000000D+00 E= 4.781308D-01 + MO Center= 3.8D-15, 8.1D-14, -1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.187004 1 O s 33 -3.478305 2 C s - 36 -3.383087 2 C pz 10 1.702738 1 O s - 17 -1.507166 1 O pz 37 -1.446698 2 C s - 13 -1.049750 1 O pz 48 -0.469083 3 H s - 51 -0.469083 4 H s 40 0.222394 2 C pz + 14 4.187006 1 O s 33 -3.478304 2 C s + 36 -3.383086 2 C pz 10 1.702737 1 O s + 17 -1.507166 1 O pz 37 -1.446699 2 C s + 13 -1.049749 1 O pz 48 -0.469083 3 H s + 51 -0.469083 4 H s 40 0.222393 2 C pz - Vector 21 Occ=0.000000D+00 E= 6.309744D-01 - MO Center= -2.2D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00 + Vector 21 Occ=0.000000D+00 E= 6.310398D-01 + MO Center= 8.1D-15, -8.7D-12, -7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -3.755322 2 C s 14 3.534540 1 O s + 33 -3.755323 2 C s 14 3.534542 1 O s 49 -1.831927 3 H s 52 -1.831927 4 H s 48 1.365511 3 H s 51 1.365511 4 H s - 36 -1.211767 2 C pz 17 -1.192718 1 O pz - 13 -0.864570 1 O pz 10 0.850603 1 O s + 36 -1.211768 2 C pz 17 -1.192719 1 O pz + 13 -0.864570 1 O pz 10 0.850604 1 O s - Vector 22 Occ=0.000000D+00 E= 6.364091D-01 - MO Center= -1.9D-17, 2.3D-12, -3.3D-01, r^2= 3.4D+00 + Vector 22 Occ=0.000000D+00 E= 6.364170D-01 + MO Center= -8.4D-17, 8.7D-12, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.384123 2 C py 48 -1.454104 3 H s @@ -1892,8 +1887,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 -0.428449 4 H s 16 -0.309009 1 O py 8 -0.105546 1 O py 4 -0.086624 1 O py - Vector 23 Occ=0.000000D+00 E= 7.016386D-01 - MO Center= 4.8D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.017484D-01 + MO Center= -1.4D-14, 3.3D-17, -5.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.658612 2 C px 30 -1.012686 2 C px @@ -1902,8 +1897,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.065085 1 O px 43 -0.045627 2 C dxz 20 0.037863 1 O dxz 3 0.030239 1 O px - Vector 24 Occ=0.000000D+00 E= 8.204800D-01 - MO Center= 1.6D-15, 2.1D-12, -8.7D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.205457D-01 + MO Center= 2.0D-15, 3.6D-12, -8.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.939553 2 C s 14 -1.782957 1 O s @@ -1912,8 +1907,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.932052 2 C pz 13 0.818061 1 O pz 10 -0.740643 1 O s 17 0.506735 1 O pz - Vector 25 Occ=0.000000D+00 E= 8.317895D-01 - MO Center= 2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.318082D-01 + MO Center= 8.0D-18, -3.6D-12, -7.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.851637 2 C py 49 -2.568853 3 H s @@ -1922,28 +1917,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.370209 3 H s 51 -0.370209 4 H s 27 -0.253920 2 C py 12 -0.204375 1 O py - Vector 26 Occ=0.000000D+00 E= 9.699024D-01 - MO Center= 4.2D-15, -7.1D-15, 4.0D-01, r^2= 2.4D+00 + Vector 26 Occ=0.000000D+00 E= 9.698646D-01 + MO Center= -1.8D-15, -4.8D-14, 4.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.390500 2 C s 14 -3.093610 1 O s + 33 4.390502 2 C s 14 -3.093611 1 O s 17 1.841488 1 O pz 29 -1.717215 2 C s - 36 1.530154 2 C pz 13 -0.882564 1 O pz - 32 -0.842296 2 C pz 37 0.664370 2 C s + 36 1.530155 2 C pz 13 -0.882564 1 O pz + 32 -0.842295 2 C pz 37 0.664371 2 C s 44 -0.316605 2 C dyy 41 -0.290141 2 C dxx - Vector 27 Occ=0.000000D+00 E= 1.251935D+00 - MO Center= 8.9D-15, -1.1D-14, 5.3D-01, r^2= 2.3D+00 + Vector 27 Occ=0.000000D+00 E= 1.251866D+00 + MO Center= -5.5D-15, 1.9D-14, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.292785 2 C s 14 -3.026574 1 O s - 13 2.757088 1 O pz 10 -2.389455 1 O s + 33 4.292786 2 C s 14 -3.026575 1 O s + 13 2.757088 1 O pz 10 -2.389456 1 O s 36 2.210402 2 C pz 9 -0.708684 1 O pz 37 0.640084 2 C s 46 0.433829 2 C dzz - 17 0.336685 1 O pz 6 0.301105 1 O s + 17 0.336686 1 O pz 6 0.301105 1 O s - Vector 28 Occ=0.000000D+00 E= 1.307146D+00 - MO Center= -4.4D-15, -2.2D-16, 7.1D-01, r^2= 2.2D+00 + Vector 28 Occ=0.000000D+00 E= 1.307072D+00 + MO Center= 1.2D-14, -2.2D-17, 7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.876736 1 O px 15 -1.106208 1 O px @@ -1952,8 +1947,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.155423 2 C dxz 30 -0.138064 2 C px 20 0.051920 1 O dxz - Vector 29 Occ=0.000000D+00 E= 1.312025D+00 - MO Center= 4.1D-16, 9.0D-15, 7.3D-01, r^2= 2.3D+00 + Vector 29 Occ=0.000000D+00 E= 1.311880D+00 + MO Center= 1.9D-16, -1.1D-14, 7.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.975563 1 O py 16 -1.119842 1 O py @@ -1962,24 +1957,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.221478 1 O py 31 -0.191820 2 C py 48 0.156335 3 H s 51 -0.156335 4 H s - Vector 30 Occ=0.000000D+00 E= 1.466802D+00 - MO Center= -8.4D-16, -1.4D-18, -5.1D-01, r^2= 7.9D-01 + Vector 30 Occ=0.000000D+00 E= 1.466863D+00 + MO Center= -1.0D-16, 6.7D-17, -5.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.716021 2 C dxy 19 0.126374 1 O dxy - Vector 31 Occ=0.000000D+00 E= 1.581956D+00 - MO Center= -5.4D-15, -1.6D-14, 6.9D-01, r^2= 2.3D+00 + Vector 31 Occ=0.000000D+00 E= 1.581857D+00 + MO Center= -4.0D-15, -1.3D-15, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.514969 1 O s 14 -2.883519 1 O s - 6 -1.572469 1 O s 37 1.242465 2 C s - 40 0.741595 2 C pz 36 -0.737195 2 C pz + 10 4.514970 1 O s 14 -2.883520 1 O s + 6 -1.572469 1 O s 37 1.242466 2 C s + 40 0.741595 2 C pz 36 -0.737194 2 C pz 33 -0.558994 2 C s 32 -0.467633 2 C pz 13 -0.447474 1 O pz 29 -0.379276 2 C s - Vector 32 Occ=0.000000D+00 E= 1.625327D+00 - MO Center= 3.3D-16, 6.5D-17, -3.9D-01, r^2= 1.0D+00 + Vector 32 Occ=0.000000D+00 E= 1.625374D+00 + MO Center= -5.2D-16, -1.1D-16, -3.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.777905 2 C dxz 11 -0.409601 1 O px @@ -1988,18 +1983,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.094790 2 C px 3 -0.071790 1 O px 30 -0.062152 2 C px - Vector 33 Occ=0.000000D+00 E= 1.743328D+00 - MO Center= 2.4D-15, -2.8D-14, -6.3D-01, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 1.743385D+00 + MO Center= 4.7D-16, -5.2D-14, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.025746 2 C s 48 -1.249685 3 H s + 33 2.025745 2 C s 48 -1.249685 3 H s 51 -1.249685 4 H s 41 -0.951747 2 C dxx - 44 0.953649 2 C dyy 10 -0.911046 1 O s - 14 -0.549262 1 O s 49 0.533916 3 H s - 52 0.533916 4 H s 13 0.490999 1 O pz + 44 0.953649 2 C dyy 10 -0.911042 1 O s + 14 -0.549263 1 O s 49 0.533917 3 H s + 52 0.533917 4 H s 13 0.490999 1 O pz - Vector 34 Occ=0.000000D+00 E= 1.797110D+00 - MO Center= -5.6D-17, 2.8D-14, -5.4D-01, r^2= 1.7D+00 + Vector 34 Occ=0.000000D+00 E= 1.797128D+00 + MO Center= -2.3D-18, 5.7D-14, -5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.888711 2 C dyz 48 1.473168 3 H s @@ -2008,18 +2003,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.317441 2 C py 8 -0.262179 1 O py 47 -0.251135 3 H s 50 0.251135 4 H s - Vector 35 Occ=0.000000D+00 E= 2.217402D+00 - MO Center= 5.7D-16, 3.4D-15, -5.5D-01, r^2= 1.2D+00 + Vector 35 Occ=0.000000D+00 E= 2.217445D+00 + MO Center= 1.2D-15, 6.7D-16, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.442230 2 C s 14 -1.684223 1 O s - 36 1.468284 2 C pz 46 1.175852 2 C dzz - 10 -0.907435 1 O s 41 -0.786113 2 C dxx + 36 1.468285 2 C pz 46 1.175852 2 C dzz + 10 -0.907436 1 O s 41 -0.786113 2 C dxx 17 0.740261 1 O pz 44 -0.691732 2 C dyy 9 0.677440 1 O pz 37 0.511814 2 C s - Vector 36 Occ=0.000000D+00 E= 2.645347D+00 - MO Center= 4.3D-16, -3.4D-16, -1.0D+00, r^2= 1.9D+00 + Vector 36 Occ=0.000000D+00 E= 2.645395D+00 + MO Center= -4.0D-16, -8.0D-14, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.543937 3 H s 51 1.543937 4 H s @@ -2028,8 +2023,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.731390 2 C s 32 0.725427 2 C pz 28 -0.486958 2 C pz 14 0.476047 1 O s - Vector 37 Occ=0.000000D+00 E= 2.710808D+00 - MO Center= -6.7D-18, -4.6D-15, -7.6D-01, r^2= 1.8D+00 + Vector 37 Occ=0.000000D+00 E= 2.710837D+00 + MO Center= 2.1D-17, 8.4D-14, -7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.360369 3 H s 52 1.360369 4 H s @@ -2038,8 +2033,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.854548 4 H s 27 0.714728 2 C py 35 0.595281 2 C py 39 0.549501 2 C py - Vector 38 Occ=0.000000D+00 E= 2.987661D+00 - MO Center= 1.1D-14, 1.2D-16, -4.6D-01, r^2= 9.4D-01 + Vector 38 Occ=0.000000D+00 E= 2.987726D+00 + MO Center= 1.3D-14, 3.7D-16, -4.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.427383 2 C px 26 -1.279313 2 C px @@ -2048,8 +2043,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.103975 1 O px 11 0.057208 1 O px 7 -0.045548 1 O px - Vector 39 Occ=0.000000D+00 E= 3.209408D+00 - MO Center= -3.3D-15, -8.1D-16, 4.3D-01, r^2= 7.8D-01 + Vector 39 Occ=0.000000D+00 E= 3.209332D+00 + MO Center= -1.9D-15, -7.6D-16, 4.3D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.413824 2 C s 21 -0.815394 1 O dyy @@ -2058,14 +2053,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 -0.401770 2 C dzz 44 -0.381432 2 C dyy 32 0.367798 2 C pz 28 -0.300892 2 C pz - Vector 40 Occ=0.000000D+00 E= 3.211987D+00 - MO Center= 1.1D-15, -6.5D-17, 6.5D-01, r^2= 4.2D-01 + Vector 40 Occ=0.000000D+00 E= 3.211881D+00 + MO Center= 5.2D-16, 6.6D-17, 6.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.734609 1 O dxy 42 -0.283038 2 C dxy - Vector 41 Occ=0.000000D+00 E= 3.381273D+00 - MO Center= -4.4D-15, -3.3D-15, -5.2D-01, r^2= 1.2D+00 + Vector 41 Occ=0.000000D+00 E= 3.381319D+00 + MO Center= -1.0D-14, -9.3D-15, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.156150 2 C s 44 -1.588742 2 C dyy @@ -2074,18 +2069,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.675951 1 O pz 25 -0.544828 2 C s 47 0.498294 3 H s 50 0.498294 4 H s - Vector 42 Occ=0.000000D+00 E= 3.485120D+00 - MO Center= -5.3D-16, 8.5D-15, -6.9D-01, r^2= 9.6D-01 + Vector 42 Occ=0.000000D+00 E= 3.485173D+00 + MO Center= -6.8D-16, 8.6D-15, -6.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.585353 2 C py 35 -1.314238 2 C py - 27 -1.175022 2 C py 47 -0.745633 3 H s + 31 1.585353 2 C py 35 -1.314239 2 C py + 27 -1.175021 2 C py 47 -0.745633 3 H s 50 0.745633 4 H s 48 0.577519 3 H s 51 -0.577519 4 H s 45 -0.560175 2 C dyz 49 0.339510 3 H s 52 -0.339510 4 H s - Vector 43 Occ=0.000000D+00 E= 3.662211D+00 - MO Center= 1.2D-14, 9.0D-16, -9.9D-02, r^2= 8.0D-01 + Vector 43 Occ=0.000000D+00 E= 3.662210D+00 + MO Center= -9.7D-16, -5.5D-15, -9.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.933871 2 C pz 14 1.334494 1 O s @@ -2094,8 +2089,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.706828 1 O pz 29 -0.684214 2 C s 41 0.580267 2 C dxx 17 -0.529466 1 O pz - Vector 44 Occ=0.000000D+00 E= 3.721240D+00 - MO Center= -1.7D-14, -1.2D-16, 4.9D-01, r^2= 7.1D-01 + Vector 44 Occ=0.000000D+00 E= 3.721171D+00 + MO Center= 8.3D-17, -4.9D-17, 4.9D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.831558 1 O dxz 43 0.934237 2 C dxz @@ -2103,8 +2098,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.406393 2 C px 15 0.164004 1 O px 34 -0.161052 2 C px - Vector 45 Occ=0.000000D+00 E= 3.772200D+00 - MO Center= -1.0D-16, -4.0D-15, 4.0D-01, r^2= 9.2D-01 + Vector 45 Occ=0.000000D+00 E= 3.772116D+00 + MO Center= 4.4D-17, 1.1D-14, 4.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.826567 1 O dyz 45 1.179084 2 C dyz @@ -2113,8 +2108,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 0.319035 3 H s 52 -0.319035 4 H s 48 -0.315355 3 H s 51 0.315355 4 H s - Vector 46 Occ=0.000000D+00 E= 4.194863D+00 - MO Center= -8.3D-16, 1.4D-15, 5.8D-01, r^2= 9.1D-01 + Vector 46 Occ=0.000000D+00 E= 4.194775D+00 + MO Center= -5.1D-16, -1.3D-15, 5.8D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.578241 1 O s 32 -2.011660 2 C pz @@ -2123,8 +2118,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.639342 1 O dyy 29 -0.607806 2 C s 18 -0.591035 1 O dxx 36 -0.452290 2 C pz - Vector 47 Occ=0.000000D+00 E= 5.534174D+00 - MO Center= 8.3D-16, 3.2D-17, 6.6D-01, r^2= 5.5D-01 + Vector 47 Occ=0.000000D+00 E= 5.534080D+00 + MO Center= 3.6D-15, -1.1D-16, 6.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.528577 1 O px 3 -1.289855 1 O px @@ -2133,8 +2128,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.111945 2 C px 30 -0.060451 2 C px 20 -0.052238 1 O dxz 26 0.034033 2 C px - Vector 48 Occ=0.000000D+00 E= 5.576870D+00 - MO Center= 4.5D-17, -7.8D-15, 6.5D-01, r^2= 5.6D-01 + Vector 48 Occ=0.000000D+00 E= 5.576754D+00 + MO Center= 3.3D-16, -5.5D-15, 6.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.556598 1 O py 4 -1.288861 1 O py @@ -2143,28 +2138,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.170048 2 C py 48 -0.132858 3 H s 51 0.132858 4 H s 22 -0.071404 1 O dyz - Vector 49 Occ=0.000000D+00 E= 6.118607D+00 - MO Center= -1.1D-15, 1.8D-15, 7.7D-01, r^2= 6.1D-01 + Vector 49 Occ=0.000000D+00 E= 6.118491D+00 + MO Center= -6.9D-16, 4.0D-15, 7.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.916706 1 O pz 10 -1.883499 1 O s + 9 1.916705 1 O pz 10 -1.883499 1 O s 14 1.377522 1 O s 5 -1.188176 1 O pz - 32 1.137696 2 C pz 6 -1.024057 1 O s + 32 1.137695 2 C pz 6 -1.024058 1 O s 46 0.894851 2 C dzz 21 0.783644 1 O dyy 18 0.768869 1 O dxx 37 -0.514551 2 C s - Vector 50 Occ=0.000000D+00 E= 6.947330D+00 - MO Center= 1.3D-15, 5.5D-15, 4.1D-01, r^2= 5.0D-01 + Vector 50 Occ=0.000000D+00 E= 6.947260D+00 + MO Center= -3.2D-15, 1.4D-15, 4.1D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.234325 1 O s 23 -1.888903 1 O dzz 18 -1.368122 1 O dxx 21 -1.355457 1 O dyy - 9 1.183659 1 O pz 32 0.995654 2 C pz - 10 0.935320 1 O s 46 0.851750 2 C dzz + 9 1.183660 1 O pz 32 0.995654 2 C pz + 10 0.935320 1 O s 46 0.851751 2 C dzz 2 -0.643934 1 O s 5 -0.554491 1 O pz - Vector 51 Occ=0.000000D+00 E= 2.754955D+01 - MO Center= -3.4D-17, 1.6D-17, -5.2D-01, r^2= 1.5D-01 + Vector 51 Occ=0.000000D+00 E= 2.754960D+01 + MO Center= 5.9D-18, 1.8D-16, -5.2D-01, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.567974 2 C s 24 -2.114633 2 C s @@ -2173,8 +2168,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.637774 2 C dxx 14 0.597942 1 O s 17 -0.257591 1 O pz 37 -0.173931 2 C s - Vector 52 Occ=0.000000D+00 E= 5.703936D+01 - MO Center= 2.6D-18, -3.1D-19, 6.7D-01, r^2= 6.9D-02 + Vector 52 Occ=0.000000D+00 E= 5.703925D+01 + MO Center= -7.1D-18, 1.9D-18, 6.7D-01, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.713438 1 O s 1 -2.323555 1 O s @@ -2202,18 +2197,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.580467 -0.790231 -0.790231 -0.000004 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -1.580467 -0.790232 -0.790232 -0.000004 2 2 0 0 -8.677774 -4.338887 -4.338887 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -8.354997 -7.313003 -7.313003 6.271009 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.997820 -18.408078 -18.408078 27.818335 - - - Parallel integral file used 11 records with 0 large values + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.997820 -18.408077 -18.408077 27.818335 NWChem TDDFT Module ------------------- @@ -2253,12 +2245,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Algorithm : Incore multiple tensor contraction Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -2282,14 +2276,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 number of -cosmo- surface points = 276 molecular surface = 53.589 angstrom**2 molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 Memory Information ------------------ - Available GA space size is 104854068 doubles - Available MA space size is 26209740 doubles + Available GA space size is 157282868 doubles + Available MA space size is 52424140 doubles Length of a trial vector is 352 Estimated peak GA usage is 6563952 doubles Estimated peak MA usage is 51000 doubles @@ -2298,16 +2295,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 8 9 a -0.444 0.078 14.198 - 2 1 8 10 a -0.444 0.078 14.206 - 3 1 8 11 a -0.444 0.097 14.725 - 4 1 8 12 a -0.444 0.099 14.788 - 5 1 8 13 a -0.444 0.156 16.316 - 6 1 7 9 a -0.552 0.078 17.144 - 7 1 7 10 a -0.552 0.078 17.152 - 8 1 7 11 a -0.552 0.097 17.671 - 9 1 7 12 a -0.552 0.099 17.733 - 10 1 8 14 a -0.444 0.256 19.035 + 1 1 8 9 a -0.444 0.078 14.202 + 2 1 8 10 a -0.444 0.078 14.208 + 3 1 8 11 a -0.444 0.097 14.727 + 4 1 8 12 a -0.444 0.099 14.789 + 5 1 8 13 a -0.444 0.156 16.318 + 6 1 7 9 a -0.552 0.078 17.147 + 7 1 7 10 a -0.552 0.078 17.154 + 8 1 7 11 a -0.552 0.097 17.672 + 9 1 7 12 a -0.552 0.099 17.734 + 10 1 8 14 a -0.444 0.255 19.035 -------------------------------------------------------- Entering Davidson iterations @@ -2315,211 +2312,212 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.20E+00 0.10+100 1.7 - 2 20 0 0.10E+00 0.37E-01 1.9 - 3 30 0 0.35E-01 0.23E-01 1.9 - 4 40 0 0.23E+00 0.49E-01 1.9 - 5 50 0 0.55E-01 0.27E-01 1.9 - 6 60 3 0.14E-01 0.16E-02 1.9 - 7 67 5 0.33E-02 0.66E-04 1.8 - 8 72 9 0.61E-03 0.25E-05 1.8 - 9 73 10 0.94E-04 0.78E-07 1.6 + 1 10 0 0.20E+00 0.10+100 1.3 + 2 20 0 0.10E+00 0.37E-01 1.6 + 3 30 0 0.36E-01 0.23E-01 1.8 + 4 40 0 0.23E+00 0.48E-01 1.7 + 5 50 0 0.55E-01 0.28E-01 1.7 + 6 60 3 0.14E-01 0.16E-02 1.7 + 7 67 5 0.33E-02 0.66E-04 1.4 + 8 72 9 0.61E-03 0.25E-05 1.3 + 9 73 10 0.95E-04 0.78E-07 1.1 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a -113.903115314863 a.u. + Ground state a -113.903166053518 a.u. ---------------------------------------------------------------------------- - Root 1 singlet a 0.177061573 a.u. 4.8181 eV + Root 1 singlet a 0.177172397 a.u. 4.8211 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.67164 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.67158 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000133 - Magnetic Dipole 0.0000022139 - Total Oscillator Strength 0.0000022272 - - Occ. 5 a --- Virt. 9 a -0.05376 - Occ. 8 a --- Virt. 9 a -0.75174 - Occ. 8 a --- Virt. 13 a -0.60585 - Occ. 8 a --- Virt. 17 a -0.21804 - Occ. 8 a --- Virt. 23 a 0.08835 - Occ. 8 a --- Virt. 28 a -0.05499 + Electric Quadrupole 0.0000000134 + Magnetic Dipole 0.0000022153 + Total Oscillator Strength 0.0000022286 + + Occ. 5 a --- Virt. 9 a 0.05377 + Occ. 8 a --- Virt. 9 a 0.75166 + Occ. 8 a --- Virt. 13 a 0.60593 + Occ. 8 a --- Virt. 17 a 0.21809 + Occ. 8 a --- Virt. 23 a -0.08835 + Occ. 8 a --- Virt. 28 a 0.05500 ---------------------------------------------------------------------------- - Root 2 singlet a 0.322237369 a.u. 8.7685 eV + Root 2 singlet a 0.322307292 a.u. 8.7704 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.06122 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ -1.50634 ZZ 0.00000 - Dipole Oscillator Strength 0.0008052435 - Electric Quadrupole 0.0000004043 - Magnetic Dipole 0.0000018696 - Total Oscillator Strength 0.0008075174 - - Occ. 5 a --- Virt. 11 a -0.06237 - Occ. 8 a --- Virt. 10 a 0.92021 - Occ. 8 a --- Virt. 11 a -0.28671 - Occ. 8 a --- Virt. 15 a 0.09306 - Occ. 8 a --- Virt. 19 a 0.21988 + Transition Moments X 0.00000 Y 0.06116 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.50630 ZZ 0.00000 + Dipole Oscillator Strength 0.0008036438 + Electric Quadrupole 0.0000004045 + Magnetic Dipole 0.0000018705 + Total Oscillator Strength 0.0008059188 + + Occ. 5 a --- Virt. 11 a -0.06238 + Occ. 8 a --- Virt. 10 a 0.92017 + Occ. 8 a --- Virt. 11 a -0.28676 + Occ. 8 a --- Virt. 15 a 0.09304 + Occ. 8 a --- Virt. 19 a 0.21997 ---------------------------------------------------------------------------- - Root 3 singlet a 0.358897139 a.u. 9.7661 eV + Root 3 singlet a 0.358968398 a.u. 9.7680 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.59163 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -1.18343 ZZ -0.00000 - Dipole Oscillator Strength 0.0837478146 - Electric Quadrupole 0.0000003448 - Magnetic Dipole 0.0000001788 - Total Oscillator Strength 0.0837483381 - - Occ. 5 a --- Virt. 10 a -0.09390 - Occ. 5 a --- Virt. 11 a -0.05598 - Occ. 8 a --- Virt. 10 a 0.28925 - Occ. 8 a --- Virt. 11 a 0.91644 - Occ. 8 a --- Virt. 14 a -0.08073 - Occ. 8 a --- Virt. 15 a 0.16247 - Occ. 8 a --- Virt. 19 a -0.10579 - Occ. 8 a --- Virt. 20 a 0.11406 + Transition Moments X 0.00000 Y -0.59167 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 1.18350 ZZ 0.00000 + Dipole Oscillator Strength 0.0837774794 + Electric Quadrupole 0.0000003450 + Magnetic Dipole 0.0000001786 + Total Oscillator Strength 0.0837780031 + + Occ. 5 a --- Virt. 10 a 0.09392 + Occ. 5 a --- Virt. 11 a 0.05598 + Occ. 8 a --- Virt. 10 a -0.28932 + Occ. 8 a --- Virt. 11 a -0.91641 + Occ. 8 a --- Virt. 14 a 0.08080 + Occ. 8 a --- Virt. 15 a -0.16246 + Occ. 8 a --- Virt. 19 a 0.10581 + Occ. 8 a --- Virt. 20 a -0.11403 ---------------------------------------------------------------------------- - Root 4 singlet a 0.360920772 a.u. 9.8212 eV + Root 4 singlet a 0.360982197 a.u. 9.8228 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.98950 - Transition Moments XX 0.53149 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.71915 YZ 0.00000 ZZ -0.10021 - Dipole Oscillator Strength 0.2355855091 + Transition Moments X -0.00000 Y 0.00000 Z 0.98889 + Transition Moments XX -0.53081 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.71961 YZ -0.00000 ZZ 0.09943 + Dipole Oscillator Strength 0.2353369749 Electric Quadrupole 0.0000000461 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2355855552 - - Occ. 4 a --- Virt. 10 a -0.05589 - Occ. 5 a --- Virt. 16 a 0.08383 - Occ. 7 a --- Virt. 9 a -0.44953 - Occ. 7 a --- Virt. 13 a -0.33329 - Occ. 7 a --- Virt. 17 a -0.08248 - Occ. 8 a --- Virt. 12 a 0.77044 - Occ. 8 a --- Virt. 16 a 0.18827 - Occ. 8 a --- Virt. 18 a 0.13770 - Occ. 8 a --- Virt. 22 a 0.08463 + Total Oscillator Strength 0.2353370210 + + Occ. 4 a --- Virt. 10 a 0.05588 + Occ. 5 a --- Virt. 16 a -0.08382 + Occ. 7 a --- Virt. 9 a 0.44876 + Occ. 7 a --- Virt. 13 a 0.33290 + Occ. 7 a --- Virt. 17 a 0.08241 + Occ. 8 a --- Virt. 12 a -0.77108 + Occ. 8 a --- Virt. 16 a -0.18825 + Occ. 8 a --- Virt. 18 a -0.13788 + Occ. 8 a --- Virt. 22 a -0.08455 ---------------------------------------------------------------------------- - Root 5 singlet a 0.378081510 a.u. 10.2881 eV + Root 5 singlet a 0.378201110 a.u. 10.2914 eV ---------------------------------------------------------------------------- - Transition Moments X -0.01229 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.11936 + Transition Moments X 0.01226 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -1.11933 Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000380494 - Electric Quadrupole 0.0000003606 - Magnetic Dipole 0.0000073794 - Total Oscillator Strength 0.0000457894 - - Occ. 3 a --- Virt. 9 a -0.05254 - Occ. 3 a --- Virt. 13 a -0.06045 - Occ. 6 a --- Virt. 9 a 0.72999 - Occ. 6 a --- Virt. 13 a 0.62092 - Occ. 6 a --- Virt. 17 a 0.22911 - Occ. 6 a --- Virt. 23 a -0.11278 - Occ. 6 a --- Virt. 28 a 0.06205 + Dipole Oscillator Strength 0.0000378740 + Electric Quadrupole 0.0000003609 + Magnetic Dipole 0.0000073818 + Total Oscillator Strength 0.0000456168 + + Occ. 3 a --- Virt. 9 a 0.05254 + Occ. 3 a --- Virt. 13 a 0.06045 + Occ. 6 a --- Virt. 9 a -0.72991 + Occ. 6 a --- Virt. 13 a -0.62099 + Occ. 6 a --- Virt. 17 a -0.22916 + Occ. 6 a --- Virt. 23 a 0.11278 + Occ. 6 a --- Virt. 28 a -0.06206 ---------------------------------------------------------------------------- - Root 6 singlet a 0.378390164 a.u. 10.2965 eV + Root 6 singlet a 0.378491037 a.u. 10.2993 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00896 XZ -0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00873 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000001145 - Total Oscillator Strength 0.0000001145 - - Occ. 5 a --- Virt. 9 a -0.09144 - Occ. 5 a --- Virt. 13 a -0.09985 - Occ. 5 a --- Virt. 17 a -0.07809 - Occ. 8 a --- Virt. 9 a -0.58031 - Occ. 8 a --- Virt. 13 a 0.77929 - Occ. 8 a --- Virt. 17 a -0.14060 - Occ. 8 a --- Virt. 23 a -0.09789 + Magnetic Dipole 0.0000001146 + Total Oscillator Strength 0.0000001146 + + Occ. 5 a --- Virt. 9 a -0.09163 + Occ. 5 a --- Virt. 13 a -0.10003 + Occ. 5 a --- Virt. 17 a -0.07818 + Occ. 8 a --- Virt. 9 a -0.58030 + Occ. 8 a --- Virt. 13 a 0.77922 + Occ. 8 a --- Virt. 17 a -0.14076 + Occ. 8 a --- Virt. 23 a -0.09786 ---------------------------------------------------------------------------- - Root 7 singlet a 0.380583648 a.u. 10.3562 eV + Root 7 singlet a 0.380663100 a.u. 10.3584 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.52883 - Transition Moments XX 0.48951 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.64799 YZ 0.00000 ZZ -0.91956 - Dipole Oscillator Strength 0.0709575645 - Electric Quadrupole 0.0000001641 + Transition Moments X -0.00000 Y -0.00000 Z 0.52990 + Transition Moments XX -0.48985 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.64745 YZ 0.00000 ZZ 0.91994 + Dipole Oscillator Strength 0.0712587251 + Electric Quadrupole 0.0000001643 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0709577286 - - Occ. 6 a --- Virt. 20 a 0.07465 - Occ. 6 a --- Virt. 24 a -0.05197 - Occ. 6 a --- Virt. 26 a 0.05261 - Occ. 6 a --- Virt. 27 a 0.05066 - Occ. 7 a --- Virt. 9 a -0.63345 - Occ. 7 a --- Virt. 13 a -0.39796 - Occ. 7 a --- Virt. 17 a -0.09817 - Occ. 8 a --- Virt. 12 a -0.59215 - Occ. 8 a --- Virt. 16 a 0.12036 - Occ. 8 a --- Virt. 18 a -0.15762 - Occ. 8 a --- Virt. 22 a 0.08097 + Total Oscillator Strength 0.0712588894 + + Occ. 6 a --- Virt. 20 a -0.07469 + Occ. 6 a --- Virt. 24 a 0.05199 + Occ. 6 a --- Virt. 26 a -0.05265 + Occ. 6 a --- Virt. 27 a -0.05069 + Occ. 7 a --- Virt. 9 a 0.63383 + Occ. 7 a --- Virt. 13 a 0.39843 + Occ. 7 a --- Virt. 17 a 0.09830 + Occ. 8 a --- Virt. 12 a 0.59132 + Occ. 8 a --- Virt. 16 a -0.12068 + Occ. 8 a --- Virt. 18 a 0.15748 + Occ. 8 a --- Virt. 22 a -0.08108 ---------------------------------------------------------------------------- - Root 8 singlet a 0.413263149 a.u. 11.2455 eV + Root 8 singlet a 0.413335252 a.u. 11.2474 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.73478 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.73478 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000002029 - Magnetic Dipole 0.0000013767 - Total Oscillator Strength 0.0000015796 - - Occ. 5 a --- Virt. 9 a 0.71418 - Occ. 5 a --- Virt. 13 a 0.60737 - Occ. 5 a --- Virt. 17 a 0.18548 - Occ. 5 a --- Virt. 23 a -0.10653 - Occ. 8 a --- Virt. 9 a -0.19976 - Occ. 8 a --- Virt. 13 a 0.06613 - Occ. 8 a --- Virt. 17 a 0.15671 + Electric Quadrupole 0.0000002030 + Magnetic Dipole 0.0000013770 + Total Oscillator Strength 0.0000015800 + + Occ. 5 a --- Virt. 9 a -0.71407 + Occ. 5 a --- Virt. 13 a -0.60741 + Occ. 5 a --- Virt. 17 a -0.18550 + Occ. 5 a --- Virt. 23 a 0.10652 + Occ. 8 a --- Virt. 9 a 0.19998 + Occ. 8 a --- Virt. 13 a -0.06633 + Occ. 8 a --- Virt. 17 a -0.15668 ---------------------------------------------------------------------------- - Root 9 singlet a 0.428007898 a.u. 11.6467 eV + Root 9 singlet a 0.428063615 a.u. 11.6482 eV ---------------------------------------------------------------------------- - Transition Moments X -0.62294 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.46325 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.1107255500 - Electric Quadrupole 0.0000000896 + Transition Moments X 0.62298 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.46331 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1107547472 + Electric Quadrupole 0.0000000897 Magnetic Dipole 0.0000000174 - Total Oscillator Strength 0.1107256571 + Total Oscillator Strength 0.1107548543 - Occ. 7 a --- Virt. 10 a 0.89161 - Occ. 7 a --- Virt. 11 a -0.38172 - Occ. 7 a --- Virt. 15 a 0.05531 - Occ. 7 a --- Virt. 19 a 0.23093 + Occ. 7 a --- Virt. 10 a -0.89157 + Occ. 7 a --- Virt. 11 a 0.38175 + Occ. 7 a --- Virt. 15 a -0.05530 + Occ. 7 a --- Virt. 19 a -0.23101 ---------------------------------------------------------------------------- - Root 10 singlet a 0.466082975 a.u. 12.6828 eV + Root 10 singlet a 0.466073501 a.u. 12.6825 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.32680 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.21106 ZZ 0.00000 - Dipole Oscillator Strength 0.0331844438 - Electric Quadrupole 0.0000000240 - Magnetic Dipole 0.0000033933 - Total Oscillator Strength 0.0331878611 - - Occ. 5 a --- Virt. 10 a 0.08401 - Occ. 5 a --- Virt. 11 a -0.11088 - Occ. 5 a --- Virt. 14 a 0.09324 - Occ. 8 a --- Virt. 10 a 0.07881 - Occ. 8 a --- Virt. 14 a 0.96104 - Occ. 8 a --- Virt. 19 a -0.08937 - Occ. 8 a --- Virt. 20 a 0.13583 - Occ. 8 a --- Virt. 27 a 0.05490 + Transition Moments X -0.00000 Y -0.32648 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.21174 ZZ -0.00000 + Dipole Oscillator Strength 0.0331191488 + Electric Quadrupole 0.0000000242 + Magnetic Dipole 0.0000033908 + Total Oscillator Strength 0.0331225638 + + Occ. 5 a --- Virt. 10 a 0.08395 + Occ. 5 a --- Virt. 11 a -0.11087 + Occ. 5 a --- Virt. 14 a 0.09327 + Occ. 8 a --- Virt. 10 a 0.07883 + Occ. 8 a --- Virt. 14 a 0.96106 + Occ. 8 a --- Virt. 19 a -0.08934 + Occ. 8 a --- Virt. 20 a 0.13572 + Occ. 8 a --- Virt. 27 a 0.05489 Target root = 1 Target symmetry = none - Ground state energy = -113.903115314863 - Excitation energy = 0.177061572908 - Excited state energy = -113.726053741954 + Ground state energy = -113.903166053518 + Excitation energy = 0.177172396867 + Excited state energy = -113.725993656651 - stored tddft:energy -113.72605374195437 - fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet + stored tddft:energy -113.72599365665134 + fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet + open iostat 0 CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si @@ -2529,12 +2527,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ./H2COWat_VEMExc_CISHF.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -2558,6 +2558,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 number of -cosmo- surface points = 276 molecular surface = 53.589 angstrom**2 molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 @@ -2565,10 +2568,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of Singlet roots 1 Singlet roots 1 - Start at time cpu: 61.4s wall: 61.4s + Start at time cpu: 43.8s wall: 43.8s nroot: 1 -TDDFT Energy Check( 1) = 0.17706157290842 +TDDFT Energy Check( 1) = 0.17717239686662 Iterative solution of linear equations @@ -2577,19 +2580,19 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-05 - Start time 67.5 + Start time 47.9 iter nsub residual time ---- ------ -------- --------- - 1 1 1.22D-01 69.1 - 2 2 2.65D-02 70.8 - 3 3 5.46D-03 72.3 - 4 4 1.37D-03 73.9 - 5 5 4.09D-04 75.4 - 6 6 8.45D-05 76.9 - 7 7 1.55D-05 78.4 - 8 8 1.66D-06 80.0 + 1 1 1.22D-01 48.8 + 2 2 2.65D-02 49.9 + 3 3 5.46D-03 51.0 + 4 4 1.37D-03 52.0 + 5 5 4.09D-04 53.0 + 6 6 8.45D-05 54.2 + 7 7 1.55D-05 55.2 + 8 8 1.66D-06 56.2 Multipole analysis of the density --------------------------------- @@ -2598,16 +2601,16 @@ Iterative solution of linear equations - - - - ----- 0 0 0 0 -0.000000 - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -1.037846 + 1 1 0 0 -0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 -1.037861 - 2 2 0 0 -10.602844 + 2 2 0 0 -10.602056 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.394454 + 2 1 0 1 0.000000 + 2 0 2 0 -7.394292 2 0 1 1 -0.000000 - 2 0 0 2 -8.720497 + 2 0 0 2 -8.720191 No. of electrons (tr(P*S)): 0.1600000E+02 @@ -2621,18 +2624,18 @@ Iterative solution of linear equations excitation spectrum data: GS = initial state, ES = final state iteration #2 - (1) GS equilibrium total free energy = -113.9127794990 - (2) GS polarization free energy = -0.0186380248 ( -0.5072 eV) - (3) GSRF ES total free energy = -113.7289119569 - (4) GSRF ES polarization free energy = -0.0048302925 ( -0.1314 eV) - (5) GSRF excitation energy (3) - (1) = 0.1838675422 ( 5.0033 eV) - (6) VEM ES total free energy = -113.7328236659 - (7) VEM ES polarization free energy = -0.0077245527 ( -0.2102 eV) - (8) fast polarization component of (7) = -0.0050687932 ( -0.1379 eV) - (9) 1/2 * delV * delQdyn term = -0.0028942602 ( -0.0788 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.1799558331 ( 4.8968 eV) - - TDDFT Gradient time cpu: 24.3s wall: 24.3s + (1) GS equilibrium total free energy = -113.9127795121 + (2) GS polarization free energy = -0.0186380245 ( -0.5072 eV) + (3) GSRF ES total free energy = -113.7289119685 + (4) GSRF ES polarization free energy = -0.0048294559 ( -0.1314 eV) + (5) GSRF excitation energy (3) - (1) = 0.1838675436 ( 5.0033 eV) + (6) VEM ES total free energy = -113.7327598810 + (7) VEM ES polarization free energy = -0.0076766901 ( -0.2089 eV) + (8) fast polarization component of (7) = -0.0049860429 ( -0.1357 eV) + (9) 1/2 * delV * delQdyn term = -0.0028472342 ( -0.0775 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.1800196311 ( 4.8986 eV) + + TDDFT Gradient time cpu: 16.0s wall: 16.0s NWChem DFT Module ----------------- @@ -2649,12 +2652,14 @@ Iterative solution of linear equations H 6-311+G* 3 3 3s + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -2701,6 +2706,9 @@ Iterative solution of linear equations ...... end of -cosmo- initialization ...... + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 @@ -2756,63 +2764,51 @@ Iterative solution of linear equations - Time after variat. SCF: 85.8 - Time prior to 1st pass: 85.8 - - Integral file = ./H2COWat_VEMExc_CISHF.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 10 Max. records in file = 120026 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 6.120D+04 #integrals = 3.799D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 59.8 + Time prior to 1st pass: 59.9 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.45 12447348 - Stack Space remaining (MW): 13.11 13106780 + Heap Space remaining (MW): 26.21 26209922 + Stack Space remaining (MW): 26.21 26213980 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0 1 -113.9031269575 -1.45D+02 0.00D+00 85.9 - d= 0,ls=0.0 2 -113.9031269575 0.00D+00 0.00D+00 86.0 + d= 0,ls=0.0 1 -113.9031773218 -1.45D+02 0.00D+00 60.0 + d= 0,ls=0.0 2 -113.9031773218 0.00D+00 0.00D+00 60.2 - Total DFT energy = -113.903126957540 - One electron energy = -217.761203311571 - Coulomb energy = 86.406174158795 - Exchange-Corr. energy = -14.095001270170 + Total DFT energy = -113.903177321783 + One electron energy = -217.761714231671 + Coulomb energy = 86.406174170985 + Exchange-Corr. energy = -14.095001285865 Nuclear repulsion energy = 31.351889783871 - COSMO energy = 0.195013681535 + COSMO energy = 0.195474240896 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.2s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.057675D+01 - MO Center= 1.1D-18, -1.4D-17, 6.7D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-2.057686D+01 + MO Center= 8.1D-18, 1.5D-18, 6.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551494 1 O s 2 0.471461 1 O s - Vector 2 Occ=2.000000D+00 E=-1.135166D+01 - MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.135160D+01 + MO Center= -5.1D-17, -2.0D-17, -5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.563540 2 C s 25 0.466229 2 C s - Vector 3 Occ=2.000000D+00 E=-1.418873D+00 - MO Center= -5.3D-16, 1.5D-15, 3.5D-01, r^2= 4.9D-01 + Vector 3 Occ=2.000000D+00 E=-1.418934D+00 + MO Center= -7.9D-16, 2.5D-15, 3.5D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500180 1 O s 10 0.355219 1 O s @@ -2821,18 +2817,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.099545 1 O pz 25 -0.095766 2 C s 28 0.085105 2 C pz 33 0.080387 2 C s - Vector 4 Occ=2.000000D+00 E=-8.676625D-01 - MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.676343D-01 + MO Center= 7.0D-16, -1.9D-14, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.418894 2 C s 33 0.312834 2 C s 10 -0.279515 1 O s 6 -0.238325 1 O s 25 -0.148295 2 C s 9 -0.128480 1 O pz - 32 -0.124013 2 C pz 48 0.112706 3 H s + 32 -0.124012 2 C pz 48 0.112706 3 H s 51 0.112706 4 H s 47 0.103218 3 H s - Vector 5 Occ=2.000000D+00 E=-6.957725D-01 - MO Center= 5.5D-17, 3.1D-14, -2.4D-01, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-6.957858D-01 + MO Center= -1.2D-16, 5.4D-14, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.304038 2 C py 8 0.256818 1 O py @@ -2841,18 +2837,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.130038 3 H s 51 -0.130038 4 H s 47 0.102971 3 H s 50 -0.102971 4 H s - Vector 6 Occ=2.000000D+00 E=-6.625181D-01 - MO Center= 9.1D-16, -2.3D-14, 3.1D-01, r^2= 1.3D+00 + Vector 6 Occ=2.000000D+00 E=-6.625819D-01 + MO Center= 2.0D-15, -1.6D-14, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.339800 1 O pz 10 0.288212 1 O s 32 -0.282677 2 C pz 5 0.227265 1 O pz 13 0.224446 1 O pz 28 -0.172296 2 C pz 6 0.164557 1 O s 36 -0.115075 2 C pz - 48 0.080475 3 H s 51 0.080475 4 H s + 48 0.080474 3 H s 51 0.080474 4 H s - Vector 7 Occ=2.000000D+00 E=-5.522257D-01 - MO Center= 4.7D-16, 9.8D-17, 3.4D-01, r^2= 9.3D-01 + Vector 7 Occ=2.000000D+00 E=-5.522649D-01 + MO Center= -2.5D-15, -1.2D-16, 3.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.361684 1 O px 11 0.327938 1 O px @@ -2861,8 +2857,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.088757 2 C dxz 20 -0.047099 1 O dxz 15 0.037221 1 O px - Vector 8 Occ=2.000000D+00 E=-4.439661D-01 - MO Center= -5.0D-17, 2.4D-15, 8.2D-03, r^2= 1.6D+00 + Vector 8 Occ=2.000000D+00 E=-4.440201D-01 + MO Center= -4.9D-17, -1.7D-14, 8.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378987 1 O py 8 0.366503 1 O py @@ -2871,8 +2867,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.136449 2 C py 45 0.134559 2 C dyz 47 -0.106856 3 H s 50 0.106856 4 H s - Vector 9 Occ=0.000000D+00 E= 7.780941D-02 - MO Center= -1.0D-13, 7.8D-18, -8.3D-01, r^2= 6.6D+00 + Vector 9 Occ=0.000000D+00 E= 7.789063D-02 + MO Center= -6.1D-13, 2.1D-17, -8.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.079253 2 C px 15 -0.520830 1 O px @@ -2881,28 +2877,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.109073 1 O px 26 0.089475 2 C px 43 -0.059148 2 C dxz - Vector 10 Occ=0.000000D+00 E= 7.811323D-02 - MO Center= 1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01 + Vector 10 Occ=0.000000D+00 E= 7.813451D-02 + MO Center= 5.6D-13, -9.1D-13, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 2.919629 2 C s 14 -2.152510 1 O s - 17 0.575342 1 O pz 33 0.564445 2 C s - 49 -0.473945 3 H s 52 -0.473945 4 H s - 36 0.399018 2 C pz 40 0.345603 2 C pz + 37 2.919628 2 C s 14 -2.152507 1 O s + 17 0.575341 1 O pz 33 0.564443 2 C s + 49 -0.473946 3 H s 52 -0.473946 4 H s + 36 0.399017 2 C pz 40 0.345601 2 C pz 29 -0.141108 2 C s 48 0.082170 3 H s - Vector 11 Occ=0.000000D+00 E= 9.717671D-02 - MO Center= 9.2D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 9.719495D-02 + MO Center= 1.8D-14, -5.1D-13, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.721635 2 C pz 14 1.598386 1 O s + 40 -1.721636 2 C pz 14 1.598386 1 O s 49 -0.483528 3 H s 52 -0.483528 4 H s - 33 -0.479625 2 C s 37 -0.246000 2 C s - 17 -0.202441 1 O pz 48 0.100282 3 H s + 33 -0.479625 2 C s 37 -0.246002 2 C s + 17 -0.202442 1 O pz 48 0.100282 3 H s 51 0.100282 4 H s 6 0.090292 1 O s - Vector 12 Occ=0.000000D+00 E= 9.948765D-02 - MO Center= 2.8D-18, 3.9D-13, -5.9D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E= 9.948156D-02 + MO Center= -3.8D-18, 1.3D-12, -5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.851249 2 C py 49 -0.864989 3 H s @@ -2911,8 +2907,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.100919 4 H s 12 0.057260 1 O py 27 -0.046005 2 C py 35 0.041617 2 C py - Vector 13 Occ=0.000000D+00 E= 1.556339D-01 - MO Center= -1.5D-14, 9.0D-17, -1.3D-01, r^2= 5.6D+00 + Vector 13 Occ=0.000000D+00 E= 1.556652D-01 + MO Center= 5.3D-14, -1.1D-16, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.908461 2 C px 38 -0.807911 2 C px @@ -2921,38 +2917,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.128449 1 O px 3 -0.089164 1 O px 43 -0.026758 2 C dxz 20 -0.026337 1 O dxz - Vector 14 Occ=0.000000D+00 E= 2.555398D-01 - MO Center= 3.3D-15, 8.5D-15, 1.2D+00, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 2.554725D-01 + MO Center= 6.9D-17, -6.6D-15, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.262332 1 O pz 33 2.200918 2 C s + 17 2.262333 1 O pz 33 2.200914 2 C s 14 -1.029725 1 O s 40 -0.600122 2 C pz 13 -0.280249 1 O pz 10 -0.269602 1 O s - 36 0.221963 2 C pz 37 0.081711 2 C s + 36 0.221964 2 C pz 37 0.081708 2 C s 48 -0.071177 3 H s 51 -0.071177 4 H s - Vector 15 Occ=0.000000D+00 E= 2.619044D-01 - MO Center= -1.6D-15, 2.7D-13, -1.2D+00, r^2= 5.5D+00 + Vector 15 Occ=0.000000D+00 E= 2.619343D-01 + MO Center= -3.9D-14, 5.6D-13, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.614608 3 H s 52 2.614608 4 H s - 37 -1.758445 2 C s 33 -1.524062 2 C s - 36 1.059003 2 C pz 14 -0.940366 1 O s - 17 0.722221 1 O pz 40 0.629139 2 C pz + 37 -1.758445 2 C s 33 -1.524065 2 C s + 36 1.059002 2 C pz 14 -0.940365 1 O s + 17 0.722217 1 O pz 40 0.629140 2 C pz 29 -0.121024 2 C s 28 0.084052 2 C pz - Vector 16 Occ=0.000000D+00 E= 2.898773D-01 - MO Center= -9.1D-18, 1.7D-14, 2.8D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.897990D-01 + MO Center= -2.5D-17, 2.3D-13, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.629388 1 O py 49 -1.019021 3 H s + 16 1.629387 1 O py 49 -1.019021 3 H s 52 1.019021 4 H s 12 -0.582182 1 O py 39 -0.351150 2 C py 48 0.160526 3 H s 51 -0.160526 4 H s 35 0.155237 2 C py 4 -0.108836 1 O py 8 -0.096136 1 O py - Vector 17 Occ=0.000000D+00 E= 3.067716D-01 - MO Center= 4.7D-14, 5.0D-18, 5.2D-01, r^2= 6.6D+00 + Vector 17 Occ=0.000000D+00 E= 3.067488D-01 + MO Center= 2.9D-14, -5.0D-17, 5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.937389 1 O px 38 -1.022995 2 C px @@ -2960,8 +2956,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.128756 1 O px 30 0.110693 2 C px 34 -0.052564 2 C px 26 0.032874 2 C px - Vector 18 Occ=0.000000D+00 E= 3.314576D-01 - MO Center= 2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00 + Vector 18 Occ=0.000000D+00 E= 3.314406D-01 + MO Center= -5.3D-17, -1.4D-12, -7.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.876702 3 H s 52 -2.876702 4 H s @@ -2970,38 +2966,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.158109 2 C py 12 -0.033228 1 O py 22 0.032410 1 O dyz 47 0.025702 3 H s - Vector 19 Occ=0.000000D+00 E= 3.657952D-01 - MO Center= -4.5D-14, 1.8D-13, 7.2D-01, r^2= 6.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.657280D-01 + MO Center= -1.2D-14, 6.8D-13, 7.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.353356 1 O s 37 -2.918595 2 C s - 33 -2.117487 2 C s 10 -1.490382 1 O s + 14 6.353354 1 O s 37 -2.918595 2 C s + 33 -2.117485 2 C s 10 -1.490383 1 O s 40 -1.459669 2 C pz 17 -1.122573 1 O pz - 36 -0.391678 2 C pz 13 -0.267137 1 O pz + 36 -0.391676 2 C pz 13 -0.267136 1 O pz 6 -0.137002 1 O s 32 0.105947 2 C pz - Vector 20 Occ=0.000000D+00 E= 4.780734D-01 - MO Center= 9.1D-16, -5.3D-14, -1.2D+00, r^2= 3.6D+00 + Vector 20 Occ=0.000000D+00 E= 4.781441D-01 + MO Center= 3.8D-15, 8.2D-14, -1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.187004 1 O s 33 -3.478305 2 C s - 36 -3.383087 2 C pz 10 1.702738 1 O s - 17 -1.507166 1 O pz 37 -1.446698 2 C s - 13 -1.049750 1 O pz 48 -0.469083 3 H s - 51 -0.469083 4 H s 40 0.222394 2 C pz + 14 4.187006 1 O s 33 -3.478304 2 C s + 36 -3.383086 2 C pz 10 1.702737 1 O s + 17 -1.507166 1 O pz 37 -1.446699 2 C s + 13 -1.049749 1 O pz 48 -0.469083 3 H s + 51 -0.469083 4 H s 40 0.222393 2 C pz - Vector 21 Occ=0.000000D+00 E= 6.309843D-01 - MO Center= -2.2D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00 + Vector 21 Occ=0.000000D+00 E= 6.310494D-01 + MO Center= 8.1D-15, -8.7D-12, -7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -3.755322 2 C s 14 3.534540 1 O s + 33 -3.755323 2 C s 14 3.534542 1 O s 49 -1.831927 3 H s 52 -1.831927 4 H s 48 1.365511 3 H s 51 1.365511 4 H s - 36 -1.211767 2 C pz 17 -1.192718 1 O pz - 13 -0.864570 1 O pz 10 0.850603 1 O s + 36 -1.211768 2 C pz 17 -1.192719 1 O pz + 13 -0.864570 1 O pz 10 0.850604 1 O s - Vector 22 Occ=0.000000D+00 E= 6.364242D-01 - MO Center= -1.9D-17, 2.3D-12, -3.3D-01, r^2= 3.4D+00 + Vector 22 Occ=0.000000D+00 E= 6.364316D-01 + MO Center= -8.4D-17, 8.7D-12, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.384123 2 C py 48 -1.454104 3 H s @@ -3010,8 +3006,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 -0.428449 4 H s 16 -0.309009 1 O py 8 -0.105546 1 O py 4 -0.086624 1 O py - Vector 23 Occ=0.000000D+00 E= 7.016442D-01 - MO Center= 4.8D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00 + Vector 23 Occ=0.000000D+00 E= 7.017538D-01 + MO Center= -1.4D-14, 3.3D-17, -5.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.658612 2 C px 30 -1.012686 2 C px @@ -3020,8 +3016,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.065085 1 O px 43 -0.045627 2 C dxz 20 0.037863 1 O dxz 3 0.030239 1 O px - Vector 24 Occ=0.000000D+00 E= 8.204938D-01 - MO Center= 1.6D-15, 2.1D-12, -8.7D-01, r^2= 2.7D+00 + Vector 24 Occ=0.000000D+00 E= 8.205590D-01 + MO Center= 2.0D-15, 3.6D-12, -8.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.939553 2 C s 14 -1.782957 1 O s @@ -3030,8 +3026,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.932052 2 C pz 13 0.818061 1 O pz 10 -0.740643 1 O s 17 0.506735 1 O pz - Vector 25 Occ=0.000000D+00 E= 8.318065D-01 - MO Center= 2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00 + Vector 25 Occ=0.000000D+00 E= 8.318247D-01 + MO Center= 8.0D-18, -3.6D-12, -7.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.851637 2 C py 49 -2.568853 3 H s @@ -3040,28 +3036,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.370209 3 H s 51 -0.370209 4 H s 27 -0.253920 2 C py 12 -0.204375 1 O py - Vector 26 Occ=0.000000D+00 E= 9.698949D-01 - MO Center= 4.2D-15, -6.2D-15, 4.0D-01, r^2= 2.4D+00 + Vector 26 Occ=0.000000D+00 E= 9.698574D-01 + MO Center= -1.8D-15, -4.5D-14, 4.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.390500 2 C s 14 -3.093610 1 O s + 33 4.390502 2 C s 14 -3.093611 1 O s 17 1.841488 1 O pz 29 -1.717215 2 C s - 36 1.530154 2 C pz 13 -0.882564 1 O pz - 32 -0.842296 2 C pz 37 0.664370 2 C s + 36 1.530155 2 C pz 13 -0.882564 1 O pz + 32 -0.842295 2 C pz 37 0.664371 2 C s 44 -0.316605 2 C dyy 41 -0.290141 2 C dxx - Vector 27 Occ=0.000000D+00 E= 1.251917D+00 - MO Center= 8.9D-15, -1.2D-14, 5.3D-01, r^2= 2.3D+00 + Vector 27 Occ=0.000000D+00 E= 1.251848D+00 + MO Center= -5.5D-15, 1.9D-14, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.292785 2 C s 14 -3.026574 1 O s - 13 2.757088 1 O pz 10 -2.389455 1 O s + 33 4.292786 2 C s 14 -3.026575 1 O s + 13 2.757088 1 O pz 10 -2.389456 1 O s 36 2.210402 2 C pz 9 -0.708684 1 O pz 37 0.640084 2 C s 46 0.433829 2 C dzz - 17 0.336685 1 O pz 6 0.301105 1 O s + 17 0.336686 1 O pz 6 0.301105 1 O s - Vector 28 Occ=0.000000D+00 E= 1.307124D+00 - MO Center= -4.4D-15, -2.2D-16, 7.1D-01, r^2= 2.2D+00 + Vector 28 Occ=0.000000D+00 E= 1.307050D+00 + MO Center= 1.2D-14, -2.2D-17, 7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.876736 1 O px 15 -1.106208 1 O px @@ -3070,8 +3066,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.155423 2 C dxz 30 -0.138064 2 C px 20 0.051920 1 O dxz - Vector 29 Occ=0.000000D+00 E= 1.312005D+00 - MO Center= 4.1D-16, 9.2D-15, 7.3D-01, r^2= 2.3D+00 + Vector 29 Occ=0.000000D+00 E= 1.311861D+00 + MO Center= 1.9D-16, -1.1D-14, 7.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.975563 1 O py 16 -1.119842 1 O py @@ -3080,24 +3076,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.221478 1 O py 31 -0.191820 2 C py 48 0.156335 3 H s 51 -0.156335 4 H s - Vector 30 Occ=0.000000D+00 E= 1.466815D+00 - MO Center= -8.4D-16, -1.4D-18, -5.1D-01, r^2= 7.9D-01 + Vector 30 Occ=0.000000D+00 E= 1.466876D+00 + MO Center= -1.0D-16, 6.7D-17, -5.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.716021 2 C dxy 19 0.126374 1 O dxy - Vector 31 Occ=0.000000D+00 E= 1.581936D+00 - MO Center= -5.4D-15, -1.6D-14, 6.9D-01, r^2= 2.3D+00 + Vector 31 Occ=0.000000D+00 E= 1.581837D+00 + MO Center= -4.0D-15, -6.9D-16, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.514969 1 O s 14 -2.883519 1 O s - 6 -1.572469 1 O s 37 1.242465 2 C s - 40 0.741595 2 C pz 36 -0.737195 2 C pz + 10 4.514970 1 O s 14 -2.883520 1 O s + 6 -1.572469 1 O s 37 1.242466 2 C s + 40 0.741595 2 C pz 36 -0.737194 2 C pz 33 -0.558994 2 C s 32 -0.467633 2 C pz 13 -0.447474 1 O pz 29 -0.379276 2 C s - Vector 32 Occ=0.000000D+00 E= 1.625331D+00 - MO Center= 3.3D-16, 6.5D-17, -3.9D-01, r^2= 1.0D+00 + Vector 32 Occ=0.000000D+00 E= 1.625378D+00 + MO Center= -5.2D-16, -1.1D-16, -3.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.777905 2 C dxz 11 -0.409601 1 O px @@ -3106,18 +3102,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.094790 2 C px 3 -0.071790 1 O px 30 -0.062152 2 C px - Vector 33 Occ=0.000000D+00 E= 1.743341D+00 - MO Center= 2.4D-15, -2.9D-14, -6.3D-01, r^2= 1.4D+00 + Vector 33 Occ=0.000000D+00 E= 1.743398D+00 + MO Center= 4.7D-16, -5.2D-14, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.025746 2 C s 48 -1.249685 3 H s + 33 2.025745 2 C s 48 -1.249685 3 H s 51 -1.249685 4 H s 41 -0.951747 2 C dxx - 44 0.953649 2 C dyy 10 -0.911046 1 O s - 14 -0.549262 1 O s 49 0.533916 3 H s - 52 0.533916 4 H s 13 0.490999 1 O pz + 44 0.953649 2 C dyy 10 -0.911042 1 O s + 14 -0.549263 1 O s 49 0.533917 3 H s + 52 0.533917 4 H s 13 0.490999 1 O pz - Vector 34 Occ=0.000000D+00 E= 1.797123D+00 - MO Center= -5.6D-17, 2.9D-14, -5.4D-01, r^2= 1.7D+00 + Vector 34 Occ=0.000000D+00 E= 1.797141D+00 + MO Center= -2.3D-18, 5.8D-14, -5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.888711 2 C dyz 48 1.473168 3 H s @@ -3126,18 +3122,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 0.317441 2 C py 8 -0.262179 1 O py 47 -0.251135 3 H s 50 0.251135 4 H s - Vector 35 Occ=0.000000D+00 E= 2.217412D+00 - MO Center= 5.7D-16, 2.9D-15, -5.5D-01, r^2= 1.2D+00 + Vector 35 Occ=0.000000D+00 E= 2.217454D+00 + MO Center= 1.2D-15, 5.6D-16, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.442230 2 C s 14 -1.684223 1 O s - 36 1.468284 2 C pz 46 1.175852 2 C dzz - 10 -0.907435 1 O s 41 -0.786113 2 C dxx + 36 1.468285 2 C pz 46 1.175852 2 C dzz + 10 -0.907436 1 O s 41 -0.786113 2 C dxx 17 0.740261 1 O pz 44 -0.691732 2 C dyy 9 0.677440 1 O pz 37 0.511814 2 C s - Vector 36 Occ=0.000000D+00 E= 2.645371D+00 - MO Center= 4.3D-16, -8.8D-16, -1.0D+00, r^2= 1.9D+00 + Vector 36 Occ=0.000000D+00 E= 2.645418D+00 + MO Center= -4.0D-16, -8.0D-14, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.543937 3 H s 51 1.543937 4 H s @@ -3146,8 +3142,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.731390 2 C s 32 0.725427 2 C pz 28 -0.486958 2 C pz 14 0.476047 1 O s - Vector 37 Occ=0.000000D+00 E= 2.710826D+00 - MO Center= -6.7D-18, -4.7D-15, -7.6D-01, r^2= 1.8D+00 + Vector 37 Occ=0.000000D+00 E= 2.710854D+00 + MO Center= 2.1D-17, 8.3D-14, -7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -1.360369 3 H s 52 1.360369 4 H s @@ -3156,8 +3152,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.854548 4 H s 27 0.714728 2 C py 35 0.595281 2 C py 39 0.549501 2 C py - Vector 38 Occ=0.000000D+00 E= 2.987669D+00 - MO Center= 1.1D-14, 1.2D-16, -4.6D-01, r^2= 9.4D-01 + Vector 38 Occ=0.000000D+00 E= 2.987733D+00 + MO Center= 1.3D-14, 3.7D-16, -4.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.427383 2 C px 26 -1.279313 2 C px @@ -3166,8 +3162,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.103975 1 O px 11 0.057208 1 O px 7 -0.045548 1 O px - Vector 39 Occ=0.000000D+00 E= 3.209392D+00 - MO Center= -3.3D-15, -8.2D-16, 4.3D-01, r^2= 7.8D-01 + Vector 39 Occ=0.000000D+00 E= 3.209316D+00 + MO Center= -1.9D-15, -8.2D-16, 4.3D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.413824 2 C s 21 -0.815394 1 O dyy @@ -3176,14 +3172,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 -0.401770 2 C dzz 44 -0.381432 2 C dyy 32 0.367798 2 C pz 28 -0.300892 2 C pz - Vector 40 Occ=0.000000D+00 E= 3.211966D+00 - MO Center= 1.1D-15, -6.5D-17, 6.5D-01, r^2= 4.2D-01 + Vector 40 Occ=0.000000D+00 E= 3.211860D+00 + MO Center= 5.2D-16, 6.6D-17, 6.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.734609 1 O dxy 42 -0.283038 2 C dxy - Vector 41 Occ=0.000000D+00 E= 3.381283D+00 - MO Center= -4.4D-15, -3.9D-15, -5.2D-01, r^2= 1.2D+00 + Vector 41 Occ=0.000000D+00 E= 3.381328D+00 + MO Center= -1.0D-14, -9.6D-15, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.156150 2 C s 44 -1.588742 2 C dyy @@ -3192,18 +3188,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.675951 1 O pz 25 -0.544828 2 C s 47 0.498294 3 H s 50 0.498294 4 H s - Vector 42 Occ=0.000000D+00 E= 3.485137D+00 - MO Center= -5.3D-16, 8.7D-15, -6.9D-01, r^2= 9.6D-01 + Vector 42 Occ=0.000000D+00 E= 3.485190D+00 + MO Center= -6.8D-16, 8.7D-15, -6.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.585353 2 C py 35 -1.314238 2 C py - 27 -1.175022 2 C py 47 -0.745633 3 H s + 31 1.585353 2 C py 35 -1.314239 2 C py + 27 -1.175021 2 C py 47 -0.745633 3 H s 50 0.745633 4 H s 48 0.577519 3 H s 51 -0.577519 4 H s 45 -0.560175 2 C dyz 49 0.339510 3 H s 52 -0.339510 4 H s Vector 43 Occ=0.000000D+00 E= 3.662212D+00 - MO Center= 1.2D-14, 1.2D-15, -9.9D-02, r^2= 8.0D-01 + MO Center= -9.7D-16, -5.2D-15, -9.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.933871 2 C pz 14 1.334494 1 O s @@ -3212,8 +3208,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.706828 1 O pz 29 -0.684214 2 C s 41 0.580267 2 C dxx 17 -0.529466 1 O pz - Vector 44 Occ=0.000000D+00 E= 3.721222D+00 - MO Center= -1.7D-14, -1.2D-16, 4.9D-01, r^2= 7.1D-01 + Vector 44 Occ=0.000000D+00 E= 3.721154D+00 + MO Center= 8.3D-17, -4.9D-17, 4.9D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.831558 1 O dxz 43 0.934237 2 C dxz @@ -3221,8 +3217,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.406393 2 C px 15 0.164004 1 O px 34 -0.161052 2 C px - Vector 45 Occ=0.000000D+00 E= 3.772185D+00 - MO Center= -1.0D-16, -4.0D-15, 4.0D-01, r^2= 9.2D-01 + Vector 45 Occ=0.000000D+00 E= 3.772102D+00 + MO Center= 4.4D-17, 1.1D-14, 4.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.826567 1 O dyz 45 1.179084 2 C dyz @@ -3231,8 +3227,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 0.319035 3 H s 52 -0.319035 4 H s 48 -0.315355 3 H s 51 0.315355 4 H s - Vector 46 Occ=0.000000D+00 E= 4.194843D+00 - MO Center= -8.3D-16, 1.2D-15, 5.8D-01, r^2= 9.1D-01 + Vector 46 Occ=0.000000D+00 E= 4.194756D+00 + MO Center= -5.1D-16, -1.3D-15, 5.8D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.578241 1 O s 32 -2.011660 2 C pz @@ -3241,8 +3237,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.639342 1 O dyy 29 -0.607806 2 C s 18 -0.591035 1 O dxx 36 -0.452290 2 C pz - Vector 47 Occ=0.000000D+00 E= 5.534152D+00 - MO Center= 8.3D-16, 3.2D-17, 6.6D-01, r^2= 5.5D-01 + Vector 47 Occ=0.000000D+00 E= 5.534060D+00 + MO Center= 3.6D-15, -1.1D-16, 6.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.528577 1 O px 3 -1.289855 1 O px @@ -3251,8 +3247,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.111945 2 C px 30 -0.060451 2 C px 20 -0.052238 1 O dxz 26 0.034033 2 C px - Vector 48 Occ=0.000000D+00 E= 5.576850D+00 - MO Center= 4.5D-17, -7.8D-15, 6.5D-01, r^2= 5.6D-01 + Vector 48 Occ=0.000000D+00 E= 5.576734D+00 + MO Center= 3.3D-16, -5.5D-15, 6.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.556598 1 O py 4 -1.288861 1 O py @@ -3261,28 +3257,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.170048 2 C py 48 -0.132858 3 H s 51 0.132858 4 H s 22 -0.071404 1 O dyz - Vector 49 Occ=0.000000D+00 E= 6.118581D+00 - MO Center= -1.1D-15, 1.6D-15, 7.7D-01, r^2= 6.1D-01 + Vector 49 Occ=0.000000D+00 E= 6.118466D+00 + MO Center= -6.9D-16, 3.9D-15, 7.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.916706 1 O pz 10 -1.883499 1 O s + 9 1.916705 1 O pz 10 -1.883499 1 O s 14 1.377522 1 O s 5 -1.188176 1 O pz - 32 1.137696 2 C pz 6 -1.024057 1 O s + 32 1.137695 2 C pz 6 -1.024058 1 O s 46 0.894851 2 C dzz 21 0.783644 1 O dyy 18 0.768869 1 O dxx 37 -0.514551 2 C s - Vector 50 Occ=0.000000D+00 E= 6.947317D+00 - MO Center= 1.3D-15, 5.5D-15, 4.1D-01, r^2= 5.0D-01 + Vector 50 Occ=0.000000D+00 E= 6.947248D+00 + MO Center= -3.2D-15, 1.3D-15, 4.1D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.234325 1 O s 23 -1.888903 1 O dzz 18 -1.368122 1 O dxx 21 -1.355457 1 O dyy - 9 1.183659 1 O pz 32 0.995654 2 C pz - 10 0.935320 1 O s 46 0.851750 2 C dzz + 9 1.183660 1 O pz 32 0.995654 2 C pz + 10 0.935320 1 O s 46 0.851751 2 C dzz 2 -0.643934 1 O s 5 -0.554491 1 O pz - Vector 51 Occ=0.000000D+00 E= 2.754956D+01 - MO Center= -3.4D-17, -1.7D-16, -5.2D-01, r^2= 1.5D-01 + Vector 51 Occ=0.000000D+00 E= 2.754961D+01 + MO Center= 5.9D-18, 1.5D-16, -5.2D-01, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.567974 2 C s 24 -2.114633 2 C s @@ -3291,8 +3287,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.637774 2 C dxx 14 0.597942 1 O s 17 -0.257591 1 O pz 37 -0.173931 2 C s - Vector 52 Occ=0.000000D+00 E= 5.703934D+01 - MO Center= 2.6D-18, 4.0D-17, 6.7D-01, r^2= 6.9D-02 + Vector 52 Occ=0.000000D+00 E= 5.703923D+01 + MO Center= -7.1D-18, 1.5D-18, 6.7D-01, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.713438 1 O s 1 -2.323555 1 O s @@ -3320,18 +3316,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.580467 -0.790231 -0.790231 -0.000004 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -1.580467 -0.790232 -0.790232 -0.000004 2 2 0 0 -8.677774 -4.338887 -4.338887 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -8.354997 -7.313003 -7.313003 6.271009 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.997820 -18.408078 -18.408078 27.818335 - - - Parallel integral file used 10 records with 0 large values + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.997820 -18.408077 -18.408077 27.818335 NWChem TDDFT Module ------------------- @@ -3371,12 +3364,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Algorithm : Incore multiple tensor contraction Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -3400,14 +3395,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 number of -cosmo- surface points = 276 molecular surface = 53.589 angstrom**2 molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 Memory Information ------------------ - Available GA space size is 104854068 doubles - Available MA space size is 26209740 doubles + Available GA space size is 157282868 doubles + Available MA space size is 52424140 doubles Length of a trial vector is 352 Estimated peak GA usage is 6563952 doubles Estimated peak MA usage is 51000 doubles @@ -3416,16 +3414,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 8 9 a -0.444 0.078 14.198 - 2 1 8 10 a -0.444 0.078 14.207 - 3 1 8 11 a -0.444 0.097 14.725 - 4 1 8 12 a -0.444 0.099 14.788 - 5 1 8 13 a -0.444 0.156 16.316 - 6 1 7 9 a -0.552 0.078 17.144 - 7 1 7 10 a -0.552 0.078 17.152 - 8 1 7 11 a -0.552 0.097 17.671 - 9 1 7 12 a -0.552 0.099 17.734 - 10 1 8 14 a -0.444 0.256 19.035 + 1 1 8 9 a -0.444 0.078 14.202 + 2 1 8 10 a -0.444 0.078 14.209 + 3 1 8 11 a -0.444 0.097 14.727 + 4 1 8 12 a -0.444 0.099 14.789 + 5 1 8 13 a -0.444 0.156 16.318 + 6 1 7 9 a -0.552 0.078 17.147 + 7 1 7 10 a -0.552 0.078 17.154 + 8 1 7 11 a -0.552 0.097 17.673 + 9 1 7 12 a -0.552 0.099 17.735 + 10 1 8 14 a -0.444 0.255 19.034 -------------------------------------------------------- Entering Davidson iterations @@ -3433,211 +3431,212 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.20E+00 0.10+100 2.0 - 2 20 0 0.10E+00 0.37E-01 2.4 - 3 30 0 0.35E-01 0.23E-01 2.2 - 4 40 0 0.23E+00 0.48E-01 2.2 - 5 50 0 0.55E-01 0.27E-01 2.8 - 6 60 3 0.14E-01 0.16E-02 3.7 - 7 67 5 0.33E-02 0.66E-04 2.6 - 8 72 9 0.61E-03 0.25E-05 1.9 - 9 73 10 0.94E-04 0.78E-07 1.7 + 1 10 0 0.20E+00 0.10+100 1.8 + 2 20 0 0.10E+00 0.37E-01 1.9 + 3 30 0 0.36E-01 0.23E-01 1.6 + 4 40 0 0.23E+00 0.48E-01 1.7 + 5 50 0 0.55E-01 0.28E-01 1.7 + 6 60 3 0.14E-01 0.16E-02 1.7 + 7 67 5 0.33E-02 0.66E-04 1.2 + 8 72 9 0.61E-03 0.25E-05 1.1 + 9 73 10 0.95E-04 0.78E-07 0.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a -113.903126957540 a.u. + Ground state a -113.903177321783 a.u. ---------------------------------------------------------------------------- - Root 1 singlet a 0.177063477 a.u. 4.8181 eV + Root 1 singlet a 0.177174239 a.u. 4.8212 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.67163 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.67157 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000000133 - Magnetic Dipole 0.0000022139 - Total Oscillator Strength 0.0000022272 - - Occ. 5 a --- Virt. 9 a -0.05376 - Occ. 8 a --- Virt. 9 a -0.75173 - Occ. 8 a --- Virt. 13 a -0.60586 - Occ. 8 a --- Virt. 17 a -0.21805 - Occ. 8 a --- Virt. 23 a 0.08835 - Occ. 8 a --- Virt. 28 a -0.05499 + Electric Quadrupole 0.0000000134 + Magnetic Dipole 0.0000022153 + Total Oscillator Strength 0.0000022286 + + Occ. 5 a --- Virt. 9 a 0.05378 + Occ. 8 a --- Virt. 9 a 0.75165 + Occ. 8 a --- Virt. 13 a 0.60593 + Occ. 8 a --- Virt. 17 a 0.21810 + Occ. 8 a --- Virt. 23 a -0.08835 + Occ. 8 a --- Virt. 28 a 0.05500 ---------------------------------------------------------------------------- - Root 2 singlet a 0.322241149 a.u. 8.7686 eV + Root 2 singlet a 0.322310951 a.u. 8.7705 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.06121 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -1.50633 ZZ 0.00000 - Dipole Oscillator Strength 0.0008049133 - Electric Quadrupole 0.0000004043 - Magnetic Dipole 0.0000018696 - Total Oscillator Strength 0.0008071872 - - Occ. 5 a --- Virt. 11 a -0.06238 - Occ. 8 a --- Virt. 10 a 0.92021 - Occ. 8 a --- Virt. 11 a -0.28670 - Occ. 8 a --- Virt. 15 a 0.09305 - Occ. 8 a --- Virt. 19 a 0.21989 + Transition Moments X 0.00000 Y -0.06114 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 1.50628 ZZ -0.00000 + Dipole Oscillator Strength 0.0008033244 + Electric Quadrupole 0.0000004045 + Magnetic Dipole 0.0000018705 + Total Oscillator Strength 0.0008055995 + + Occ. 5 a --- Virt. 11 a 0.06238 + Occ. 8 a --- Virt. 10 a -0.92017 + Occ. 8 a --- Virt. 11 a 0.28676 + Occ. 8 a --- Virt. 15 a -0.09303 + Occ. 8 a --- Virt. 19 a -0.21998 ---------------------------------------------------------------------------- - Root 3 singlet a 0.358903868 a.u. 9.7663 eV + Root 3 singlet a 0.358974911 a.u. 9.7682 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.59161 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -1.18337 ZZ -0.00000 - Dipole Oscillator Strength 0.0837457989 - Electric Quadrupole 0.0000003447 - Magnetic Dipole 0.0000001788 - Total Oscillator Strength 0.0837463224 - - Occ. 5 a --- Virt. 10 a -0.09390 + Transition Moments X -0.00000 Y 0.59166 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.18343 ZZ -0.00000 + Dipole Oscillator Strength 0.0837755302 + Electric Quadrupole 0.0000003450 + Magnetic Dipole 0.0000001787 + Total Oscillator Strength 0.0837760539 + + Occ. 5 a --- Virt. 10 a -0.09392 Occ. 5 a --- Virt. 11 a -0.05598 - Occ. 8 a --- Virt. 10 a 0.28925 - Occ. 8 a --- Virt. 11 a 0.91644 - Occ. 8 a --- Virt. 14 a -0.08075 + Occ. 8 a --- Virt. 10 a 0.28933 + Occ. 8 a --- Virt. 11 a 0.91641 + Occ. 8 a --- Virt. 14 a -0.08082 Occ. 8 a --- Virt. 15 a 0.16244 - Occ. 8 a --- Virt. 19 a -0.10579 - Occ. 8 a --- Virt. 20 a 0.11405 + Occ. 8 a --- Virt. 19 a -0.10582 + Occ. 8 a --- Virt. 20 a 0.11403 ---------------------------------------------------------------------------- - Root 4 singlet a 0.360931692 a.u. 9.8215 eV + Root 4 singlet a 0.360992767 a.u. 9.8231 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.98951 - Transition Moments XX 0.53149 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.71910 YZ 0.00000 ZZ -0.10027 - Dipole Oscillator Strength 0.2355977278 + Transition Moments X -0.00000 Y 0.00000 Z 0.98890 + Transition Moments XX -0.53081 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.71956 YZ -0.00000 ZZ 0.09948 + Dipole Oscillator Strength 0.2353488124 Electric Quadrupole 0.0000000461 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2355977740 - - Occ. 4 a --- Virt. 10 a -0.05590 - Occ. 5 a --- Virt. 16 a 0.08384 - Occ. 7 a --- Virt. 9 a -0.44954 - Occ. 7 a --- Virt. 13 a -0.33331 - Occ. 7 a --- Virt. 17 a -0.08249 - Occ. 8 a --- Virt. 12 a 0.77043 - Occ. 8 a --- Virt. 16 a 0.18829 - Occ. 8 a --- Virt. 18 a 0.13769 - Occ. 8 a --- Virt. 22 a 0.08463 + Total Oscillator Strength 0.2353488585 + + Occ. 4 a --- Virt. 10 a 0.05588 + Occ. 5 a --- Virt. 16 a -0.08383 + Occ. 7 a --- Virt. 9 a 0.44877 + Occ. 7 a --- Virt. 13 a 0.33292 + Occ. 7 a --- Virt. 17 a 0.08241 + Occ. 8 a --- Virt. 12 a -0.77106 + Occ. 8 a --- Virt. 16 a -0.18827 + Occ. 8 a --- Virt. 18 a -0.13788 + Occ. 8 a --- Virt. 22 a -0.08455 ---------------------------------------------------------------------------- - Root 5 singlet a 0.378094713 a.u. 10.2885 eV + Root 5 singlet a 0.378213888 a.u. 10.2917 eV ---------------------------------------------------------------------------- - Transition Moments X -0.01229 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 1.11935 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000380476 - Electric Quadrupole 0.0000003606 - Magnetic Dipole 0.0000073797 - Total Oscillator Strength 0.0000457879 + Transition Moments X -0.01226 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.11932 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000378723 + Electric Quadrupole 0.0000003610 + Magnetic Dipole 0.0000073820 + Total Oscillator Strength 0.0000456153 Occ. 3 a --- Virt. 9 a -0.05254 - Occ. 3 a --- Virt. 13 a -0.06045 - Occ. 6 a --- Virt. 9 a 0.72998 - Occ. 6 a --- Virt. 13 a 0.62093 - Occ. 6 a --- Virt. 17 a 0.22912 + Occ. 3 a --- Virt. 13 a -0.06046 + Occ. 6 a --- Virt. 9 a 0.72991 + Occ. 6 a --- Virt. 13 a 0.62099 + Occ. 6 a --- Virt. 17 a 0.22917 Occ. 6 a --- Virt. 23 a -0.11278 - Occ. 6 a --- Virt. 28 a 0.06205 + Occ. 6 a --- Virt. 28 a 0.06206 ---------------------------------------------------------------------------- - Root 6 singlet a 0.378391284 a.u. 10.2966 eV + Root 6 singlet a 0.378492119 a.u. 10.2993 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00891 XZ -0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00869 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 - Magnetic Dipole 0.0000001145 - Total Oscillator Strength 0.0000001145 - - Occ. 5 a --- Virt. 9 a -0.09148 - Occ. 5 a --- Virt. 13 a -0.09989 - Occ. 5 a --- Virt. 17 a -0.07811 - Occ. 8 a --- Virt. 9 a -0.58030 - Occ. 8 a --- Virt. 13 a 0.77928 - Occ. 8 a --- Virt. 17 a -0.14062 - Occ. 8 a --- Virt. 23 a -0.09789 + Magnetic Dipole 0.0000001146 + Total Oscillator Strength 0.0000001146 + + Occ. 5 a --- Virt. 9 a 0.09167 + Occ. 5 a --- Virt. 13 a 0.10006 + Occ. 5 a --- Virt. 17 a 0.07819 + Occ. 8 a --- Virt. 9 a 0.58029 + Occ. 8 a --- Virt. 13 a -0.77921 + Occ. 8 a --- Virt. 17 a 0.14079 + Occ. 8 a --- Virt. 23 a 0.09786 ---------------------------------------------------------------------------- - Root 7 singlet a 0.380595245 a.u. 10.3565 eV + Root 7 singlet a 0.380674323 a.u. 10.3587 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.52882 - Transition Moments XX 0.48948 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.64803 YZ 0.00000 ZZ -0.91958 - Dipole Oscillator Strength 0.0709546446 - Electric Quadrupole 0.0000001641 + Transition Moments X 0.00000 Y 0.00000 Z -0.52988 + Transition Moments XX 0.48982 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.64749 YZ -0.00000 ZZ -0.91996 + Dipole Oscillator Strength 0.0712558769 + Electric Quadrupole 0.0000001643 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0709548087 - - Occ. 6 a --- Virt. 20 a 0.07465 - Occ. 6 a --- Virt. 24 a -0.05196 - Occ. 6 a --- Virt. 26 a 0.05261 - Occ. 6 a --- Virt. 27 a 0.05066 - Occ. 7 a --- Virt. 9 a -0.63343 - Occ. 7 a --- Virt. 13 a -0.39796 - Occ. 7 a --- Virt. 17 a -0.09817 - Occ. 8 a --- Virt. 12 a -0.59217 - Occ. 8 a --- Virt. 16 a 0.12037 - Occ. 8 a --- Virt. 18 a -0.15762 - Occ. 8 a --- Virt. 22 a 0.08097 + Total Oscillator Strength 0.0712560412 + + Occ. 6 a --- Virt. 20 a 0.07469 + Occ. 6 a --- Virt. 24 a -0.05199 + Occ. 6 a --- Virt. 26 a 0.05265 + Occ. 6 a --- Virt. 27 a 0.05069 + Occ. 7 a --- Virt. 9 a -0.63381 + Occ. 7 a --- Virt. 13 a -0.39843 + Occ. 7 a --- Virt. 17 a -0.09830 + Occ. 8 a --- Virt. 12 a -0.59134 + Occ. 8 a --- Virt. 16 a 0.12069 + Occ. 8 a --- Virt. 18 a -0.15748 + Occ. 8 a --- Virt. 22 a 0.08107 ---------------------------------------------------------------------------- - Root 8 singlet a 0.413255647 a.u. 11.2453 eV + Root 8 singlet a 0.413327992 a.u. 11.2472 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.73477 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.73478 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000002029 - Magnetic Dipole 0.0000013767 - Total Oscillator Strength 0.0000015796 - - Occ. 5 a --- Virt. 9 a -0.71417 - Occ. 5 a --- Virt. 13 a -0.60737 - Occ. 5 a --- Virt. 17 a -0.18548 - Occ. 5 a --- Virt. 23 a 0.10653 - Occ. 8 a --- Virt. 9 a 0.19980 - Occ. 8 a --- Virt. 13 a -0.06617 - Occ. 8 a --- Virt. 17 a -0.15670 + Electric Quadrupole 0.0000002030 + Magnetic Dipole 0.0000013769 + Total Oscillator Strength 0.0000015800 + + Occ. 5 a --- Virt. 9 a 0.71406 + Occ. 5 a --- Virt. 13 a 0.60741 + Occ. 5 a --- Virt. 17 a 0.18550 + Occ. 5 a --- Virt. 23 a -0.10652 + Occ. 8 a --- Virt. 9 a -0.20002 + Occ. 8 a --- Virt. 13 a 0.06638 + Occ. 8 a --- Virt. 17 a 0.15667 ---------------------------------------------------------------------------- - Root 9 singlet a 0.428020584 a.u. 11.6470 eV + Root 9 singlet a 0.428075893 a.u. 11.6485 eV ---------------------------------------------------------------------------- - Transition Moments X -0.62294 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.46325 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.1107316023 - Electric Quadrupole 0.0000000896 + Transition Moments X 0.62299 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.46331 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1107606070 + Electric Quadrupole 0.0000000897 Magnetic Dipole 0.0000000174 - Total Oscillator Strength 0.1107317094 + Total Oscillator Strength 0.1107607141 - Occ. 7 a --- Virt. 10 a 0.89161 - Occ. 7 a --- Virt. 11 a -0.38171 - Occ. 7 a --- Virt. 15 a 0.05530 - Occ. 7 a --- Virt. 19 a 0.23094 + Occ. 7 a --- Virt. 10 a -0.89157 + Occ. 7 a --- Virt. 11 a 0.38174 + Occ. 7 a --- Virt. 15 a -0.05529 + Occ. 7 a --- Virt. 19 a -0.23103 ---------------------------------------------------------------------------- - Root 10 singlet a 0.466069835 a.u. 12.6824 eV + Root 10 singlet a 0.466060784 a.u. 12.6822 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.32670 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.21128 ZZ -0.00000 - Dipole Oscillator Strength 0.0331636205 - Electric Quadrupole 0.0000000241 - Magnetic Dipole 0.0000033925 - Total Oscillator Strength 0.0331670370 - - Occ. 5 a --- Virt. 10 a -0.08400 - Occ. 5 a --- Virt. 11 a 0.11088 - Occ. 5 a --- Virt. 14 a -0.09325 - Occ. 8 a --- Virt. 10 a -0.07881 - Occ. 8 a --- Virt. 14 a -0.96104 - Occ. 8 a --- Virt. 19 a 0.08936 - Occ. 8 a --- Virt. 20 a -0.13580 - Occ. 8 a --- Virt. 27 a -0.05490 + Transition Moments X -0.00000 Y 0.32639 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.21195 ZZ 0.00000 + Dipole Oscillator Strength 0.0330991781 + Electric Quadrupole 0.0000000242 + Magnetic Dipole 0.0000033900 + Total Oscillator Strength 0.0331025923 + + Occ. 5 a --- Virt. 10 a -0.08394 + Occ. 5 a --- Virt. 11 a 0.11087 + Occ. 5 a --- Virt. 14 a -0.09328 + Occ. 8 a --- Virt. 10 a -0.07883 + Occ. 8 a --- Virt. 14 a -0.96107 + Occ. 8 a --- Virt. 19 a 0.08933 + Occ. 8 a --- Virt. 20 a -0.13570 + Occ. 8 a --- Virt. 27 a -0.05489 Target root = 1 Target symmetry = none - Ground state energy = -113.903126957540 - Excitation energy = 0.177063476613 - Excited state energy = -113.726063480927 + Ground state energy = -113.903177321783 + Excitation energy = 0.177174238813 + Excited state energy = -113.726003082970 - stored tddft:energy -113.72606348092739 - fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet + stored tddft:energy -113.72600308296992 + fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet + open iostat 0 CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si @@ -3647,12 +3646,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ./H2COWat_VEMExc_CISHF.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:h2o solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 - dielecinf: 1.8000 + dielecinf: 1.7769 aqueous SMD model solvent descriptors dielec: 78.4000 sola: 0.8200 @@ -3676,6 +3677,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 number of -cosmo- surface points = 276 molecular surface = 53.589 angstrom**2 molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() G(SMD-CDS) energy (kcal/mol) = 4.106 SMD-CDS SASA (angstrom**2) = 74.096 @@ -3683,10 +3687,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of Singlet roots 1 Singlet roots 1 - Start at time cpu: 107.8s wall: 107.8s + Start at time cpu: 74.5s wall: 74.5s nroot: 1 -TDDFT Energy Check( 1) = 0.17706347661277 +TDDFT Energy Check( 1) = 0.17717423881306 Iterative solution of linear equations @@ -3695,19 +3699,19 @@ Iterative solution of linear equations Maximum subspace 40 Iterations 250 Convergence 1.0D-05 - Start time 114.2 + Start time 78.0 iter nsub residual time ---- ------ -------- --------- - 1 1 1.22D-01 115.8 - 2 2 2.65D-02 117.3 - 3 3 5.46D-03 118.8 - 4 4 1.37D-03 120.3 - 5 5 4.09D-04 121.8 - 6 6 8.45D-05 123.2 - 7 7 1.55D-05 124.7 - 8 8 1.66D-06 126.3 + 1 1 1.22D-01 78.9 + 2 2 2.65D-02 79.8 + 3 3 5.46D-03 80.7 + 4 4 1.37D-03 81.6 + 5 5 4.09D-04 82.6 + 6 6 8.45D-05 83.6 + 7 7 1.55D-05 84.6 + 8 8 1.66D-06 85.5 Multipole analysis of the density --------------------------------- @@ -3716,16 +3720,16 @@ Iterative solution of linear equations - - - - ----- 0 0 0 0 -0.000000 - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -1.037841 + 1 1 0 0 -0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 -1.037857 - 2 2 0 0 -10.602769 - 2 1 1 0 -0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.394442 + 2 2 0 0 -10.601983 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -7.394279 2 0 1 1 -0.000000 - 2 0 0 2 -8.720460 + 2 0 0 2 -8.720154 No. of electrons (tr(P*S)): 0.1600000E+02 @@ -3739,22 +3743,22 @@ Iterative solution of linear equations excitation spectrum data: GS = initial state, ES = final state iteration #3 - (1) GS equilibrium total free energy = -113.9127794990 - (2) GS polarization free energy = -0.0186380248 ( -0.5072 eV) - (3) GSRF ES total free energy = -113.7289119569 - (4) GSRF ES polarization free energy = -0.0048300655 ( -0.1314 eV) - (5) GSRF excitation energy (3) - (1) = 0.1838675422 ( 5.0033 eV) - (6) VEM ES total free energy = -113.7328217334 - (7) VEM ES polarization free energy = -0.0077243545 ( -0.2102 eV) - (8) fast polarization component of (7) = -0.0050687198 ( -0.1379 eV) - (9) 1/2 * delV * delQdyn term = -0.0028942890 ( -0.0788 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.1799577656 ( 4.8969 eV) + (1) GS equilibrium total free energy = -113.9127795121 + (2) GS polarization free energy = -0.0186380245 ( -0.5072 eV) + (3) GSRF ES total free energy = -113.7289119685 + (4) GSRF ES polarization free energy = -0.0048292361 ( -0.1314 eV) + (5) GSRF excitation energy (3) - (1) = 0.1838675436 ( 5.0033 eV) + (6) VEM ES total free energy = -113.7327580117 + (7) VEM ES polarization free energy = -0.0076764977 ( -0.2089 eV) + (8) fast polarization component of (7) = -0.0049859730 ( -0.1357 eV) + (9) 1/2 * delV * delQdyn term = -0.0028472617 ( -0.0775 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.1800215005 ( 4.8986 eV) VEM vertical excitation energy converged - TDDFT Gradient time cpu: 23.7s wall: 23.7s + TDDFT Gradient time cpu: 14.3s wall: 14.3s - Task times cpu: 131.5s wall: 131.5s + Task times cpu: 88.7s wall: 88.7s NWChem Input Module @@ -3766,17 +3770,6 @@ Iterative solution of linear equations No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2836 2836 5.83e+06 1.28e+05 5.12e+06 605 0 700 -number of processes/call -1.45e+12 -1.79e+13 2.21e+10 0.00e+00 0.00e+00 -bytes total: 7.06e+08 6.79e+07 8.83e+08 1.60e+02 0.00e+00 5.60e+03 -bytes remote: 4.78e+08 1.01e+07 7.77e+08 -5.44e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 8836928 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3785,11 +3778,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 72 + maximum number of blocks 22 72 current total bytes 0 0 - maximum total bytes 5279336 34637032 - maximum total K-bytes 5280 34638 - maximum total M-bytes 6 35 + maximum total bytes 80152 34637080 + maximum total K-bytes 81 34638 + maximum total M-bytes 1 35 CITATION @@ -3825,24 +3818,24 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - - Total times cpu: 131.5s wall: 131.5s + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 88.9s wall: 88.9s