diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 828319fadc..a1e094b7d7 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -625,15 +625,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np back_to_atguess let "myexit+=$?" -# superheavy elements check -source ./qa_funcs.sh -strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null -exit_code=$? -if [[ $exit_code == 0 ]]; then - echo NWChem code ready for superheavy elements - ./runtests.mpi.unix procs $np dft_tennessine - let "myexit+=$?" -fi +./runtests.mpi.unix procs $np dft_tennessine +let "myexit+=$?" # ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz let "myexit+=$?" diff --git a/QA/tests/dft_tennessine/dft_tennessine.nw b/QA/tests/dft_tennessine/dft_tennessine.nw new file mode 100644 index 0000000000..2a075167b9 --- /dev/null +++ b/QA/tests/dft_tennessine/dft_tennessine.nw @@ -0,0 +1,104 @@ +echo + +start + +title "Tenessine" +charge 0 +geometry +Ts 0. 0. 0. +symmetry c2v +end + +relativistic + DOUGLAS-KROLL DKH +end + +# Ts dyall.v2z decontr 26s23p17d10f +basis spherical + Ts S; 5.25589660E+07 1.0 + Ts S; 1.39622807E+07 1.0 + Ts S; 4.73580777E+06 1.0 + Ts S; 1.77055155E+06 1.0 + Ts S; 7.21438834E+05 1.0 + Ts S; 3.08728868E+05 1.0 + Ts S; 1.37769819E+05 1.0 + Ts S; 6.31102557E+04 1.0 + Ts S; 2.95481902E+04 1.0 + Ts S; 1.40571584E+04 1.0 + Ts S; 6.78665037E+03 1.0 + Ts S; 3.32284017E+03 1.0 + Ts S; 1.65532803E+03 1.0 + Ts S; 8.34251093E+02 1.0 + Ts S; 4.31714084E+02 1.0 + Ts S; 2.28450220E+02 1.0 + Ts S; 1.23329160E+02 1.0 + Ts S; 6.77383376E+01 1.0 + Ts S; 3.44769397E+01 1.0 + Ts S; 1.96687234E+01 1.0 + Ts S; 9.71913239E+00 1.0 + Ts S; 5.35865868E+00 1.0 + Ts S; 2.24658072E+00 1.0 + Ts S; 1.14580781E+00 1.0 + Ts S; 3.79419796E-01 1.0 + Ts S; 1.45755955E-01 1.0 + Ts P; 4.50079474E+07 1.0 + Ts P; 1.25887001E+07 1.0 + Ts P; 3.82527515E+06 1.0 + Ts P; 1.24107592E+06 1.0 + Ts P; 4.23497767E+05 1.0 + Ts P; 1.50750108E+05 1.0 + Ts P; 5.57553472E+04 1.0 + Ts P; 2.14132811E+04 1.0 + Ts P; 8.56301977E+03 1.0 + Ts P; 3.57984955E+03 1.0 + Ts P; 1.56686094E+03 1.0 + Ts P; 7.16151398E+02 1.0 + Ts P; 3.39848795E+02 1.0 + Ts P; 1.64014961E+02 1.0 + Ts P; 8.22626489E+01 1.0 + Ts P; 4.02034342E+01 1.0 + Ts P; 2.08756913E+01 1.0 + Ts P; 9.96460376E+00 1.0 + Ts P; 5.01432190E+00 1.0 + Ts P; 2.11448402E+00 1.0 + Ts P; 9.40561230E-01 1.0 + Ts P; 2.93186959E-01 1.0 + Ts P; 8.92968449E-02 1.0 + Ts D; 8.83574648E+04 1.0 + Ts D; 2.05729720E+04 1.0 + Ts D; 6.58130697E+03 1.0 + Ts D; 2.52237884E+03 1.0 + Ts D; 1.08894908E+03 1.0 + Ts D; 5.10258847E+02 1.0 + Ts D; 2.53088086E+02 1.0 + Ts D; 1.30617020E+02 1.0 + Ts D; 6.88645118E+01 1.0 + Ts D; 3.63215132E+01 1.0 + Ts D; 1.95080977E+01 1.0 + Ts D; 1.02633964E+01 1.0 + Ts D; 5.29989718E+00 1.0 + Ts D; 2.64229268E+00 1.0 + Ts D; 1.24755275E+00 1.0 + Ts D; 5.46674430E-01 1.0 + Ts D; 2.07169726E-01 1.0 + Ts F; 1.55874574E+03 1.0 + Ts F; 5.16482517E+02 1.0 + Ts F; 2.16090441E+02 1.0 + Ts F; 1.00375884E+02 1.0 + Ts F; 4.91918626E+01 1.0 + Ts F; 2.47415547E+01 1.0 + Ts F; 1.24172009E+01 1.0 + Ts F; 6.07887380E+00 1.0 + Ts F; 2.84454763E+00 1.0 + Ts F; 1.19184727E+00 1.0 +end + +dft + mult 2 + direct +end + +#set int:cando_nw f +#set int:cando_txs f + +task dft diff --git a/QA/tests/dft_tennessine/dft_tennessine.out b/QA/tests/dft_tennessine/dft_tennessine.out new file mode 100644 index 0000000000..0867378a46 --- /dev/null +++ b/QA/tests/dft_tennessine/dft_tennessine.out @@ -0,0 +1,5952 @@ + argument 1 = /data/edo/nwchem/nwchem-super-heavy-elements-119/QA/tests/dft_tennessine/dft_tennessine.nw + + + +============================== echo of input deck ============================== +echo + +start + +title "Tenessine" +charge 0 +geometry +Ts 0. 0. 0. +symmetry c2v +end + +relativistic + DOUGLAS-KROLL DKH +end + +# Ts dyall.v2z decontr 26s23p17d10f +basis spherical + Ts S; 5.25589660E+07 1.0 + Ts S; 1.39622807E+07 1.0 + Ts S; 4.73580777E+06 1.0 + Ts S; 1.77055155E+06 1.0 + Ts S; 7.21438834E+05 1.0 + Ts S; 3.08728868E+05 1.0 + Ts S; 1.37769819E+05 1.0 + Ts S; 6.31102557E+04 1.0 + Ts S; 2.95481902E+04 1.0 + Ts S; 1.40571584E+04 1.0 + Ts S; 6.78665037E+03 1.0 + Ts S; 3.32284017E+03 1.0 + Ts S; 1.65532803E+03 1.0 + Ts S; 8.34251093E+02 1.0 + Ts S; 4.31714084E+02 1.0 + Ts S; 2.28450220E+02 1.0 + Ts S; 1.23329160E+02 1.0 + Ts S; 6.77383376E+01 1.0 + Ts S; 3.44769397E+01 1.0 + Ts S; 1.96687234E+01 1.0 + Ts S; 9.71913239E+00 1.0 + Ts S; 5.35865868E+00 1.0 + Ts S; 2.24658072E+00 1.0 + Ts S; 1.14580781E+00 1.0 + Ts S; 3.79419796E-01 1.0 + Ts S; 1.45755955E-01 1.0 + Ts P; 4.50079474E+07 1.0 + Ts P; 1.25887001E+07 1.0 + Ts P; 3.82527515E+06 1.0 + Ts P; 1.24107592E+06 1.0 + Ts P; 4.23497767E+05 1.0 + Ts P; 1.50750108E+05 1.0 + Ts P; 5.57553472E+04 1.0 + Ts P; 2.14132811E+04 1.0 + Ts P; 8.56301977E+03 1.0 + Ts P; 3.57984955E+03 1.0 + Ts P; 1.56686094E+03 1.0 + Ts P; 7.16151398E+02 1.0 + Ts P; 3.39848795E+02 1.0 + Ts P; 1.64014961E+02 1.0 + Ts P; 8.22626489E+01 1.0 + Ts P; 4.02034342E+01 1.0 + Ts P; 2.08756913E+01 1.0 + Ts P; 9.96460376E+00 1.0 + Ts P; 5.01432190E+00 1.0 + Ts P; 2.11448402E+00 1.0 + Ts P; 9.40561230E-01 1.0 + Ts P; 2.93186959E-01 1.0 + Ts P; 8.92968449E-02 1.0 + Ts D; 8.83574648E+04 1.0 + Ts D; 2.05729720E+04 1.0 + Ts D; 6.58130697E+03 1.0 + Ts D; 2.52237884E+03 1.0 + Ts D; 1.08894908E+03 1.0 + Ts D; 5.10258847E+02 1.0 + Ts D; 2.53088086E+02 1.0 + Ts D; 1.30617020E+02 1.0 + Ts D; 6.88645118E+01 1.0 + Ts D; 3.63215132E+01 1.0 + Ts D; 1.95080977E+01 1.0 + Ts D; 1.02633964E+01 1.0 + Ts D; 5.29989718E+00 1.0 + Ts D; 2.64229268E+00 1.0 + Ts D; 1.24755275E+00 1.0 + Ts D; 5.46674430E-01 1.0 + Ts D; 2.07169726E-01 1.0 + Ts F; 1.55874574E+03 1.0 + Ts F; 5.16482517E+02 1.0 + Ts F; 2.16090441E+02 1.0 + Ts F; 1.00375884E+02 1.0 + Ts F; 4.91918626E+01 1.0 + Ts F; 2.47415547E+01 1.0 + Ts F; 1.24172009E+01 1.0 + Ts F; 6.07887380E+00 1.0 + Ts F; 2.84454763E+00 1.0 + Ts F; 1.19184727E+00 1.0 +end + +dft + mult 2 + direct +end + +#set int:cando_nw f +#set int:cando_txs f + +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = durian + program = /data/edo/nwchem/nwchem-super-heavy-elements-119/bin/LINUX64/nwchem + date = Tue Jul 11 14:50:09 2023 + + compiled = Tue_Jul_11_14:08:24_2023 + source = /data/edo/nwchem/nwchem-super-heavy-elements-119 + nwchem branch = 7.2.0 + nwchem revision = e7de0c19 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-super-heavy-elements-119/QA/tests/dft_tennessine/dft_tennessine.nw + prefix = dft_tennessine. + data base = ./dft_tennessine.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Tenessine + --------- + tags Ts @ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Ts 117.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + Ts 293.000000 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + XYZ format geometry + ------------------- + 1 + geometry + Ts 0.00000000 0.00000000 0.00000000 + + +Douglas-Kroll integrals are switched on ! + +Integrals for the no-pair equation with external-field projection operators +will be computed (Douglas-Kroll-Hess). + + Basis "ao basis" -> "" (spherical) + ----- + Ts (Tennessine) + --------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.25589660E+07 1.000000 + + 2 S 1.39622807E+07 1.000000 + + 3 S 4.73580777E+06 1.000000 + + 4 S 1.77055155E+06 1.000000 + + 5 S 7.21438834E+05 1.000000 + + 6 S 3.08728868E+05 1.000000 + + 7 S 1.37769819E+05 1.000000 + + 8 S 6.31102557E+04 1.000000 + + 9 S 2.95481902E+04 1.000000 + + 10 S 1.40571584E+04 1.000000 + + 11 S 6.78665037E+03 1.000000 + + 12 S 3.32284017E+03 1.000000 + + 13 S 1.65532803E+03 1.000000 + + 14 S 8.34251093E+02 1.000000 + + 15 S 4.31714084E+02 1.000000 + + 16 S 2.28450220E+02 1.000000 + + 17 S 1.23329160E+02 1.000000 + + 18 S 6.77383376E+01 1.000000 + + 19 S 3.44769397E+01 1.000000 + + 20 S 1.96687234E+01 1.000000 + + 21 S 9.71913239E+00 1.000000 + + 22 S 5.35865868E+00 1.000000 + + 23 S 2.24658072E+00 1.000000 + + 24 S 1.14580781E+00 1.000000 + + 25 S 3.79419796E-01 1.000000 + + 26 S 1.45755955E-01 1.000000 + + 27 P 4.50079474E+07 1.000000 + + 28 P 1.25887001E+07 1.000000 + + 29 P 3.82527515E+06 1.000000 + + 30 P 1.24107592E+06 1.000000 + + 31 P 4.23497767E+05 1.000000 + + 32 P 1.50750108E+05 1.000000 + + 33 P 5.57553472E+04 1.000000 + + 34 P 2.14132811E+04 1.000000 + + 35 P 8.56301977E+03 1.000000 + + 36 P 3.57984955E+03 1.000000 + + 37 P 1.56686094E+03 1.000000 + + 38 P 7.16151398E+02 1.000000 + + 39 P 3.39848795E+02 1.000000 + + 40 P 1.64014961E+02 1.000000 + + 41 P 8.22626489E+01 1.000000 + + 42 P 4.02034342E+01 1.000000 + + 43 P 2.08756913E+01 1.000000 + + 44 P 9.96460376E+00 1.000000 + + 45 P 5.01432190E+00 1.000000 + + 46 P 2.11448402E+00 1.000000 + + 47 P 9.40561230E-01 1.000000 + + 48 P 2.93186959E-01 1.000000 + + 49 P 8.92968449E-02 1.000000 + + 50 D 8.83574648E+04 1.000000 + + 51 D 2.05729720E+04 1.000000 + + 52 D 6.58130697E+03 1.000000 + + 53 D 2.52237884E+03 1.000000 + + 54 D 1.08894908E+03 1.000000 + + 55 D 5.10258847E+02 1.000000 + + 56 D 2.53088086E+02 1.000000 + + 57 D 1.30617020E+02 1.000000 + + 58 D 6.88645118E+01 1.000000 + + 59 D 3.63215132E+01 1.000000 + + 60 D 1.95080977E+01 1.000000 + + 61 D 1.02633964E+01 1.000000 + + 62 D 5.29989718E+00 1.000000 + + 63 D 2.64229268E+00 1.000000 + + 64 D 1.24755275E+00 1.000000 + + 65 D 5.46674430E-01 1.000000 + + 66 D 2.07169726E-01 1.000000 + + 67 F 1.55874574E+03 1.000000 + + 68 F 5.16482517E+02 1.000000 + + 69 F 2.16090441E+02 1.000000 + + 70 F 1.00375884E+02 1.000000 + + 71 F 4.91918626E+01 1.000000 + + 72 F 2.47415547E+01 1.000000 + + 73 F 1.24172009E+01 1.000000 + + 74 F 6.07887380E+00 1.000000 + + 75 F 2.84454763E+00 1.000000 + + 76 F 1.19184727E+00 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ts user specified 76 250 26s23p17d10f + + + + NWChem DFT Module + ----------------- + + + Tenessine + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ts user specified 76 250 26s23p17d10f + + + Symmetry analysis of basis + -------------------------- + + a1 103 + a2 27 + b1 60 + b2 60 + + int_init: internal texas instability possible cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 117 + Alpha electrons : 59 + Beta electrons : 58 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 250 + number of shells: 76 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ts 0.85 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -45400.40248454 + + Non-variational initial energy + ------------------------------ + + Total energy = -47790.966254 + 1-e energy = -64446.137656 + 2-e energy = 16655.171402 + HOMO = -0.462056 + LUMO = 0.155720 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + + !! scf_movecs_sym_adapt: 216 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 190 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 b2 5 b1 + 6 a1 7 a1 8 b1 9 b2 10 b1 + 11 b2 12 a1 13 a1 14 a2 15 a1 + 16 b1 17 a1 18 b2 19 a1 20 a1 + 21 b1 22 b2 23 a2 24 a1 25 b1 + 26 b2 27 a2 28 b2 29 b1 30 a1 + 31 a1 32 a1 33 b2 34 b1 35 b1 + 36 b2 37 a2 38 a1 39 a1 40 a1 + 41 b2 42 b1 43 b1 44 a2 45 a1 + 46 b2 47 a1 48 b2 49 a1 50 b1 + 51 a1 52 a2 53 a1 54 b1 55 b2 + 56 a1 57 b1 58 a1 59 b2 60 a1 + 61 a1 62 b2 63 b1 64 a2 65 a1 + 66 a1 67 b2 68 b1 69 a2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + + !! scf_movecs_sym_adapt: 216 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 190 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 b2 5 b1 + 6 a1 7 a1 8 b1 9 b2 10 b1 + 11 b2 12 a1 13 a1 14 a2 15 a1 + 16 b1 17 a1 18 b2 19 a1 20 a1 + 21 b1 22 b2 23 a2 24 a1 25 b1 + 26 b2 27 a2 28 b2 29 b1 30 a1 + 31 a1 32 a1 33 b2 34 b1 35 b1 + 36 b2 37 a2 38 a1 39 a1 40 a1 + 41 b2 42 b1 43 b1 44 a2 45 a1 + 46 b2 47 a1 48 b2 49 a1 50 b1 + 51 a1 52 a2 53 a1 54 b1 55 b2 + 56 a1 57 b1 58 a1 59 b2 60 a1 + 61 a1 62 b2 63 b1 64 a2 65 a1 + 66 a1 67 b2 68 b1 69 a2 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_tennessine.movecs + Time after variat. SCF: 67.8 + Time prior to 1st pass: 67.8 + + Grid_pts file = ./dft_tennessine.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 10 Max. recs in file = 601567 + + + !! scf_movecs_sym_adapt: 159 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 132 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 149 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 120 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.09 26089612 + Stack Space remaining (MW): 26.21 26212308 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -53005.9651617864 -5.30D+04 2.62D-02 1.17D+04 131.8 + 2.61D-02 1.17D+04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.5,diis 2 -53011.8399236694 -5.87D+00 3.30D-02 7.77D+02 198.0 + 3.25D-02 7.76D+02 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.5,diis 3 -53020.6666596306 -8.83D+00 1.72D-02 1.88D+02 265.4 + 1.70D-02 1.88D+02 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.5,diis 4 -53025.9486525903 -5.28D+00 2.75D-03 2.43D-01 334.5 + 2.63D-03 2.32D-01 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.5,diis 5 -53025.9778936145 -2.92D-02 8.14D-04 6.32D-02 402.7 + 7.97D-04 6.22D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.5,diis 6 -53025.9849883881 -7.09D-03 1.94D-04 1.75D-03 477.0 + 1.96D-04 1.64D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + d= 0,ls=0.5,diis 7 -53025.9854424655 -4.54D-04 9.24D-05 8.78D-05 550.6 + 9.13D-05 7.86D-05 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.5,diis 8 -53025.9854752359 -3.28D-05 2.42D-05 7.85D-05 624.3 + 2.36D-05 7.75D-05 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + d= 0,ls=0.5,diis 9 -53025.9854799113 -4.68D-06 1.00D-05 7.16D-06 697.4 + 9.57D-06 6.60D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + d= 0,ls=0.5,diis 10 -53025.9854814611 -1.55D-06 4.37D-06 6.15D-07 768.2 + 4.08D-06 5.25D-07 + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + d= 0,ls=0.5,diis 11 -53025.9854818572 -3.96D-07 1.69D-06 8.33D-08 839.8 + 1.51D-06 6.97D-08 + + + Total DFT energy = -53025.985481875818 + One electron energy = -70966.828715795156 + Coulomb energy = 18702.616331833124 + Exchange-Corr. energy = -761.773097913784 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 117.000001843894 + + Total iterative time = 843.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 25.0 25.0 + a2 6.0 6.0 + b1 14.0 13.0 + b2 14.0 14.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.911081D+03 Symmetry=a1 + MO Center= -1.4D-23, -3.4D-27, -1.1D-17, r^2= 2.7D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.242984 1 Ts s 12 0.208747 1 Ts s + 10 0.198481 1 Ts s 9 0.164662 1 Ts s + 13 0.128925 1 Ts s 8 0.109472 1 Ts s + 7 0.087839 1 Ts s 6 0.051606 1 Ts s + 5 0.044467 1 Ts s + + Vector 2 Occ=1.000000D+00 E=-1.654644D+03 Symmetry=a1 + MO Center= -3.7D-16, 4.2D-15, -9.8D-16, r^2= 4.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456761 1 Ts s 14 0.357542 1 Ts s + 16 0.213764 1 Ts s 11 -0.132826 1 Ts s + 10 -0.108312 1 Ts s 12 -0.090460 1 Ts s + 9 -0.087194 1 Ts s 13 0.063689 1 Ts s + 8 -0.056650 1 Ts s 7 -0.044468 1 Ts s + + Vector 3 Occ=1.000000D+00 E=-1.221013D+03 Symmetry=b1 + MO Center= 1.4D-16, 3.0D-20, -1.1D-16, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.373176 1 Ts px 63 0.297434 1 Ts px + 57 0.257004 1 Ts px 54 0.129906 1 Ts px + 66 0.080014 1 Ts px 51 0.057370 1 Ts px + + Vector 4 Occ=1.000000D+00 E=-1.221011D+03 Symmetry=a1 + MO Center= -1.0D-24, -1.9D-27, 7.6D-16, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.373176 1 Ts pz 65 0.297434 1 Ts pz + 59 0.257004 1 Ts pz 56 0.129906 1 Ts pz + 68 0.080014 1 Ts pz 53 0.057370 1 Ts pz + + Vector 5 Occ=1.000000D+00 E=-1.221011D+03 Symmetry=b2 + MO Center= -2.8D-24, -4.3D-15, -3.3D-17, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.373176 1 Ts py 64 0.297434 1 Ts py + 58 0.257004 1 Ts py 55 0.129906 1 Ts py + 67 0.080014 1 Ts py 52 0.057370 1 Ts py + + Vector 6 Occ=1.000000D+00 E=-4.488688D+02 Symmetry=a1 + MO Center= -1.6D-15, -3.0D-14, 4.5D-14, r^2= 3.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.669475 1 Ts s 18 0.561277 1 Ts s + 15 -0.480182 1 Ts s 14 -0.316836 1 Ts s + 19 0.087173 1 Ts s 16 -0.074141 1 Ts s + 11 0.067634 1 Ts s 13 -0.067816 1 Ts s + 10 0.055425 1 Ts s 9 0.044373 1 Ts s + + Vector 7 Occ=1.000000D+00 E=-3.336422D+02 Symmetry=b1 + MO Center= 1.7D-15, 2.0D-18, 8.4D-15, r^2= 3.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.560762 1 Ts px 66 0.401118 1 Ts px + 60 -0.230544 1 Ts px 72 0.162132 1 Ts px + 57 -0.158126 1 Ts px 63 -0.080286 1 Ts px + 54 -0.077505 1 Ts px 51 -0.033332 1 Ts px + + Vector 8 Occ=1.000000D+00 E=-3.336397D+02 Symmetry=a1 + MO Center= 6.8D-15, -6.9D-15, -4.7D-14, r^2= 3.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.560762 1 Ts pz 68 0.401120 1 Ts pz + 62 -0.230544 1 Ts pz 74 0.162129 1 Ts pz + 59 -0.158127 1 Ts pz 65 -0.080286 1 Ts pz + 56 -0.077505 1 Ts pz 53 -0.033332 1 Ts pz + + Vector 9 Occ=1.000000D+00 E=-3.336397D+02 Symmetry=b2 + MO Center= 7.3D-18, 3.0D-14, 3.1D-15, r^2= 3.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.560762 1 Ts py 67 0.401120 1 Ts py + 61 -0.230544 1 Ts py 73 0.162129 1 Ts py + 58 -0.158127 1 Ts py 64 -0.080286 1 Ts py + 55 -0.077505 1 Ts py 52 -0.033332 1 Ts py + + Vector 10 Occ=1.000000D+00 E=-2.615677D+02 Symmetry=a1 + MO Center= 2.7D-17, 5.3D-16, -2.6D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.332253 1 Ts d 2 130 0.257913 1 Ts d 2 + 140 0.221099 1 Ts d 2 133 -0.191843 1 Ts d 0 + 128 -0.148919 1 Ts d 0 125 0.127286 1 Ts d 2 + 138 -0.127663 1 Ts d 0 123 -0.073495 1 Ts d 0 + 145 0.052541 1 Ts d 2 120 0.045153 1 Ts d 2 + + Vector 11 Occ=1.000000D+00 E=-2.615671D+02 Symmetry=b1 + MO Center= -6.8D-15, 1.0D-23, -5.5D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.383661 1 Ts d 1 129 0.297819 1 Ts d 1 + 139 0.255308 1 Ts d 1 124 0.146980 1 Ts d 1 + 144 0.060670 1 Ts d 1 119 0.052139 1 Ts d 1 + + Vector 12 Occ=1.000000D+00 E=-2.615671D+02 Symmetry=a2 + MO Center= 9.6D-18, -7.4D-18, -1.3D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.383661 1 Ts d -2 126 0.297819 1 Ts d -2 + 136 0.255308 1 Ts d -2 121 0.146980 1 Ts d -2 + 141 0.060670 1 Ts d -2 116 0.052139 1 Ts d -2 + + Vector 13 Occ=1.000000D+00 E=-2.615654D+02 Symmetry=b2 + MO Center= -6.4D-16, 6.9D-15, -5.9D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.383662 1 Ts d -1 127 0.297820 1 Ts d -1 + 137 0.255307 1 Ts d -1 122 0.146981 1 Ts d -1 + 142 0.060669 1 Ts d -1 117 0.052139 1 Ts d -1 + + Vector 14 Occ=1.000000D+00 E=-2.615654D+02 Symmetry=a1 + MO Center= 9.9D-17, -4.7D-16, -1.5D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.332254 1 Ts d 0 128 0.257914 1 Ts d 0 + 138 0.221098 1 Ts d 0 135 0.191844 1 Ts d 2 + 130 0.148920 1 Ts d 2 123 0.127286 1 Ts d 0 + 140 0.127662 1 Ts d 2 125 0.073495 1 Ts d 2 + 143 0.052540 1 Ts d 0 118 0.045153 1 Ts d 0 + + Vector 15 Occ=1.000000D+00 E=-1.315484D+02 Symmetry=a1 + MO Center= 2.2D-14, -2.3D-15, 1.3D-14, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.847535 1 Ts s 20 -0.836980 1 Ts s + 18 0.727762 1 Ts s 19 -0.694612 1 Ts s + 15 -0.320102 1 Ts s 14 -0.202364 1 Ts s + 21 -0.122184 1 Ts s 13 -0.043002 1 Ts s + 11 0.037074 1 Ts s 10 0.030315 1 Ts s + + Vector 16 Occ=1.000000D+00 E=-9.419015D+01 Symmetry=b1 + MO Center= -1.7D-14, 1.2D-14, -1.7D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.747590 1 Ts px 69 -0.477389 1 Ts px + 66 -0.380033 1 Ts px 72 0.364622 1 Ts px + 78 0.163894 1 Ts px 60 0.130728 1 Ts px + 57 0.090291 1 Ts px 54 0.043734 1 Ts px + + Vector 17 Occ=1.000000D+00 E=-9.418549D+01 Symmetry=a1 + MO Center= -2.0D-24, 2.8D-16, 6.5D-16, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.747599 1 Ts pz 71 -0.477398 1 Ts pz + 68 -0.380039 1 Ts pz 74 0.364645 1 Ts pz + 80 0.163868 1 Ts pz 62 0.130730 1 Ts pz + 59 0.090292 1 Ts pz 56 0.043735 1 Ts pz + + Vector 18 Occ=1.000000D+00 E=-9.418549D+01 Symmetry=b2 + MO Center= 5.3D-24, 2.3D-15, 7.4D-15, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.747599 1 Ts py 70 -0.477398 1 Ts py + 67 -0.380039 1 Ts py 73 0.364645 1 Ts py + 79 0.163868 1 Ts py 61 0.130730 1 Ts py + 58 0.090292 1 Ts py 55 0.043735 1 Ts py + + Vector 19 Occ=1.000000D+00 E=-6.733747D+01 Symmetry=a1 + MO Center= -8.4D-15, 2.3D-16, -2.4D-15, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 0.402260 1 Ts d 2 145 0.392659 1 Ts d 2 + 148 -0.232263 1 Ts d 0 143 -0.226719 1 Ts d 0 + 135 -0.186538 1 Ts d 2 130 -0.165336 1 Ts d 2 + 155 0.118058 1 Ts d 2 133 0.107706 1 Ts d 0 + 128 0.095464 1 Ts d 0 125 -0.081506 1 Ts d 2 + + Vector 20 Occ=1.000000D+00 E=-6.733632D+01 Symmetry=b1 + MO Center= -2.4D-17, -3.1D-26, 3.8D-14, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 0.464498 1 Ts d 1 144 0.453418 1 Ts d 1 + 134 -0.215400 1 Ts d 1 129 -0.190918 1 Ts d 1 + 154 0.136320 1 Ts d 1 124 -0.094117 1 Ts d 1 + 139 0.044603 1 Ts d 1 119 -0.032845 1 Ts d 1 + + Vector 21 Occ=1.000000D+00 E=-6.733632D+01 Symmetry=a2 + MO Center= 2.0D-18, -1.1D-14, -1.8D-14, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.464498 1 Ts d -2 141 0.453418 1 Ts d -2 + 131 -0.215400 1 Ts d -2 126 -0.190918 1 Ts d -2 + 151 0.136320 1 Ts d -2 121 -0.094117 1 Ts d -2 + 136 0.044603 1 Ts d -2 116 -0.032845 1 Ts d -2 + + Vector 22 Occ=1.000000D+00 E=-6.733284D+01 Symmetry=b2 + MO Center= 3.3D-14, -1.2D-13, -2.6D-14, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.464494 1 Ts d -1 142 0.453435 1 Ts d -1 + 132 -0.215401 1 Ts d -1 127 -0.190922 1 Ts d -1 + 152 0.136306 1 Ts d -1 122 -0.094119 1 Ts d -1 + 137 0.044604 1 Ts d -1 117 -0.032845 1 Ts d -1 + + Vector 23 Occ=1.000000D+00 E=-6.733284D+01 Symmetry=a1 + MO Center= -3.4D-15, -3.2D-15, -3.3D-14, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.402256 1 Ts d 0 143 0.392679 1 Ts d 0 + 150 0.232260 1 Ts d 2 145 0.226730 1 Ts d 2 + 133 -0.186539 1 Ts d 0 128 -0.165340 1 Ts d 0 + 153 0.118042 1 Ts d 0 135 -0.107707 1 Ts d 2 + 130 -0.095466 1 Ts d 2 123 -0.081507 1 Ts d 0 + + Vector 24 Occ=1.000000D+00 E=-4.488607D+01 Symmetry=b1 + MO Center= 2.5D-17, 2.0D-16, 6.9D-15, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 215 0.301927 1 Ts f 3 222 0.301589 1 Ts f 3 + 213 -0.233908 1 Ts f 1 220 -0.233646 1 Ts f 1 + 208 0.171332 1 Ts f 3 206 -0.132733 1 Ts f 1 + 229 0.132494 1 Ts f 3 227 -0.102645 1 Ts f 1 + 201 0.057884 1 Ts f 3 199 -0.044844 1 Ts f 1 + + Vector 25 Occ=1.000000D+00 E=-4.488556D+01 Symmetry=a1 + MO Center= 2.2D-17, 9.2D-16, 1.4D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 0.301941 1 Ts f 2 221 0.301602 1 Ts f 2 + 212 -0.233892 1 Ts f 0 219 -0.233629 1 Ts f 0 + 207 0.171340 1 Ts f 2 205 -0.132724 1 Ts f 0 + 228 0.132498 1 Ts f 2 226 -0.102636 1 Ts f 0 + 200 0.057887 1 Ts f 2 198 -0.044841 1 Ts f 0 + + Vector 26 Occ=1.000000D+00 E=-4.488556D+01 Symmetry=b2 + MO Center= 3.6D-17, 1.7D-15, 1.8D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 209 0.369805 1 Ts f -3 216 0.369389 1 Ts f -3 + 202 0.209849 1 Ts f -3 223 0.162278 1 Ts f -3 + 211 -0.095491 1 Ts f -1 218 -0.095383 1 Ts f -1 + 195 0.070897 1 Ts f -3 204 -0.054187 1 Ts f -1 + 225 -0.041903 1 Ts f -1 + + Vector 27 Occ=1.000000D+00 E=-4.488402D+01 Symmetry=b1 + MO Center= 3.1D-15, 9.5D-25, -3.1D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 0.301932 1 Ts f 1 220 0.301589 1 Ts f 1 + 215 0.233911 1 Ts f 3 222 0.233646 1 Ts f 3 + 206 0.171334 1 Ts f 1 208 0.132735 1 Ts f 3 + 227 0.132486 1 Ts f 1 229 0.102639 1 Ts f 3 + 199 0.057885 1 Ts f 1 201 0.044845 1 Ts f 3 + + Vector 28 Occ=1.000000D+00 E=-4.488402D+01 Symmetry=a2 + MO Center= -3.3D-14, 1.0D-21, -2.7D-13, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 210 0.381939 1 Ts f -2 217 0.381505 1 Ts f -2 + 203 0.216735 1 Ts f -2 224 0.167593 1 Ts f -2 + 196 0.073224 1 Ts f -2 + + Vector 29 Occ=1.000000D+00 E=-4.488144D+01 Symmetry=b2 + MO Center= 3.7D-20, 3.4D-15, 3.6D-15, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.369816 1 Ts f -1 218 0.369389 1 Ts f -1 + 204 0.209856 1 Ts f -1 225 0.162258 1 Ts f -1 + 209 0.095493 1 Ts f -3 216 0.095383 1 Ts f -3 + 197 0.070900 1 Ts f -1 202 0.054189 1 Ts f -3 + 223 0.041898 1 Ts f -3 + + Vector 30 Occ=1.000000D+00 E=-4.488144D+01 Symmetry=a1 + MO Center= 3.2D-24, 7.6D-15, 1.1D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 212 0.301950 1 Ts f 0 219 0.301602 1 Ts f 0 + 214 0.233899 1 Ts f 2 221 0.233629 1 Ts f 2 + 205 0.171345 1 Ts f 0 207 0.132728 1 Ts f 2 + 226 0.132482 1 Ts f 0 228 0.102624 1 Ts f 2 + 198 0.057889 1 Ts f 0 200 0.044842 1 Ts f 2 + + Vector 31 Occ=1.000000D+00 E=-3.604213D+01 Symmetry=a1 + MO Center= -2.8D-13, 7.7D-15, 7.2D-14, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.271886 1 Ts s 19 0.960061 1 Ts s + 22 -0.916484 1 Ts s 21 -0.867294 1 Ts s + 17 -0.597967 1 Ts s 18 -0.577253 1 Ts s + 15 0.191676 1 Ts s 14 0.117479 1 Ts s + 23 -0.071176 1 Ts s 13 0.025352 1 Ts s + + Vector 32 Occ=1.000000D+00 E=-2.335622D+01 Symmetry=b1 + MO Center= 2.8D-13, -9.4D-17, 4.5D-14, r^2= 7.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.762376 1 Ts px 81 -0.765878 1 Ts px + 78 -0.534034 1 Ts px 72 0.420069 1 Ts px + 69 -0.300212 1 Ts px 66 -0.240275 1 Ts px + 84 -0.086766 1 Ts px 60 0.072417 1 Ts px + 57 0.049923 1 Ts px + + Vector 33 Occ=1.000000D+00 E=-2.334704D+01 Symmetry=a1 + MO Center= 2.8D-16, 9.8D-14, 6.5D-13, r^2= 7.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.762487 1 Ts pz 83 -0.765852 1 Ts pz + 80 -0.534280 1 Ts pz 74 0.420125 1 Ts pz + 71 -0.300235 1 Ts pz 68 -0.240304 1 Ts pz + 86 -0.086611 1 Ts pz 62 0.072423 1 Ts pz + 59 0.049928 1 Ts pz + + Vector 34 Occ=1.000000D+00 E=-2.334704D+01 Symmetry=b2 + MO Center= -2.2D-14, 3.3D-14, -1.8D-14, r^2= 7.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.762487 1 Ts py 82 -0.765852 1 Ts py + 79 -0.534280 1 Ts py 73 0.420125 1 Ts py + 70 -0.300235 1 Ts py 67 -0.240304 1 Ts py + 85 -0.086611 1 Ts py 61 0.072423 1 Ts py + 58 0.049928 1 Ts py + + Vector 35 Occ=1.000000D+00 E=-1.351373D+01 Symmetry=a1 + MO Center= -1.8D-13, 6.4D-14, -1.7D-13, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 0.522281 1 Ts d 2 155 0.330952 1 Ts d 2 + 145 -0.313259 1 Ts d 2 158 -0.301557 1 Ts d 0 + 150 -0.225524 1 Ts d 2 153 -0.191086 1 Ts d 0 + 165 0.184871 1 Ts d 2 143 0.180871 1 Ts d 0 + 148 0.130214 1 Ts d 0 163 -0.106742 1 Ts d 0 + + Vector 36 Occ=1.000000D+00 E=-1.351124D+01 Symmetry=b1 + MO Center= -3.2D-16, -1.4D-24, -9.9D-16, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.603105 1 Ts d 1 154 0.382209 1 Ts d 1 + 144 -0.361742 1 Ts d 1 149 -0.260430 1 Ts d 1 + 164 0.213423 1 Ts d 1 134 0.110454 1 Ts d 1 + 129 0.103719 1 Ts d 1 139 -0.066335 1 Ts d 1 + 124 0.050983 1 Ts d 1 + + Vector 37 Occ=1.000000D+00 E=-1.351124D+01 Symmetry=a2 + MO Center= 2.2D-14, -2.9D-16, 3.8D-13, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.603105 1 Ts d -2 151 0.382209 1 Ts d -2 + 141 -0.361742 1 Ts d -2 146 -0.260430 1 Ts d -2 + 161 0.213423 1 Ts d -2 131 0.110454 1 Ts d -2 + 126 0.103719 1 Ts d -2 136 -0.066335 1 Ts d -2 + 121 0.050983 1 Ts d -2 + + Vector 38 Occ=1.000000D+00 E=-1.350377D+01 Symmetry=b2 + MO Center= 4.6D-13, -3.1D-14, -1.3D-12, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 0.603156 1 Ts d -1 152 0.382364 1 Ts d -1 + 142 -0.361790 1 Ts d -1 147 -0.260469 1 Ts d -1 + 162 0.213272 1 Ts d -1 132 0.110469 1 Ts d -1 + 127 0.103731 1 Ts d -1 137 -0.066355 1 Ts d -1 + 122 0.050990 1 Ts d -1 + + Vector 39 Occ=1.000000D+00 E=-1.350377D+01 Symmetry=a1 + MO Center= -5.0D-15, -2.4D-13, -5.1D-13, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 158 0.522341 1 Ts d 0 153 0.331132 1 Ts d 0 + 143 -0.313314 1 Ts d 0 160 0.301592 1 Ts d 2 + 148 -0.225570 1 Ts d 0 155 0.191191 1 Ts d 2 + 163 0.184697 1 Ts d 0 145 -0.180903 1 Ts d 2 + 150 -0.130241 1 Ts d 2 165 0.106641 1 Ts d 2 + + Vector 40 Occ=1.000000D+00 E=-7.546863D+00 Symmetry=a1 + MO Center= 3.8D-14, -5.4D-13, -1.2D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.165977 1 Ts s 21 1.103524 1 Ts s + 23 -1.070027 1 Ts s 20 -0.953613 1 Ts s + 24 -0.657282 1 Ts s 19 -0.627477 1 Ts s + 17 0.334121 1 Ts s 18 0.327464 1 Ts s + 15 -0.100294 1 Ts s 14 -0.061589 1 Ts s + + Vector 41 Occ=1.000000D+00 E=-5.107324D+00 Symmetry=b1 + MO Center= 1.8D-13, 5.0D-18, -3.7D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 236 0.399061 1 Ts f 3 234 -0.309145 1 Ts f 1 + 243 0.283429 1 Ts f 3 241 -0.219568 1 Ts f 1 + 229 0.192719 1 Ts f 3 215 -0.150393 1 Ts f 3 + 227 -0.149296 1 Ts f 1 213 0.116506 1 Ts f 1 + 208 -0.090510 1 Ts f 3 222 -0.084271 1 Ts f 3 + + Vector 42 Occ=1.000000D+00 E=-5.105971D+00 Symmetry=a1 + MO Center= -8.9D-16, 5.1D-15, -1.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.399094 1 Ts f 2 233 -0.309145 1 Ts f 0 + 242 0.283426 1 Ts f 2 240 -0.219547 1 Ts f 0 + 228 0.192746 1 Ts f 2 214 -0.150405 1 Ts f 2 + 226 -0.149304 1 Ts f 0 212 0.116506 1 Ts f 0 + 207 -0.090518 1 Ts f 2 221 -0.084277 1 Ts f 2 + + Vector 43 Occ=1.000000D+00 E=-5.105971D+00 Symmetry=b2 + MO Center= -3.6D-15, -1.1D-13, -6.2D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 0.488792 1 Ts f -3 237 0.347127 1 Ts f -3 + 223 0.236066 1 Ts f -3 209 -0.184209 1 Ts f -3 + 232 -0.126212 1 Ts f -1 202 -0.110862 1 Ts f -3 + 216 -0.103219 1 Ts f -3 239 -0.089633 1 Ts f -1 + 244 0.071985 1 Ts f -3 225 -0.060955 1 Ts f -1 + + Vector 44 Occ=1.000000D+00 E=-5.101920D+00 Symmetry=a2 + MO Center= -4.9D-13, 4.4D-22, -7.6D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 231 0.504899 1 Ts f -2 238 0.358463 1 Ts f -2 + 224 0.243886 1 Ts f -2 210 -0.190279 1 Ts f -2 + 203 -0.114518 1 Ts f -2 217 -0.106617 1 Ts f -2 + 245 0.074181 1 Ts f -2 196 -0.038949 1 Ts f -2 + + Vector 45 Occ=1.000000D+00 E=-5.101920D+00 Symmetry=b1 + MO Center= 5.1D-15, 5.6D-25, -3.8D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 0.399141 1 Ts f 1 236 0.309208 1 Ts f 3 + 241 0.283378 1 Ts f 1 243 0.219528 1 Ts f 3 + 227 0.192800 1 Ts f 1 213 -0.150423 1 Ts f 1 + 229 0.149359 1 Ts f 3 215 -0.116530 1 Ts f 3 + 206 -0.090531 1 Ts f 1 220 -0.084285 1 Ts f 1 + + Vector 46 Occ=1.000000D+00 E=-5.095190D+00 Symmetry=b2 + MO Center= 2.1D-19, -2.9D-14, 1.3D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.488978 1 Ts f -1 239 0.346995 1 Ts f -1 + 225 0.236259 1 Ts f -1 211 -0.184278 1 Ts f -1 + 230 0.126261 1 Ts f -3 204 -0.110911 1 Ts f -1 + 218 -0.103250 1 Ts f -1 237 0.089599 1 Ts f -3 + 246 0.071569 1 Ts f -1 223 0.061005 1 Ts f -3 + + Vector 47 Occ=1.000000D+00 E=-5.095190D+00 Symmetry=a1 + MO Center= 1.4D-18, 3.6D-14, -2.2D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 0.399246 1 Ts f 0 235 0.309263 1 Ts f 2 + 240 0.283318 1 Ts f 0 242 0.219463 1 Ts f 2 + 226 0.192903 1 Ts f 0 212 -0.150461 1 Ts f 0 + 228 0.149426 1 Ts f 2 214 -0.116550 1 Ts f 2 + 205 -0.090558 1 Ts f 0 219 -0.084302 1 Ts f 0 + + Vector 48 Occ=1.000000D+00 E=-3.888890D+00 Symmetry=b1 + MO Center= -6.9D-14, 1.9D-14, 3.0D-13, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -0.696321 1 Ts px 81 0.640633 1 Ts px + 87 -0.624884 1 Ts px 78 0.511406 1 Ts px + 75 -0.437928 1 Ts px 72 -0.239732 1 Ts px + 69 0.148622 1 Ts px 66 0.119695 1 Ts px + 60 -0.034707 1 Ts px 90 -0.033416 1 Ts px + + Vector 49 Occ=1.000000D+00 E=-3.868785D+00 Symmetry=a1 + MO Center= -1.1D-13, -6.2D-14, 1.1D-12, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.699281 1 Ts pz 83 0.641875 1 Ts pz + 89 -0.623622 1 Ts pz 80 0.511993 1 Ts pz + 77 -0.438307 1 Ts pz 74 -0.240127 1 Ts pz + 71 0.148828 1 Ts pz 68 0.119818 1 Ts pz + 62 -0.034748 1 Ts pz 92 -0.032190 1 Ts pz + + Vector 50 Occ=1.000000D+00 E=-3.868784D+00 Symmetry=b2 + MO Center= 8.0D-13, -2.4D-12, 5.9D-13, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -0.699281 1 Ts py 82 0.641875 1 Ts py + 88 -0.623621 1 Ts py 79 0.511993 1 Ts py + 76 -0.438307 1 Ts py 73 -0.240127 1 Ts py + 70 0.148828 1 Ts py 67 0.119818 1 Ts py + 61 -0.034748 1 Ts py 91 -0.032190 1 Ts py + + Vector 51 Occ=1.000000D+00 E=-1.149084D+00 Symmetry=a1 + MO Center= -4.7D-13, -1.8D-12, -4.5D-13, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.494148 1 Ts d 2 175 0.365736 1 Ts d 2 + 160 -0.291848 1 Ts d 2 168 -0.285305 1 Ts d 0 + 173 -0.211163 1 Ts d 0 155 -0.201519 1 Ts d 2 + 158 0.168504 1 Ts d 0 145 0.135929 1 Ts d 2 + 153 0.116350 1 Ts d 0 165 0.114504 1 Ts d 2 + + Vector 52 Occ=1.000000D+00 E=-1.140932D+00 Symmetry=b1 + MO Center= 1.1D-12, -6.3D-15, -2.0D-11, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.574434 1 Ts d 1 174 0.421989 1 Ts d 1 + 159 -0.338559 1 Ts d 1 154 -0.233941 1 Ts d 1 + 144 0.157713 1 Ts d 1 164 0.132885 1 Ts d 1 + 149 0.098737 1 Ts d 1 179 0.072082 1 Ts d 1 + 134 -0.043522 1 Ts d 1 129 -0.041597 1 Ts d 1 + + Vector 53 Occ=1.000000D+00 E=-1.140932D+00 Symmetry=a2 + MO Center= -8.1D-13, 6.0D-14, -2.0D-15, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.574434 1 Ts d -2 171 0.421989 1 Ts d -2 + 156 -0.338559 1 Ts d -2 151 -0.233941 1 Ts d -2 + 141 0.157713 1 Ts d -2 161 0.132886 1 Ts d -2 + 146 0.098737 1 Ts d -2 176 0.072082 1 Ts d -2 + 131 -0.043522 1 Ts d -2 126 -0.041597 1 Ts d -2 + + Vector 54 Occ=1.000000D+00 E=-1.121198D+00 Symmetry=b2 + MO Center= -3.8D-15, -3.8D-12, -6.6D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.578005 1 Ts d -1 172 0.418709 1 Ts d -1 + 157 -0.339410 1 Ts d -1 152 -0.234806 1 Ts d -1 + 142 0.158152 1 Ts d -1 162 0.133425 1 Ts d -1 + 147 0.099036 1 Ts d -1 177 0.071170 1 Ts d -1 + 132 -0.043645 1 Ts d -1 127 -0.041711 1 Ts d -1 + + Vector 55 Occ=1.000000D+00 E=-1.121198D+00 Symmetry=a1 + MO Center= 3.6D-14, -8.6D-14, -1.3D-12, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.500564 1 Ts d 0 173 0.362610 1 Ts d 0 + 158 -0.293935 1 Ts d 0 170 0.289008 1 Ts d 2 + 175 0.209359 1 Ts d 2 153 -0.203346 1 Ts d 0 + 160 -0.169708 1 Ts d 2 143 0.136962 1 Ts d 0 + 155 -0.117405 1 Ts d 2 163 0.115549 1 Ts d 0 + + Vector 56 Occ=1.000000D+00 E=-9.057328D-01 Symmetry=a1 + MO Center= -1.5D-12, 7.0D-12, -5.4D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -1.025788 1 Ts s 23 0.938033 1 Ts s + 22 -0.667673 1 Ts s 24 0.625500 1 Ts s + 21 -0.530435 1 Ts s 26 -0.431796 1 Ts s + 20 0.419928 1 Ts s 19 0.280646 1 Ts s + 18 -0.141604 1 Ts s 17 -0.138956 1 Ts s + + Vector 57 Occ=1.000000D+00 E=-2.687384D-01 Symmetry=b1 + MO Center= 2.1D-12, -1.7D-13, -4.0D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.646902 1 Ts px 93 0.574237 1 Ts px + 84 -0.362233 1 Ts px 87 -0.314814 1 Ts px + 81 0.236721 1 Ts px 78 0.186789 1 Ts px + 75 -0.147538 1 Ts px 72 -0.080911 1 Ts px + 69 0.048846 1 Ts px 66 0.039320 1 Ts px + + Vector 58 Occ=1.000000D+00 E=-2.349295D-01 Symmetry=a1 + MO Center= -5.4D-13, 4.0D-12, 1.2D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.615988 1 Ts pz 95 0.597534 1 Ts pz + 86 -0.363043 1 Ts pz 89 -0.298332 1 Ts pz + 83 0.235613 1 Ts pz 80 0.182398 1 Ts pz + 77 -0.144402 1 Ts pz 74 -0.079977 1 Ts pz + 71 0.048203 1 Ts pz 68 0.038608 1 Ts pz + + Vector 59 Occ=1.000000D+00 E=-2.349290D-01 Symmetry=b2 + MO Center= -1.1D-15, 1.7D-12, 1.3D-12, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.616013 1 Ts py 94 0.597514 1 Ts py + 85 -0.363047 1 Ts py 88 -0.298341 1 Ts py + 82 0.235616 1 Ts py 79 0.182402 1 Ts py + 76 -0.144404 1 Ts py 73 -0.079978 1 Ts py + 70 0.048203 1 Ts py 67 0.038609 1 Ts py + + Vector 60 Occ=0.000000D+00 E= 2.269421D-01 Symmetry=a1 + MO Center= -6.1D-12, -2.3D-12, 2.2D-11, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.878619 1 Ts s 26 -2.022572 1 Ts s + 24 -1.395017 1 Ts s 21 0.601765 1 Ts s + 180 -0.515474 1 Ts d 2 20 -0.421266 1 Ts s + 178 0.297605 1 Ts d 0 175 0.208661 1 Ts d 2 + 173 -0.120469 1 Ts d 0 17 0.113748 1 Ts s + + Vector 61 Occ=0.000000D+00 E= 2.660905D-01 Symmetry=b1 + MO Center= 4.8D-12, -1.3D-10, 1.7D-09, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 1.621977 1 Ts px 93 -1.294586 1 Ts px + 87 -0.570299 1 Ts px 84 -0.277234 1 Ts px + 78 0.228522 1 Ts px 81 0.186346 1 Ts px + 75 -0.168530 1 Ts px 72 -0.074494 1 Ts px + 69 0.046307 1 Ts px 66 0.041769 1 Ts px + + Vector 62 Occ=0.000000D+00 E= 2.689238D-01 Symmetry=b1 + MO Center= -7.3D-13, 1.4D-18, -1.7D-09, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 1.225943 1 Ts d 1 174 -0.486352 1 Ts d 1 + 159 0.196045 1 Ts d 1 164 -0.162299 1 Ts d 1 + 169 -0.141819 1 Ts d 1 154 0.075570 1 Ts d 1 + 144 -0.073804 1 Ts d 1 149 -0.026747 1 Ts d 1 + + Vector 63 Occ=0.000000D+00 E= 2.689242D-01 Symmetry=a2 + MO Center= 2.7D-14, 1.2D-10, 1.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 1.225943 1 Ts d -2 171 -0.486351 1 Ts d -2 + 156 0.196045 1 Ts d -2 161 -0.162299 1 Ts d -2 + 166 -0.141820 1 Ts d -2 151 0.075571 1 Ts d -2 + 141 -0.073804 1 Ts d -2 146 -0.026747 1 Ts d -2 + + Vector 64 Occ=0.000000D+00 E= 2.727600D-01 Symmetry=a1 + MO Center= 1.0D-12, -3.3D-12, -1.7D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.579413 1 Ts s 26 -1.122563 1 Ts s + 180 0.927474 1 Ts d 2 24 -0.773457 1 Ts s + 178 -0.535504 1 Ts d 0 175 -0.364624 1 Ts d 2 + 21 0.328150 1 Ts s 20 -0.228441 1 Ts s + 173 0.210526 1 Ts d 0 160 0.149794 1 Ts d 2 + + Vector 65 Occ=0.000000D+00 E= 2.895226D-01 Symmetry=a1 + MO Center= 2.6D-13, 1.5D-13, -8.7D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.633105 1 Ts pz 95 -1.284385 1 Ts pz + 89 -0.575321 1 Ts pz 86 -0.282385 1 Ts pz + 80 0.232223 1 Ts pz 83 0.188928 1 Ts pz + 77 -0.171142 1 Ts pz 74 -0.075570 1 Ts pz + 71 0.046976 1 Ts pz 68 0.042398 1 Ts pz + + Vector 66 Occ=0.000000D+00 E= 2.895234D-01 Symmetry=b2 + MO Center= -1.6D-14, 9.0D-12, 5.7D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 1.633096 1 Ts py 94 -1.284394 1 Ts py + 88 -0.575316 1 Ts py 85 -0.282380 1 Ts py + 79 0.232220 1 Ts py 82 0.188924 1 Ts py + 76 -0.171140 1 Ts py 73 -0.075569 1 Ts py + 70 0.046975 1 Ts py 67 0.042398 1 Ts py + + Vector 67 Occ=0.000000D+00 E= 2.916343D-01 Symmetry=a1 + MO Center= 1.1D-14, -6.6D-12, 1.0D-09, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 1.063052 1 Ts d 0 180 0.613774 1 Ts d 2 + 173 -0.423553 1 Ts d 0 175 -0.244546 1 Ts d 2 + 158 0.170135 1 Ts d 0 163 -0.142438 1 Ts d 0 + 168 -0.118121 1 Ts d 0 160 0.098231 1 Ts d 2 + 165 -0.082239 1 Ts d 2 170 -0.068200 1 Ts d 2 + + Vector 68 Occ=0.000000D+00 E= 2.916343D-01 Symmetry=b2 + MO Center= 1.5D-14, -1.1D-13, -5.8D-11, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 177 1.227517 1 Ts d -1 172 -0.489080 1 Ts d -1 + 157 0.196457 1 Ts d -1 162 -0.164475 1 Ts d -1 + 167 -0.136396 1 Ts d -1 152 0.074206 1 Ts d -1 + 142 -0.073565 1 Ts d -1 147 -0.026069 1 Ts d -1 + + Vector 69 Occ=0.000000D+00 E= 1.468614D+00 Symmetry=b1 + MO Center= -8.9D-13, 7.9D-14, -6.4D-14, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 250 0.878518 1 Ts f 3 248 -0.680546 1 Ts f 1 + 243 -0.197332 1 Ts f 3 229 -0.155708 1 Ts f 3 + 241 0.152863 1 Ts f 1 236 -0.135860 1 Ts f 3 + 227 0.120619 1 Ts f 1 234 0.105244 1 Ts f 1 + 215 0.065205 1 Ts f 3 222 0.050893 1 Ts f 3 + + Vector 70 Occ=0.000000D+00 E= 1.471750D+00 Symmetry=a1 + MO Center= 3.2D-13, 2.2D-14, -5.5D-13, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 249 0.878454 1 Ts f 2 247 -0.680459 1 Ts f 0 + 242 -0.197119 1 Ts f 2 228 -0.155698 1 Ts f 2 + 240 0.152691 1 Ts f 0 235 -0.135967 1 Ts f 2 + 226 0.120605 1 Ts f 0 233 0.105322 1 Ts f 0 + 214 0.065221 1 Ts f 2 221 0.050879 1 Ts f 2 + + Vector 71 Occ=0.000000D+00 E= 1.471751D+00 Symmetry=b2 + MO Center= -1.7D-13, -5.5D-14, -2.0D-15, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 244 1.075886 1 Ts f -3 246 -0.277803 1 Ts f -1 + 237 -0.241422 1 Ts f -3 223 -0.190691 1 Ts f -3 + 230 -0.166526 1 Ts f -3 209 0.079879 1 Ts f -3 + 216 0.062314 1 Ts f -3 239 0.062337 1 Ts f -1 + 202 0.056615 1 Ts f -3 225 0.049238 1 Ts f -1 + + Vector 72 Occ=0.000000D+00 E= 1.481160D+00 Symmetry=a2 + MO Center= -5.4D-15, 6.7D-15, 2.1D-13, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 245 1.110847 1 Ts f -2 238 -0.248514 1 Ts f -2 + 224 -0.196894 1 Ts f -2 231 -0.172384 1 Ts f -2 + 210 0.082552 1 Ts f -2 217 0.064297 1 Ts f -2 + 203 0.058481 1 Ts f -2 + + Vector 73 Occ=0.000000D+00 E= 1.481160D+00 Symmetry=b1 + MO Center= -4.7D-14, -7.6D-14, 2.1D-11, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 248 0.878177 1 Ts f 1 250 0.680283 1 Ts f 3 + 241 -0.196462 1 Ts f 1 227 -0.155654 1 Ts f 1 + 243 -0.152190 1 Ts f 3 234 -0.136278 1 Ts f 1 + 229 -0.120578 1 Ts f 3 236 -0.105568 1 Ts f 3 + 213 0.065261 1 Ts f 1 220 0.050830 1 Ts f 1 + + Vector 74 Occ=0.000000D+00 E= 1.496868D+00 Symmetry=a1 + MO Center= -1.2D-17, -1.1D-12, -6.9D-13, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 0.877713 1 Ts f 0 249 0.679885 1 Ts f 2 + 240 -0.195358 1 Ts f 0 226 -0.155578 1 Ts f 0 + 242 -0.151326 1 Ts f 2 233 -0.136803 1 Ts f 0 + 228 -0.120512 1 Ts f 2 235 -0.105969 1 Ts f 2 + 212 0.065330 1 Ts f 0 214 0.050605 1 Ts f 2 + + Vector 75 Occ=0.000000D+00 E= 1.496868D+00 Symmetry=b2 + MO Center= 1.1D-18, 2.9D-13, -1.8D-13, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 246 1.074979 1 Ts f -1 244 0.277568 1 Ts f -3 + 239 -0.239265 1 Ts f -1 225 -0.190544 1 Ts f -1 + 232 -0.167549 1 Ts f -1 211 0.080012 1 Ts f -1 + 218 0.062152 1 Ts f -1 237 -0.061780 1 Ts f -3 + 204 0.056636 1 Ts f -1 223 -0.049200 1 Ts f -3 + + Vector 76 Occ=0.000000D+00 E= 1.972849D+00 Symmetry=a1 + MO Center= 1.3D-12, 2.6D-13, -6.7D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 1.994281 1 Ts d 2 170 -1.677878 1 Ts d 2 + 173 -1.151418 1 Ts d 0 168 0.968739 1 Ts d 0 + 180 -0.827987 1 Ts d 2 178 0.478047 1 Ts d 0 + 155 0.334841 1 Ts d 2 165 0.291868 1 Ts d 2 + 153 -0.193324 1 Ts d 0 163 -0.168513 1 Ts d 0 + + Vector 77 Occ=0.000000D+00 E= 1.980517D+00 Symmetry=b1 + MO Center= -3.5D-13, -8.0D-17, -3.3D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 2.302575 1 Ts d 1 169 -1.936488 1 Ts d 1 + 179 -0.955269 1 Ts d 1 154 0.386542 1 Ts d 1 + 164 0.336094 1 Ts d 1 149 -0.168795 1 Ts d 1 + 144 -0.100663 1 Ts d 1 139 -0.046482 1 Ts d 1 + 134 0.046159 1 Ts d 1 129 0.033590 1 Ts d 1 + + Vector 78 Occ=0.000000D+00 E= 1.980518D+00 Symmetry=a2 + MO Center= 1.7D-13, 6.0D-12, -1.2D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 2.302575 1 Ts d -2 166 -1.936488 1 Ts d -2 + 176 -0.955269 1 Ts d -2 151 0.386542 1 Ts d -2 + 161 0.336094 1 Ts d -2 146 -0.168795 1 Ts d -2 + 141 -0.100663 1 Ts d -2 136 -0.046482 1 Ts d -2 + 131 0.046159 1 Ts d -2 126 0.033590 1 Ts d -2 + + Vector 79 Occ=0.000000D+00 E= 2.003916D+00 Symmetry=b2 + MO Center= 3.8D-15, 8.4D-13, -5.9D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 2.301692 1 Ts d -1 167 -1.933097 1 Ts d -1 + 177 -0.953275 1 Ts d -1 152 0.386042 1 Ts d -1 + 162 0.333399 1 Ts d -1 147 -0.168459 1 Ts d -1 + 142 -0.100733 1 Ts d -1 137 -0.046412 1 Ts d -1 + 132 0.046110 1 Ts d -1 127 0.033578 1 Ts d -1 + + Vector 80 Occ=0.000000D+00 E= 2.003916D+00 Symmetry=a1 + MO Center= -4.5D-15, -7.0D-13, -2.3D-12, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 1.993315 1 Ts d 0 168 -1.674104 1 Ts d 0 + 175 1.150861 1 Ts d 2 170 -0.966561 1 Ts d 2 + 178 -0.825557 1 Ts d 0 180 -0.476644 1 Ts d 2 + 153 0.334321 1 Ts d 0 163 0.288731 1 Ts d 0 + 155 0.193023 1 Ts d 2 165 0.166702 1 Ts d 2 + + Vector 81 Occ=0.000000D+00 E= 3.385766D+00 Symmetry=b1 + MO Center= 1.7D-13, 8.9D-15, 1.1D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 3.758547 1 Ts px 87 -3.361279 1 Ts px + 81 -1.727937 1 Ts px 90 1.472900 1 Ts px + 93 -0.459782 1 Ts px 72 0.360049 1 Ts px + 69 -0.190657 1 Ts px 75 0.174457 1 Ts px + 66 -0.088881 1 Ts px 78 -0.058255 1 Ts px + + Vector 82 Occ=0.000000D+00 E= 3.412762D+00 Symmetry=a1 + MO Center= 1.7D-16, 4.4D-15, 1.1D-12, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 3.755956 1 Ts pz 89 -3.361548 1 Ts pz + 83 -1.724600 1 Ts pz 92 1.473822 1 Ts pz + 95 -0.458730 1 Ts pz 74 0.359533 1 Ts pz + 71 -0.190394 1 Ts pz 77 0.175050 1 Ts pz + 68 -0.088880 1 Ts pz 80 -0.060014 1 Ts pz + + Vector 83 Occ=0.000000D+00 E= 3.412763D+00 Symmetry=b2 + MO Center= 3.1D-16, -9.9D-13, -1.3D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 3.755956 1 Ts py 88 -3.361548 1 Ts py + 82 -1.724600 1 Ts py 91 1.473821 1 Ts py + 94 -0.458730 1 Ts py 73 0.359533 1 Ts py + 70 -0.190394 1 Ts py 76 0.175050 1 Ts py + 67 -0.088880 1 Ts py 79 -0.060014 1 Ts py + + Vector 84 Occ=0.000000D+00 E= 3.791209D+00 Symmetry=a1 + MO Center= -2.1D-14, 8.3D-13, -3.4D-12, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 10.119846 1 Ts s 24 -9.040812 1 Ts s + 22 -5.384644 1 Ts s 25 3.878233 1 Ts s + 21 1.563730 1 Ts s 19 1.437283 1 Ts s + 26 -1.262015 1 Ts s 20 -0.705414 1 Ts s + 18 -0.700885 1 Ts s 15 0.127327 1 Ts s + + Vector 85 Occ=0.000000D+00 E= 8.014971D+00 Symmetry=a1 + MO Center= -3.6D-14, -2.2D-13, 1.5D-12, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 3.534399 1 Ts d 2 170 -3.023312 1 Ts d 2 + 163 -2.040654 1 Ts d 0 160 -1.883664 1 Ts d 2 + 168 1.745568 1 Ts d 0 175 1.432744 1 Ts d 2 + 158 1.087570 1 Ts d 0 173 -0.827223 1 Ts d 0 + 145 0.392058 1 Ts d 2 180 -0.389703 1 Ts d 2 + + Vector 86 Occ=0.000000D+00 E= 8.020613D+00 Symmetry=b1 + MO Center= 1.4D-15, -5.2D-15, 2.1D-13, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 4.080906 1 Ts d 1 169 -3.491359 1 Ts d 1 + 159 -2.174522 1 Ts d 1 174 1.654721 1 Ts d 1 + 144 0.452625 1 Ts d 1 179 -0.449988 1 Ts d 1 + 154 0.242897 1 Ts d 1 149 -0.225506 1 Ts d 1 + 129 -0.080459 1 Ts d 1 134 -0.034954 1 Ts d 1 + + Vector 87 Occ=0.000000D+00 E= 8.020614D+00 Symmetry=a2 + MO Center= 1.2D-13, -1.3D-14, 1.6D-13, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 4.080906 1 Ts d -2 166 -3.491359 1 Ts d -2 + 156 -2.174522 1 Ts d -2 171 1.654721 1 Ts d -2 + 141 0.452625 1 Ts d -2 176 -0.449988 1 Ts d -2 + 151 0.242897 1 Ts d -2 146 -0.225506 1 Ts d -2 + 126 -0.080459 1 Ts d -2 131 -0.034954 1 Ts d -2 + + Vector 88 Occ=0.000000D+00 E= 8.037715D+00 Symmetry=b2 + MO Center= 1.2D-13, 1.6D-13, 3.8D-13, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 4.079980 1 Ts d -1 167 -3.492361 1 Ts d -1 + 157 -2.172806 1 Ts d -1 172 1.655811 1 Ts d -1 + 142 0.452351 1 Ts d -1 177 -0.450047 1 Ts d -1 + 152 0.242014 1 Ts d -1 147 -0.225156 1 Ts d -1 + 127 -0.080421 1 Ts d -1 132 -0.034969 1 Ts d -1 + + Vector 89 Occ=0.000000D+00 E= 8.037715D+00 Symmetry=a1 + MO Center= -3.4D-14, -1.3D-14, 3.8D-12, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 3.533338 1 Ts d 0 168 -3.024449 1 Ts d 0 + 165 2.040041 1 Ts d 2 158 -1.881689 1 Ts d 0 + 170 -1.746224 1 Ts d 2 173 1.433963 1 Ts d 0 + 160 -1.086430 1 Ts d 2 175 0.827926 1 Ts d 2 + 143 0.391744 1 Ts d 0 178 -0.389749 1 Ts d 0 + + Vector 90 Occ=0.000000D+00 E= 8.641021D+00 Symmetry=b1 + MO Center= -4.5D-13, 1.3D-14, -1.5D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 243 1.559379 1 Ts f 3 241 -1.207979 1 Ts f 1 + 236 -0.937720 1 Ts f 3 250 -0.777131 1 Ts f 3 + 234 0.726408 1 Ts f 1 248 0.602007 1 Ts f 1 + 215 0.171782 1 Ts f 3 213 -0.133072 1 Ts f 1 + 208 0.070731 1 Ts f 3 229 -0.059569 1 Ts f 3 + + Vector 91 Occ=0.000000D+00 E= 8.643291D+00 Symmetry=a1 + MO Center= -2.1D-15, 6.0D-15, -1.0D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 242 1.559405 1 Ts f 2 240 -1.207932 1 Ts f 0 + 235 -0.937649 1 Ts f 2 249 -0.777246 1 Ts f 2 + 233 0.726313 1 Ts f 0 247 0.602063 1 Ts f 0 + 214 0.171774 1 Ts f 2 212 -0.133058 1 Ts f 0 + 207 0.070731 1 Ts f 2 228 -0.059603 1 Ts f 2 + + Vector 92 Occ=0.000000D+00 E= 8.643291D+00 Symmetry=b2 + MO Center= -1.2D-13, 2.5D-13, 6.9D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 1.909882 1 Ts f -3 230 -1.148386 1 Ts f -3 + 244 -0.951932 1 Ts f -3 239 -0.493148 1 Ts f -1 + 232 0.296523 1 Ts f -1 246 0.245797 1 Ts f -1 + 209 0.210380 1 Ts f -3 202 0.086627 1 Ts f -3 + 223 -0.072999 1 Ts f -3 211 -0.054322 1 Ts f -1 + + Vector 93 Occ=0.000000D+00 E= 8.650105D+00 Symmetry=a2 + MO Center= -9.4D-14, 4.8D-15, -2.5D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 238 1.972499 1 Ts f -2 231 -1.185708 1 Ts f -2 + 245 -0.983529 1 Ts f -2 210 0.217236 1 Ts f -2 + 203 0.089462 1 Ts f -2 224 -0.075518 1 Ts f -2 + 217 -0.055703 1 Ts f -2 196 0.040428 1 Ts f -2 + + Vector 94 Occ=0.000000D+00 E= 8.650105D+00 Symmetry=b1 + MO Center= 3.8D-14, -1.3D-15, -2.4D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 241 1.559355 1 Ts f 1 243 1.207960 1 Ts f 3 + 234 -0.937359 1 Ts f 1 248 -0.777527 1 Ts f 1 + 236 -0.726129 1 Ts f 3 250 -0.602314 1 Ts f 3 + 213 0.171735 1 Ts f 1 215 0.133036 1 Ts f 3 + 206 0.070724 1 Ts f 1 227 -0.059701 1 Ts f 1 + + Vector 95 Occ=0.000000D+00 E= 8.661476D+00 Symmetry=b2 + MO Center= -7.2D-20, 3.6D-15, -1.2D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 1.909819 1 Ts f -1 232 -1.147501 1 Ts f -1 + 246 -0.952900 1 Ts f -1 237 0.493131 1 Ts f -3 + 230 -0.296294 1 Ts f -3 244 -0.246047 1 Ts f -3 + 211 0.210266 1 Ts f -1 204 0.086611 1 Ts f -1 + 225 -0.073320 1 Ts f -1 209 0.054292 1 Ts f -3 + + Vector 96 Occ=0.000000D+00 E= 8.661476D+00 Symmetry=a1 + MO Center= -3.0D-19, -1.8D-13, -1.4D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 240 1.559354 1 Ts f 0 242 1.207892 1 Ts f 2 + 233 -0.936926 1 Ts f 0 247 -0.778036 1 Ts f 0 + 235 -0.725753 1 Ts f 2 249 -0.602675 1 Ts f 2 + 212 0.171681 1 Ts f 0 214 0.132986 1 Ts f 2 + 205 0.070717 1 Ts f 0 226 -0.059865 1 Ts f 0 + + Vector 97 Occ=0.000000D+00 E= 2.049332D+01 Symmetry=b1 + MO Center= 3.1D-14, -3.1D-15, 1.5D-15, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -6.926038 1 Ts px 78 6.725470 1 Ts px + 84 4.282912 1 Ts px 75 -3.036316 1 Ts px + 87 -1.964341 1 Ts px 90 0.560027 1 Ts px + 66 0.402396 1 Ts px 72 0.295471 1 Ts px + 93 -0.160512 1 Ts px 63 -0.060126 1 Ts px + + Vector 98 Occ=0.000000D+00 E= 2.050811D+01 Symmetry=a1 + MO Center= 1.2D-14, 5.6D-15, 4.9D-12, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -6.926449 1 Ts pz 80 6.724919 1 Ts pz + 86 4.284181 1 Ts pz 77 -3.035615 1 Ts pz + 89 -1.965366 1 Ts pz 92 0.560304 1 Ts pz + 68 0.402311 1 Ts pz 74 0.295175 1 Ts pz + 95 -0.160509 1 Ts pz 65 -0.060103 1 Ts pz + + Vector 99 Occ=0.000000D+00 E= 2.050811D+01 Symmetry=b2 + MO Center= -7.6D-16, 4.6D-15, 6.4D-14, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -6.926449 1 Ts py 79 6.724919 1 Ts py + 85 4.284181 1 Ts py 76 -3.035615 1 Ts py + 88 -1.965366 1 Ts py 91 0.560304 1 Ts py + 67 0.402311 1 Ts py 73 0.295175 1 Ts py + 94 -0.160509 1 Ts py 64 -0.060103 1 Ts py + + Vector 100 Occ=0.000000D+00 E= 2.101190D+01 Symmetry=a1 + MO Center= -1.3D-14, -8.2D-16, -4.4D-12, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 20.963313 1 Ts s 22 -20.601347 1 Ts s + 23 12.961246 1 Ts s 20 -11.112487 1 Ts s + 24 -6.766121 1 Ts s 19 3.847531 1 Ts s + 17 1.835647 1 Ts s 18 -1.809187 1 Ts s + 25 1.807122 1 Ts s 16 -0.602520 1 Ts s + + Vector 101 Occ=0.000000D+00 E= 2.684099D+01 Symmetry=a1 + MO Center= -6.4D-14, -2.1D-14, -3.5D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 5.351201 1 Ts d 2 155 -4.362186 1 Ts d 2 + 165 -3.851015 1 Ts d 2 158 -3.089663 1 Ts d 0 + 153 2.518628 1 Ts d 0 163 2.223489 1 Ts d 0 + 170 1.903362 1 Ts d 2 150 1.589802 1 Ts d 2 + 168 -1.098958 1 Ts d 0 148 -0.917916 1 Ts d 0 + + Vector 102 Occ=0.000000D+00 E= 2.684446D+01 Symmetry=b1 + MO Center= -1.2D-14, -9.2D-18, 1.3D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 6.179187 1 Ts d 1 154 -5.036952 1 Ts d 1 + 164 -4.447083 1 Ts d 1 169 2.198070 1 Ts d 1 + 149 1.835632 1 Ts d 1 174 -0.818873 1 Ts d 1 + 139 0.435766 1 Ts d 1 134 -0.253046 1 Ts d 1 + 179 0.211476 1 Ts d 1 144 -0.206288 1 Ts d 1 + + Vector 103 Occ=0.000000D+00 E= 2.684446D+01 Symmetry=a2 + MO Center= 4.6D-15, -5.3D-15, 2.2D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 6.179187 1 Ts d -2 151 -5.036952 1 Ts d -2 + 161 -4.447083 1 Ts d -2 166 2.198070 1 Ts d -2 + 146 1.835632 1 Ts d -2 171 -0.818873 1 Ts d -2 + 136 0.435766 1 Ts d -2 131 -0.253046 1 Ts d -2 + 176 0.211476 1 Ts d -2 141 -0.206288 1 Ts d -2 + + Vector 104 Occ=0.000000D+00 E= 2.685494D+01 Symmetry=b2 + MO Center= -6.9D-16, 1.7D-14, 6.4D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 6.179423 1 Ts d -1 152 -5.036565 1 Ts d -1 + 162 -4.447875 1 Ts d -1 167 2.198782 1 Ts d -1 + 147 1.835229 1 Ts d -1 172 -0.819175 1 Ts d -1 + 137 0.435695 1 Ts d -1 132 -0.253004 1 Ts d -1 + 177 0.211516 1 Ts d -1 142 -0.206138 1 Ts d -1 + + Vector 105 Occ=0.000000D+00 E= 2.685494D+01 Symmetry=a1 + MO Center= 6.4D-16, 4.4D-15, -6.3D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 158 5.351474 1 Ts d 0 153 -4.361742 1 Ts d 0 + 163 -3.851927 1 Ts d 0 160 3.089820 1 Ts d 2 + 155 -2.518371 1 Ts d 2 165 -2.224016 1 Ts d 2 + 168 1.904178 1 Ts d 0 148 1.589336 1 Ts d 0 + 170 1.099430 1 Ts d 2 150 0.917647 1 Ts d 2 + + Vector 106 Occ=0.000000D+00 E= 3.017517D+01 Symmetry=b1 + MO Center= 4.9D-14, -6.9D-18, 2.4D-14, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 236 2.217274 1 Ts f 3 229 -1.851994 1 Ts f 3 + 234 -1.717669 1 Ts f 1 227 1.434695 1 Ts f 1 + 243 -1.282600 1 Ts f 3 241 0.993600 1 Ts f 1 + 222 0.399592 1 Ts f 3 250 0.391186 1 Ts f 3 + 220 -0.309554 1 Ts f 1 248 -0.303043 1 Ts f 1 + + Vector 107 Occ=0.000000D+00 E= 3.017655D+01 Symmetry=a1 + MO Center= 8.9D-16, -7.1D-15, 1.4D-13, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 2.217355 1 Ts f 2 228 -1.852027 1 Ts f 2 + 233 -1.717599 1 Ts f 0 226 1.434611 1 Ts f 0 + 242 -1.282676 1 Ts f 2 240 0.993582 1 Ts f 0 + 221 0.399586 1 Ts f 2 249 0.391222 1 Ts f 2 + 219 -0.309526 1 Ts f 0 247 -0.303047 1 Ts f 0 + + Vector 108 Occ=0.000000D+00 E= 3.017655D+01 Symmetry=b2 + MO Center= 8.4D-17, 2.6D-14, -9.2D-15, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 2.715711 1 Ts f -3 223 -2.268275 1 Ts f -3 + 237 -1.570961 1 Ts f -3 232 -0.701230 1 Ts f -1 + 225 0.585696 1 Ts f -1 216 0.489394 1 Ts f -3 + 244 0.479151 1 Ts f -3 239 0.405641 1 Ts f -1 + 202 0.243727 1 Ts f -3 218 -0.126367 1 Ts f -1 + + Vector 109 Occ=0.000000D+00 E= 3.018071D+01 Symmetry=a2 + MO Center= -8.9D-16, 1.0D-16, -3.0D-14, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 231 2.804846 1 Ts f -2 224 -2.342595 1 Ts f -2 + 238 -1.622635 1 Ts f -2 217 0.505378 1 Ts f -2 + 245 0.494959 1 Ts f -2 203 0.251712 1 Ts f -2 + 210 0.105270 1 Ts f -2 196 0.047004 1 Ts f -2 + + Vector 110 Occ=0.000000D+00 E= 3.018071D+01 Symmetry=b1 + MO Center= -6.7D-16, -3.6D-17, -1.2D-13, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 2.217340 1 Ts f 1 227 -1.851913 1 Ts f 1 + 236 1.717720 1 Ts f 3 229 -1.434633 1 Ts f 3 + 241 -1.282757 1 Ts f 1 243 -0.993721 1 Ts f 3 + 220 0.399521 1 Ts f 1 248 0.391285 1 Ts f 1 + 222 0.309499 1 Ts f 3 250 0.303119 1 Ts f 3 + + Vector 111 Occ=0.000000D+00 E= 3.018765D+01 Symmetry=b2 + MO Center= 9.3D-22, 1.5D-15, -1.3D-13, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 2.715872 1 Ts f -1 225 -2.268076 1 Ts f -1 + 239 -1.571343 1 Ts f -1 230 0.701271 1 Ts f -3 + 223 -0.585645 1 Ts f -3 218 0.489219 1 Ts f -1 + 246 0.479391 1 Ts f -1 237 -0.405740 1 Ts f -3 + 204 0.243703 1 Ts f -1 216 0.126322 1 Ts f -3 + + Vector 112 Occ=0.000000D+00 E= 3.018765D+01 Symmetry=a1 + MO Center= 7.9D-21, -1.1D-14, 1.9D-13, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.217486 1 Ts f 0 226 -1.851865 1 Ts f 0 + 235 1.717701 1 Ts f 2 228 -1.434485 1 Ts f 2 + 240 -1.282988 1 Ts f 0 242 -0.993824 1 Ts f 2 + 219 0.399443 1 Ts f 0 247 0.391418 1 Ts f 0 + 221 0.309415 1 Ts f 2 249 0.303199 1 Ts f 2 + + Vector 113 Occ=0.000000D+00 E= 8.010720D+01 Symmetry=a1 + MO Center= -3.2D-15, 3.1D-14, 5.2D-15, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 6.503861 1 Ts d 2 155 -6.380641 1 Ts d 2 + 160 4.289079 1 Ts d 2 148 -3.755229 1 Ts d 0 + 145 -3.684821 1 Ts d 2 153 3.684083 1 Ts d 0 + 158 -2.476448 1 Ts d 0 165 -2.225208 1 Ts d 2 + 143 2.127559 1 Ts d 0 163 1.284800 1 Ts d 0 + + Vector 114 Occ=0.000000D+00 E= 8.010928D+01 Symmetry=b1 + MO Center= -1.2D-16, -7.8D-18, 8.2D-14, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 7.510132 1 Ts d 1 154 -7.367919 1 Ts d 1 + 159 4.952788 1 Ts d 1 144 -4.254897 1 Ts d 1 + 164 -2.569577 1 Ts d 1 169 1.114327 1 Ts d 1 + 139 0.881556 1 Ts d 1 174 -0.405407 1 Ts d 1 + 129 0.379714 1 Ts d 1 134 -0.282916 1 Ts d 1 + + Vector 115 Occ=0.000000D+00 E= 8.010928D+01 Symmetry=a2 + MO Center= -5.9D-17, 5.4D-17, 4.0D-14, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 7.510132 1 Ts d -2 151 -7.367919 1 Ts d -2 + 156 4.952788 1 Ts d -2 141 -4.254897 1 Ts d -2 + 161 -2.569577 1 Ts d -2 166 1.114327 1 Ts d -2 + 136 0.881556 1 Ts d -2 171 -0.405407 1 Ts d -2 + 126 0.379714 1 Ts d -2 131 -0.282916 1 Ts d -2 + + Vector 116 Occ=0.000000D+00 E= 8.011553D+01 Symmetry=b2 + MO Center= 4.3D-17, -8.9D-16, 2.8D-15, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 7.510134 1 Ts d -1 152 -7.368136 1 Ts d -1 + 157 4.953106 1 Ts d -1 142 -4.254790 1 Ts d -1 + 162 -2.569839 1 Ts d -1 167 1.114481 1 Ts d -1 + 137 0.881494 1 Ts d -1 172 -0.405466 1 Ts d -1 + 127 0.379702 1 Ts d -1 132 -0.282898 1 Ts d -1 + + Vector 117 Occ=0.000000D+00 E= 8.011553D+01 Symmetry=a1 + MO Center= -6.2D-15, -6.2D-14, 5.0D-13, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 6.503870 1 Ts d 0 153 -6.380898 1 Ts d 0 + 158 4.289452 1 Ts d 0 150 3.755234 1 Ts d 2 + 143 -3.684702 1 Ts d 0 155 -3.684232 1 Ts d 2 + 160 2.476663 1 Ts d 2 163 -2.225513 1 Ts d 0 + 145 -2.127490 1 Ts d 2 165 -1.284977 1 Ts d 2 + + Vector 118 Occ=0.000000D+00 E= 8.286957D+01 Symmetry=a1 + MO Center= 2.2D-15, 3.9D-16, 3.2D-13, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 34.950337 1 Ts s 21 -29.083226 1 Ts s + 19 -27.745723 1 Ts s 22 17.810755 1 Ts s + 18 11.588790 1 Ts s 23 -7.458992 1 Ts s + 17 -4.076655 1 Ts s 24 3.381870 1 Ts s + 16 2.404512 1 Ts s 15 -1.329032 1 Ts s + + Vector 119 Occ=0.000000D+00 E= 8.794656D+01 Symmetry=b1 + MO Center= 3.1D-15, 6.5D-18, -3.2D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 229 -2.563634 1 Ts f 3 222 2.515241 1 Ts f 3 + 227 1.986035 1 Ts f 1 220 -1.948545 1 Ts f 1 + 236 1.573589 1 Ts f 3 234 -1.219052 1 Ts f 1 + 215 -0.992956 1 Ts f 3 213 0.769238 1 Ts f 1 + 243 -0.671926 1 Ts f 3 241 0.520538 1 Ts f 1 + + Vector 120 Occ=0.000000D+00 E= 8.794740D+01 Symmetry=a1 + MO Center= -5.5D-19, 1.8D-16, -1.3D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 -2.563738 1 Ts f 2 221 2.515332 1 Ts f 2 + 226 1.985926 1 Ts f 0 219 -1.948430 1 Ts f 0 + 235 1.573661 1 Ts f 2 233 -1.218992 1 Ts f 0 + 214 -0.992987 1 Ts f 2 212 0.769189 1 Ts f 0 + 242 -0.671961 1 Ts f 2 240 0.520515 1 Ts f 0 + + Vector 121 Occ=0.000000D+00 E= 8.794740D+01 Symmetry=b2 + MO Center= 1.0D-17, -2.9D-15, 3.7D-15, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 223 -3.139950 1 Ts f -3 216 3.080664 1 Ts f -3 + 230 1.927349 1 Ts f -3 209 -1.216165 1 Ts f -3 + 237 -0.822987 1 Ts f -3 225 0.810783 1 Ts f -1 + 218 -0.795475 1 Ts f -1 232 -0.497671 1 Ts f -1 + 211 0.314033 1 Ts f -1 244 0.230242 1 Ts f -3 + + Vector 122 Occ=0.000000D+00 E= 8.794993D+01 Symmetry=a2 + MO Center= -1.9D-16, 3.9D-17, -4.3D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 224 -3.242983 1 Ts f -2 217 3.181708 1 Ts f -2 + 231 1.990625 1 Ts f -2 210 -1.256037 1 Ts f -2 + 238 -0.850022 1 Ts f -2 245 0.237812 1 Ts f -2 + 196 -0.187790 1 Ts f -2 203 -0.121549 1 Ts f -2 + + Vector 123 Occ=0.000000D+00 E= 8.794993D+01 Symmetry=b1 + MO Center= -5.4D-16, -1.8D-17, 1.3D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 -2.563681 1 Ts f 1 220 2.515241 1 Ts f 1 + 229 -1.986071 1 Ts f 3 222 1.948545 1 Ts f 3 + 234 1.573652 1 Ts f 1 236 1.219101 1 Ts f 3 + 213 -0.992937 1 Ts f 1 215 -0.769224 1 Ts f 3 + 241 -0.671969 1 Ts f 1 243 -0.520571 1 Ts f 3 + + Vector 124 Occ=0.000000D+00 E= 8.795414D+01 Symmetry=b2 + MO Center= 1.8D-22, 3.7D-15, -1.9D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 225 -3.140055 1 Ts f -1 218 3.080655 1 Ts f -1 + 232 1.927498 1 Ts f -1 211 -1.216115 1 Ts f -1 + 239 -0.823091 1 Ts f -1 223 -0.810811 1 Ts f -3 + 216 0.795473 1 Ts f -3 230 0.497710 1 Ts f -3 + 209 -0.314020 1 Ts f -3 246 0.230288 1 Ts f -1 + + Vector 125 Occ=0.000000D+00 E= 8.795414D+01 Symmetry=a1 + MO Center= 3.5D-21, 1.8D-14, -9.7D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 226 -2.563824 1 Ts f 0 219 2.515324 1 Ts f 0 + 228 -1.985993 1 Ts f 2 221 1.948424 1 Ts f 2 + 233 1.573783 1 Ts f 0 235 1.219086 1 Ts f 2 + 212 -0.992946 1 Ts f 0 214 -0.769157 1 Ts f 2 + 240 -0.672046 1 Ts f 0 242 -0.520581 1 Ts f 2 + + Vector 126 Occ=0.000000D+00 E= 9.007957D+01 Symmetry=b1 + MO Center= 1.5D-16, 1.5D-17, -5.8D-14, r^2= 7.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 9.953197 1 Ts px 78 -8.129088 1 Ts px + 72 -7.719562 1 Ts px 81 4.811128 1 Ts px + 69 2.710231 1 Ts px 84 -2.056289 1 Ts px + 87 0.832039 1 Ts px 63 0.289199 1 Ts px + 60 -0.239022 1 Ts px 90 -0.230898 1 Ts px + + Vector 127 Occ=0.000000D+00 E= 9.008718D+01 Symmetry=a1 + MO Center= -1.9D-17, -3.4D-15, -7.3D-13, r^2= 7.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 9.953308 1 Ts pz 80 -8.129428 1 Ts pz + 74 -7.719491 1 Ts pz 83 4.811500 1 Ts pz + 71 2.710145 1 Ts pz 86 -2.056549 1 Ts pz + 89 0.832177 1 Ts pz 65 0.289187 1 Ts pz + 62 -0.239015 1 Ts pz 92 -0.230933 1 Ts pz + + Vector 128 Occ=0.000000D+00 E= 9.008718D+01 Symmetry=b2 + MO Center= 7.4D-18, 1.1D-17, 1.2D-14, r^2= 7.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 9.953308 1 Ts py 79 -8.129428 1 Ts py + 73 -7.719491 1 Ts py 82 4.811500 1 Ts py + 70 2.710145 1 Ts py 85 -2.056549 1 Ts py + 88 0.832177 1 Ts py 64 0.289187 1 Ts py + 61 -0.239015 1 Ts py 91 -0.230933 1 Ts py + + Vector 129 Occ=0.000000D+00 E= 2.180951D+02 Symmetry=a1 + MO Center= -3.4D-17, 3.3D-17, -3.2D-14, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 7.248983 1 Ts d 2 150 -6.503498 1 Ts d 2 + 140 -5.100923 1 Ts d 2 155 4.303132 1 Ts d 2 + 143 -4.185497 1 Ts d 0 148 3.755060 1 Ts d 0 + 138 2.945226 1 Ts d 0 153 -2.484589 1 Ts d 0 + 160 -2.390126 1 Ts d 2 135 1.678697 1 Ts d 2 + + Vector 130 Occ=0.000000D+00 E= 2.180964D+02 Symmetry=b1 + MO Center= -1.6D-18, -6.9D-19, 4.5D-14, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 8.370564 1 Ts d 1 149 -7.509754 1 Ts d 1 + 139 -5.890137 1 Ts d 1 154 4.968950 1 Ts d 1 + 159 -2.759957 1 Ts d 1 134 1.938421 1 Ts d 1 + 164 1.341329 1 Ts d 1 169 -0.577793 1 Ts d 1 + 124 0.363728 1 Ts d 1 129 -0.218398 1 Ts d 1 + + Vector 131 Occ=0.000000D+00 E= 2.180964D+02 Symmetry=a2 + MO Center= -3.7D-17, -5.6D-17, -3.1D-15, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 8.370564 1 Ts d -2 146 -7.509754 1 Ts d -2 + 136 -5.890137 1 Ts d -2 151 4.968950 1 Ts d -2 + 156 -2.759957 1 Ts d -2 131 1.938421 1 Ts d -2 + 161 1.341329 1 Ts d -2 166 -0.577793 1 Ts d -2 + 121 0.363728 1 Ts d -2 126 -0.218398 1 Ts d -2 + + Vector 132 Occ=0.000000D+00 E= 2.181002D+02 Symmetry=b2 + MO Center= -2.2D-16, 2.1D-16, -2.5D-14, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 8.370599 1 Ts d -1 147 -7.509843 1 Ts d -1 + 137 -5.890122 1 Ts d -1 152 4.969054 1 Ts d -1 + 157 -2.760042 1 Ts d -1 132 1.938401 1 Ts d -1 + 162 1.341386 1 Ts d -1 167 -0.577824 1 Ts d -1 + 122 0.363726 1 Ts d -1 127 -0.218393 1 Ts d -1 + + Vector 133 Occ=0.000000D+00 E= 2.181002D+02 Symmetry=a1 + MO Center= -3.1D-17, 1.5D-17, 8.3D-14, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 7.249024 1 Ts d 0 148 -6.503601 1 Ts d 0 + 138 -5.100906 1 Ts d 0 153 4.303251 1 Ts d 0 + 145 4.185520 1 Ts d 2 150 -3.755119 1 Ts d 2 + 140 -2.945216 1 Ts d 2 155 2.484658 1 Ts d 2 + 158 -2.390225 1 Ts d 0 133 1.678675 1 Ts d 0 + + Vector 134 Occ=0.000000D+00 E= 2.342567D+02 Symmetry=b1 + MO Center= 2.4D-15, 8.8D-17, -3.1D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 215 2.648698 1 Ts f 3 222 -2.517100 1 Ts f 3 + 213 -2.051971 1 Ts f 1 220 1.950021 1 Ts f 1 + 229 1.630057 1 Ts f 3 208 -1.367521 1 Ts f 3 + 227 -1.262820 1 Ts f 1 206 1.059431 1 Ts f 1 + 236 -0.826446 1 Ts f 3 234 0.640255 1 Ts f 1 + + Vector 135 Occ=0.000000D+00 E= 2.342573D+02 Symmetry=a1 + MO Center= 7.2D-20, 4.4D-17, 1.4D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 2.648807 1 Ts f 2 221 -2.517206 1 Ts f 2 + 212 -2.051832 1 Ts f 0 219 1.949891 1 Ts f 0 + 228 1.630128 1 Ts f 2 207 -1.367576 1 Ts f 2 + 226 -1.262738 1 Ts f 0 205 1.059358 1 Ts f 0 + 235 -0.826484 1 Ts f 2 233 0.640215 1 Ts f 0 + + Vector 136 Occ=0.000000D+00 E= 2.342573D+02 Symmetry=b2 + MO Center= -3.0D-17, -2.4D-17, 3.0D-15, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 209 3.244142 1 Ts f -3 216 -3.082964 1 Ts f -3 + 223 1.996509 1 Ts f -3 202 -1.674946 1 Ts f -3 + 230 -1.012241 1 Ts f -3 211 -0.837695 1 Ts f -1 + 218 0.796076 1 Ts f -1 225 -0.515534 1 Ts f -1 + 204 0.432501 1 Ts f -1 237 0.411476 1 Ts f -3 + + Vector 137 Occ=0.000000D+00 E= 2.342589D+02 Symmetry=b1 + MO Center= 2.9D-15, -3.4D-17, -4.3D-15, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 2.648701 1 Ts f 1 220 -2.517115 1 Ts f 1 + 215 2.051973 1 Ts f 3 222 -1.950032 1 Ts f 3 + 227 1.630075 1 Ts f 1 206 -1.367517 1 Ts f 1 + 229 1.262834 1 Ts f 3 208 -1.059428 1 Ts f 3 + 234 -0.826461 1 Ts f 1 236 -0.640267 1 Ts f 3 + + Vector 138 Occ=0.000000D+00 E= 2.342589D+02 Symmetry=a2 + MO Center= 4.8D-16, -9.2D-18, 3.4D-15, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 210 3.350554 1 Ts f -2 217 -3.184100 1 Ts f -2 + 224 2.062012 1 Ts f -2 203 -1.729881 1 Ts f -2 + 231 -1.045456 1 Ts f -2 238 0.424981 1 Ts f -2 + 245 -0.119558 1 Ts f -2 189 -0.102406 1 Ts f -2 + 196 -0.051583 1 Ts f -2 + + Vector 139 Occ=0.000000D+00 E= 2.342615D+02 Symmetry=b2 + MO Center= 1.8D-21, 5.0D-17, 3.6D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 3.244151 1 Ts f -1 218 -3.083001 1 Ts f -1 + 225 1.996554 1 Ts f -1 204 -1.674937 1 Ts f -1 + 232 -1.012276 1 Ts f -1 209 0.837697 1 Ts f -3 + 216 -0.796086 1 Ts f -3 223 0.515546 1 Ts f -3 + 202 -0.432498 1 Ts f -3 239 0.411497 1 Ts f -1 + + Vector 140 Occ=0.000000D+00 E= 2.342615D+02 Symmetry=a1 + MO Center= 2.7D-23, 9.9D-17, -5.1D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 212 2.648814 1 Ts f 0 219 -2.517237 1 Ts f 0 + 214 2.051837 1 Ts f 2 221 -1.949914 1 Ts f 2 + 226 1.630165 1 Ts f 0 205 -1.367568 1 Ts f 0 + 228 1.262766 1 Ts f 2 207 -1.059352 1 Ts f 2 + 233 -0.826513 1 Ts f 0 235 -0.640237 1 Ts f 2 + + Vector 141 Occ=0.000000D+00 E= 2.676587D+02 Symmetry=a1 + MO Center= -4.9D-17, 4.6D-18, -1.3D-13, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 41.045904 1 Ts s 18 -36.112662 1 Ts s + 20 -33.110210 1 Ts s 17 23.316379 1 Ts s + 21 19.340034 1 Ts s 22 -10.125480 1 Ts s + 16 -8.515954 1 Ts s 23 3.895018 1 Ts s + 15 2.951913 1 Ts s 14 -1.755308 1 Ts s + + Vector 142 Occ=0.000000D+00 E= 3.229057D+02 Symmetry=b1 + MO Center= -9.0D-18, 7.7D-18, -1.0D-14, r^2= 2.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -10.059086 1 Ts px 69 9.381861 1 Ts px + 75 7.629765 1 Ts px 66 -5.424324 1 Ts px + 78 -4.466395 1 Ts px 81 2.307721 1 Ts px + 63 1.177182 1 Ts px 84 -0.941428 1 Ts px + 87 0.381109 1 Ts px 57 0.314494 1 Ts px + + Vector 143 Occ=0.000000D+00 E= 3.229099D+02 Symmetry=a1 + MO Center= 5.3D-19, 3.0D-18, 1.0D-13, r^2= 2.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -10.059145 1 Ts pz 71 9.381872 1 Ts pz + 77 7.629853 1 Ts pz 68 -5.424310 1 Ts pz + 80 -4.466481 1 Ts pz 83 2.307785 1 Ts pz + 65 1.177173 1 Ts pz 86 -0.941466 1 Ts pz + 89 0.381128 1 Ts pz 59 0.314493 1 Ts pz + + Vector 144 Occ=0.000000D+00 E= 3.229099D+02 Symmetry=b2 + MO Center= 6.5D-17, -4.1D-19, -1.6D-14, r^2= 2.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -10.059145 1 Ts py 70 9.381872 1 Ts py + 76 7.629853 1 Ts py 67 -5.424310 1 Ts py + 79 -4.466481 1 Ts py 82 2.307785 1 Ts py + 64 1.177173 1 Ts py 85 -0.941466 1 Ts py + 88 0.381128 1 Ts py 58 0.314493 1 Ts py + + Vector 145 Occ=0.000000D+00 E= 5.487734D+02 Symmetry=a1 + MO Center= -5.2D-15, 2.0D-17, -3.3D-15, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 6.752093 1 Ts d 2 145 -5.795429 1 Ts d 2 + 135 -5.528608 1 Ts d 2 150 4.033896 1 Ts d 2 + 138 -3.898633 1 Ts d 0 143 3.346259 1 Ts d 0 + 133 3.192197 1 Ts d 0 155 -2.392175 1 Ts d 2 + 148 -2.329156 1 Ts d 0 130 2.295430 1 Ts d 2 + + Vector 146 Occ=0.000000D+00 E= 5.487743D+02 Symmetry=b1 + MO Center= 1.5D-16, -1.8D-18, 1.5D-14, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 7.796805 1 Ts d 1 144 -6.692127 1 Ts d 1 + 134 -6.384014 1 Ts d 1 149 4.658045 1 Ts d 1 + 154 -2.762309 1 Ts d 1 129 2.650585 1 Ts d 1 + 159 1.489569 1 Ts d 1 164 -0.725456 1 Ts d 1 + 169 0.315523 1 Ts d 1 119 0.274805 1 Ts d 1 + + Vector 147 Occ=0.000000D+00 E= 5.487743D+02 Symmetry=a2 + MO Center= 1.6D-16, 1.4D-15, -5.7D-16, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 7.796806 1 Ts d -2 141 -6.692127 1 Ts d -2 + 131 -6.384014 1 Ts d -2 146 4.658045 1 Ts d -2 + 151 -2.762309 1 Ts d -2 126 2.650585 1 Ts d -2 + 156 1.489569 1 Ts d -2 161 -0.725456 1 Ts d -2 + 166 0.315523 1 Ts d -2 116 0.274805 1 Ts d -2 + + Vector 148 Occ=0.000000D+00 E= 5.487767D+02 Symmetry=b2 + MO Center= -2.6D-18, 1.2D-17, -5.4D-15, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 7.796821 1 Ts d -1 142 -6.692155 1 Ts d -1 + 132 -6.384015 1 Ts d -1 147 4.658076 1 Ts d -1 + 152 -2.762336 1 Ts d -1 127 2.650581 1 Ts d -1 + 157 1.489588 1 Ts d -1 162 -0.725469 1 Ts d -1 + 167 0.315530 1 Ts d -1 117 0.274805 1 Ts d -1 + + Vector 149 Occ=0.000000D+00 E= 5.487767D+02 Symmetry=a1 + MO Center= 4.1D-16, 7.5D-17, 4.7D-15, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.752111 1 Ts d 0 143 -5.795461 1 Ts d 0 + 133 -5.528609 1 Ts d 0 148 4.033932 1 Ts d 0 + 140 3.898644 1 Ts d 2 145 -3.346278 1 Ts d 2 + 135 -3.192198 1 Ts d 2 153 -2.392205 1 Ts d 0 + 150 2.329177 1 Ts d 2 128 2.295425 1 Ts d 0 + + Vector 150 Occ=0.000000D+00 E= 6.009227D+02 Symmetry=b1 + MO Center= 7.3D-18, -4.5D-18, -6.2D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 208 2.289636 1 Ts f 3 215 -2.096234 1 Ts f 3 + 206 -1.773825 1 Ts f 1 213 1.623993 1 Ts f 1 + 222 1.452613 1 Ts f 3 201 -1.428261 1 Ts f 3 + 220 -1.125367 1 Ts f 1 199 1.106501 1 Ts f 1 + 229 -0.838905 1 Ts f 3 227 0.649916 1 Ts f 1 + + Vector 151 Occ=0.000000D+00 E= 6.009231D+02 Symmetry=a1 + MO Center= 1.8D-16, -1.7D-17, 1.3D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 2.289738 1 Ts f 2 214 -2.096328 1 Ts f 2 + 205 -1.773694 1 Ts f 0 212 1.623873 1 Ts f 0 + 221 1.452679 1 Ts f 2 200 -1.428325 1 Ts f 2 + 219 -1.125285 1 Ts f 0 198 1.106419 1 Ts f 0 + 228 -0.838943 1 Ts f 2 226 0.649868 1 Ts f 0 + + Vector 152 Occ=0.000000D+00 E= 6.009231D+02 Symmetry=b2 + MO Center= -2.2D-18, -4.6D-17, 2.5D-17, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 2.804373 1 Ts f -3 209 -2.567493 1 Ts f -3 + 216 1.779179 1 Ts f -3 195 -1.749350 1 Ts f -3 + 223 -1.027501 1 Ts f -3 204 -0.724144 1 Ts f -1 + 211 0.662977 1 Ts f -1 230 0.509544 1 Ts f -3 + 218 -0.459419 1 Ts f -1 197 0.451716 1 Ts f -1 + + Vector 153 Occ=0.000000D+00 E= 6.009241D+02 Symmetry=b1 + MO Center= 1.9D-18, -1.6D-18, -1.6D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 2.289637 1 Ts f 1 213 -2.096238 1 Ts f 1 + 208 1.773826 1 Ts f 3 215 -1.623996 1 Ts f 3 + 220 1.452618 1 Ts f 1 199 -1.428261 1 Ts f 1 + 222 1.125371 1 Ts f 3 201 -1.106501 1 Ts f 3 + 227 -0.838909 1 Ts f 1 229 -0.649919 1 Ts f 3 + + Vector 154 Occ=0.000000D+00 E= 6.009241D+02 Symmetry=a2 + MO Center= -2.4D-18, 6.2D-19, -4.9D-16, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 2.896360 1 Ts f -2 210 -2.651712 1 Ts f -2 + 217 1.837542 1 Ts f -2 196 -1.806730 1 Ts f -2 + 224 -1.061208 1 Ts f -2 231 0.526261 1 Ts f -2 + 238 -0.215773 1 Ts f -2 245 0.061477 1 Ts f -2 + 182 -0.039121 1 Ts f -2 + + Vector 155 Occ=0.000000D+00 E= 6.009259D+02 Symmetry=b2 + MO Center= 2.8D-20, 7.8D-16, 5.8D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 2.804377 1 Ts f -1 211 -2.567502 1 Ts f -1 + 218 1.779190 1 Ts f -1 197 -1.749349 1 Ts f -1 + 225 -1.027511 1 Ts f -1 202 0.724145 1 Ts f -3 + 209 -0.662979 1 Ts f -3 232 0.509552 1 Ts f -1 + 216 0.459422 1 Ts f -3 195 -0.451716 1 Ts f -3 + + Vector 156 Occ=0.000000D+00 E= 6.009259D+02 Symmetry=a1 + MO Center= 3.7D-21, -7.1D-17, -5.6D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 2.289741 1 Ts f 0 212 -2.096336 1 Ts f 0 + 207 1.773696 1 Ts f 2 214 -1.623879 1 Ts f 2 + 219 1.452688 1 Ts f 0 198 -1.428324 1 Ts f 0 + 221 1.125292 1 Ts f 2 200 -1.106418 1 Ts f 2 + 226 -0.838951 1 Ts f 0 228 -0.649875 1 Ts f 2 + + Vector 157 Occ=0.000000D+00 E= 7.473797D+02 Symmetry=a1 + MO Center= -3.1D-19, 1.6D-18, 3.0D-14, r^2= 1.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 41.891403 1 Ts s 18 -38.973975 1 Ts s + 19 30.531435 1 Ts s 16 -29.484716 1 Ts s + 20 -20.726648 1 Ts s 15 12.583939 1 Ts s + 21 10.987148 1 Ts s 22 -5.610348 1 Ts s + 14 -3.654701 1 Ts s 23 2.153996 1 Ts s + + Vector 158 Occ=0.000000D+00 E= 9.852099D+02 Symmetry=b1 + MO Center= 1.2D-18, -3.3D-18, -1.2D-14, r^2= 7.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 8.931871 1 Ts px 69 -8.264612 1 Ts px + 63 -6.313289 1 Ts px 72 6.186673 1 Ts px + 75 -4.022344 1 Ts px 78 2.219050 1 Ts px + 60 2.123882 1 Ts px 81 -1.137627 1 Ts px + 84 0.467400 1 Ts px 54 0.306721 1 Ts px + + Vector 159 Occ=0.000000D+00 E= 9.852125D+02 Symmetry=a1 + MO Center= -9.7D-19, -7.9D-19, -3.2D-14, r^2= 7.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 8.931877 1 Ts pz 71 -8.264627 1 Ts pz + 65 -6.313288 1 Ts pz 74 6.186692 1 Ts pz + 77 -4.022363 1 Ts pz 80 2.219065 1 Ts pz + 62 2.123880 1 Ts pz 83 -1.137638 1 Ts pz + 86 0.467407 1 Ts pz 56 0.306721 1 Ts pz + + Vector 160 Occ=0.000000D+00 E= 9.852125D+02 Symmetry=b2 + MO Center= 1.7D-18, 1.6D-17, -8.4D-16, r^2= 7.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 8.931877 1 Ts py 70 -8.264627 1 Ts py + 64 -6.313288 1 Ts py 73 6.186692 1 Ts py + 76 -4.022363 1 Ts py 79 2.219065 1 Ts py + 61 2.123880 1 Ts py 82 -1.137638 1 Ts py + 85 0.467407 1 Ts py 55 0.306721 1 Ts py + + Vector 161 Occ=0.000000D+00 E= 1.296776D+03 Symmetry=a1 + MO Center= -7.8D-20, -1.1D-18, -2.4D-15, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 5.692695 1 Ts d 2 130 -4.982783 1 Ts d 2 + 140 -4.777468 1 Ts d 2 145 3.446680 1 Ts d 2 + 133 -3.286954 1 Ts d 0 128 2.877052 1 Ts d 0 + 138 2.758503 1 Ts d 0 125 2.400381 1 Ts d 2 + 150 -2.260618 1 Ts d 2 143 -1.990108 1 Ts d 0 + + Vector 162 Occ=0.000000D+00 E= 1.296777D+03 Symmetry=b1 + MO Center= -3.2D-20, 3.0D-30, 4.7D-15, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 6.573498 1 Ts d 1 129 -5.753743 1 Ts d 1 + 139 -5.516663 1 Ts d 1 144 3.979970 1 Ts d 1 + 124 2.771779 1 Ts d 1 149 -2.610393 1 Ts d 1 + 154 1.531810 1 Ts d 1 159 -0.831304 1 Ts d 1 + 164 0.408504 1 Ts d 1 119 -0.219844 1 Ts d 1 + + Vector 163 Occ=0.000000D+00 E= 1.296777D+03 Symmetry=a2 + MO Center= 3.6D-18, -1.6D-18, -1.1D-16, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.573498 1 Ts d -2 126 -5.753743 1 Ts d -2 + 136 -5.516663 1 Ts d -2 141 3.979970 1 Ts d -2 + 121 2.771779 1 Ts d -2 146 -2.610393 1 Ts d -2 + 151 1.531810 1 Ts d -2 156 -0.831304 1 Ts d -2 + 161 0.408504 1 Ts d -2 116 -0.219844 1 Ts d -2 + + Vector 164 Occ=0.000000D+00 E= 1.296779D+03 Symmetry=b2 + MO Center= -2.3D-21, 1.3D-18, 1.5D-15, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 6.573503 1 Ts d -1 127 -5.753744 1 Ts d -1 + 137 -5.516671 1 Ts d -1 142 3.979978 1 Ts d -1 + 122 2.771778 1 Ts d -1 147 -2.610401 1 Ts d -1 + 152 1.531817 1 Ts d -1 157 -0.831309 1 Ts d -1 + 162 0.408507 1 Ts d -1 117 -0.219843 1 Ts d -1 + + Vector 165 Occ=0.000000D+00 E= 1.296779D+03 Symmetry=a1 + MO Center= -1.8D-19, -4.3D-19, 9.2D-16, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 5.692701 1 Ts d 0 128 -4.982785 1 Ts d 0 + 138 -4.777477 1 Ts d 0 143 3.446690 1 Ts d 0 + 135 3.286957 1 Ts d 2 130 -2.877053 1 Ts d 2 + 140 -2.758509 1 Ts d 2 123 2.400380 1 Ts d 0 + 148 -2.260627 1 Ts d 0 145 1.990114 1 Ts d 2 + + Vector 166 Occ=0.000000D+00 E= 1.560298D+03 Symmetry=b1 + MO Center= 5.3D-15, 3.5D-16, -5.6D-16, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 1.645069 1 Ts f 3 208 -1.449468 1 Ts f 3 + 199 -1.274492 1 Ts f 1 194 -1.256784 1 Ts f 3 + 206 1.122953 1 Ts f 1 215 1.072138 1 Ts f 3 + 192 0.973674 1 Ts f 1 213 -0.830623 1 Ts f 1 + 222 -0.701115 1 Ts f 3 220 0.543178 1 Ts f 1 + + Vector 167 Occ=0.000000D+00 E= 1.560298D+03 Symmetry=a1 + MO Center= 3.8D-19, 1.3D-18, -1.6D-16, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 200 1.645152 1 Ts f 2 207 -1.449541 1 Ts f 2 + 198 -1.274385 1 Ts f 0 193 -1.256847 1 Ts f 2 + 205 1.122860 1 Ts f 0 214 1.072192 1 Ts f 2 + 191 0.973593 1 Ts f 0 212 -0.830553 1 Ts f 0 + 221 -0.701151 1 Ts f 2 219 0.543133 1 Ts f 0 + + Vector 168 Occ=0.000000D+00 E= 1.560298D+03 Symmetry=b2 + MO Center= 5.2D-19, 3.4D-18, -9.7D-19, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 2.014913 1 Ts f -3 202 -1.775338 1 Ts f -3 + 188 -1.539334 1 Ts f -3 209 1.313177 1 Ts f -3 + 216 -0.858740 1 Ts f -3 197 -0.520295 1 Ts f -1 + 223 0.495114 1 Ts f -3 204 0.458431 1 Ts f -1 + 190 0.397490 1 Ts f -1 211 -0.339091 1 Ts f -1 + + Vector 169 Occ=0.000000D+00 E= 1.560299D+03 Symmetry=b1 + MO Center= 3.0D-15, -1.4D-15, -7.4D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 1.645069 1 Ts f 1 206 -1.449469 1 Ts f 1 + 201 1.274492 1 Ts f 3 192 -1.256784 1 Ts f 1 + 208 -1.122954 1 Ts f 3 213 1.072139 1 Ts f 1 + 194 -0.973674 1 Ts f 3 215 0.830624 1 Ts f 3 + 220 -0.701116 1 Ts f 1 222 -0.543179 1 Ts f 3 + + Vector 170 Occ=0.000000D+00 E= 1.560299D+03 Symmetry=a2 + MO Center= 2.3D-17, 6.5D-19, 1.0D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 196 2.081006 1 Ts f -2 203 -1.833572 1 Ts f -2 + 189 -1.589826 1 Ts f -2 210 1.356252 1 Ts f -2 + 217 -0.886909 1 Ts f -2 224 0.511355 1 Ts f -2 + 231 -0.256738 1 Ts f -2 238 0.106498 1 Ts f -2 + 245 -0.030582 1 Ts f -2 + + Vector 171 Occ=0.000000D+00 E= 1.560300D+03 Symmetry=b2 + MO Center= 1.1D-20, 1.2D-15, 5.7D-16, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 197 2.014914 1 Ts f -1 204 -1.775340 1 Ts f -1 + 190 -1.539334 1 Ts f -1 211 1.313179 1 Ts f -1 + 218 -0.858742 1 Ts f -1 195 0.520295 1 Ts f -3 + 225 0.495116 1 Ts f -1 202 -0.458432 1 Ts f -3 + 188 -0.397490 1 Ts f -3 209 0.339092 1 Ts f -3 + + Vector 172 Occ=0.000000D+00 E= 1.560300D+03 Symmetry=a1 + MO Center= -3.6D-24, 4.3D-18, 8.6D-18, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 198 1.645153 1 Ts f 0 205 -1.449543 1 Ts f 0 + 200 1.274386 1 Ts f 2 191 -1.256847 1 Ts f 0 + 207 -1.122861 1 Ts f 2 212 1.072194 1 Ts f 0 + 193 -0.973593 1 Ts f 2 214 0.830555 1 Ts f 2 + 219 -0.701152 1 Ts f 0 221 -0.543134 1 Ts f 2 + + Vector 173 Occ=0.000000D+00 E= 1.854512D+03 Symmetry=a1 + MO Center= 7.9D-19, 6.2D-20, -4.4D-15, r^2= 5.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 38.390772 1 Ts s 17 -36.532747 1 Ts s + 15 -29.694661 1 Ts s 18 26.926537 1 Ts s + 19 -18.596928 1 Ts s 14 14.745158 1 Ts s + 20 12.146258 1 Ts s 21 -6.373253 1 Ts s + 13 -4.437086 1 Ts s 22 3.264375 1 Ts s + + Vector 174 Occ=0.000000D+00 E= 2.612124D+03 Symmetry=b1 + MO Center= -4.6D-18, 2.7D-19, -5.8D-15, r^2= 2.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 7.285355 1 Ts px 66 -6.450677 1 Ts px + 60 -6.003276 1 Ts px 69 4.804147 1 Ts px + 72 -3.302149 1 Ts px 57 2.511859 1 Ts px + 75 2.108624 1 Ts px 78 -1.166840 1 Ts px + 81 0.602428 1 Ts px 51 0.265324 1 Ts px + + Vector 175 Occ=0.000000D+00 E= 2.612126D+03 Symmetry=a1 + MO Center= -3.1D-19, -2.0D-19, 1.5D-14, r^2= 2.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 7.285357 1 Ts pz 68 -6.450681 1 Ts pz + 62 -6.003276 1 Ts pz 71 4.804152 1 Ts pz + 74 -3.302153 1 Ts pz 59 2.511858 1 Ts pz + 77 2.108628 1 Ts pz 80 -1.166843 1 Ts pz + 83 0.602430 1 Ts pz 53 0.265324 1 Ts pz + + Vector 176 Occ=0.000000D+00 E= 2.612126D+03 Symmetry=b2 + MO Center= -2.1D-19, -3.1D-18, 1.5D-16, r^2= 2.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 7.285357 1 Ts py 67 -6.450681 1 Ts py + 61 -6.003276 1 Ts py 70 4.804152 1 Ts py + 73 -3.302153 1 Ts py 58 2.511858 1 Ts py + 76 2.108628 1 Ts py 79 -1.166843 1 Ts py + 82 0.602430 1 Ts py 52 0.265324 1 Ts py + + Vector 177 Occ=0.000000D+00 E= 2.931717D+03 Symmetry=a1 + MO Center= -8.3D-17, -3.3D-17, -2.6D-15, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -4.295086 1 Ts d 2 125 3.956348 1 Ts d 2 + 135 3.676903 1 Ts d 2 140 -2.754718 1 Ts d 2 + 128 2.479966 1 Ts d 0 123 -2.284380 1 Ts d 0 + 120 -2.163776 1 Ts d 2 133 -2.123030 1 Ts d 0 + 145 1.926580 1 Ts d 2 138 1.590564 1 Ts d 0 + + Vector 178 Occ=0.000000D+00 E= 2.931717D+03 Symmetry=b1 + MO Center= -1.8D-16, -5.0D-19, 1.1D-14, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -4.959637 1 Ts d 1 124 4.568488 1 Ts d 1 + 134 4.245807 1 Ts d 1 139 -3.180938 1 Ts d 1 + 119 -2.498563 1 Ts d 1 144 2.224668 1 Ts d 1 + 149 -1.460054 1 Ts d 1 154 0.864221 1 Ts d 1 + 159 -0.472969 1 Ts d 1 164 0.233850 1 Ts d 1 + + Vector 179 Occ=0.000000D+00 E= 2.931717D+03 Symmetry=a2 + MO Center= -1.9D-19, 3.8D-19, 8.1D-18, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 -4.959637 1 Ts d -2 121 4.568488 1 Ts d -2 + 131 4.245807 1 Ts d -2 136 -3.180938 1 Ts d -2 + 116 -2.498563 1 Ts d -2 141 2.224668 1 Ts d -2 + 146 -1.460054 1 Ts d -2 151 0.864221 1 Ts d -2 + 156 -0.472969 1 Ts d -2 161 0.233850 1 Ts d -2 + + Vector 180 Occ=0.000000D+00 E= 2.931719D+03 Symmetry=b2 + MO Center= 2.2D-18, 5.8D-19, -2.2D-16, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -4.959638 1 Ts d -1 122 4.568489 1 Ts d -1 + 132 4.245809 1 Ts d -1 137 -3.180941 1 Ts d -1 + 117 -2.498562 1 Ts d -1 142 2.224670 1 Ts d -1 + 147 -1.460056 1 Ts d -1 152 0.864223 1 Ts d -1 + 157 -0.472971 1 Ts d -1 162 0.233850 1 Ts d -1 + + Vector 181 Occ=0.000000D+00 E= 2.931719D+03 Symmetry=a1 + MO Center= 1.8D-19, 5.9D-17, -1.4D-15, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 -4.295087 1 Ts d 0 123 3.956349 1 Ts d 0 + 133 3.676906 1 Ts d 0 138 -2.754721 1 Ts d 0 + 130 -2.479967 1 Ts d 2 125 2.284380 1 Ts d 2 + 118 -2.163776 1 Ts d 0 135 2.123031 1 Ts d 2 + 143 1.926582 1 Ts d 0 140 -1.590565 1 Ts d 2 + + Vector 182 Occ=0.000000D+00 E= 4.161749D+03 Symmetry=a1 + MO Center= 6.5D-20, 4.7D-21, 7.5D-16, r^2= 2.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 31.716916 1 Ts s 16 -29.809002 1 Ts s + 14 -26.585181 1 Ts s 17 24.064541 1 Ts s + 18 -16.550586 1 Ts s 13 15.105229 1 Ts s + 19 11.177863 1 Ts s 20 -7.298598 1 Ts s + 12 -5.054223 1 Ts s 21 3.852227 1 Ts s + + Vector 183 Occ=0.000000D+00 E= 4.427834D+03 Symmetry=b1 + MO Center= -6.9D-19, 2.8D-20, -5.3D-17, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 187 1.001659 1 Ts f 3 194 -0.910676 1 Ts f 3 + 185 -0.776016 1 Ts f 1 201 0.758425 1 Ts f 3 + 192 0.705528 1 Ts f 1 208 -0.595472 1 Ts f 3 + 199 -0.587575 1 Ts f 1 206 0.461330 1 Ts f 1 + 215 0.435375 1 Ts f 3 213 -0.337298 1 Ts f 1 + + Vector 184 Occ=0.000000D+00 E= 4.427834D+03 Symmetry=a1 + MO Center= 2.3D-19, -8.2D-20, -1.5D-16, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 186 1.001708 1 Ts f 2 193 -0.910720 1 Ts f 2 + 184 -0.775953 1 Ts f 0 200 0.758462 1 Ts f 2 + 191 0.705471 1 Ts f 0 207 -0.595501 1 Ts f 2 + 198 -0.587527 1 Ts f 0 205 0.461293 1 Ts f 0 + 214 0.435396 1 Ts f 2 212 -0.337271 1 Ts f 0 + + Vector 185 Occ=0.000000D+00 E= 4.427834D+03 Symmetry=b2 + MO Center= 2.5D-18, -8.2D-18, -9.1D-18, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 1.226850 1 Ts f -3 188 -1.115412 1 Ts f -3 + 195 0.928932 1 Ts f -3 202 -0.729345 1 Ts f -3 + 209 0.533255 1 Ts f -3 216 -0.353600 1 Ts f -3 + 183 -0.316799 1 Ts f -1 190 0.288023 1 Ts f -1 + 197 -0.239870 1 Ts f -1 223 0.207000 1 Ts f -3 + + Vector 186 Occ=0.000000D+00 E= 4.427834D+03 Symmetry=b1 + MO Center= 2.1D-18, -1.0D-18, -1.1D-17, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 1.001659 1 Ts f 1 192 -0.910676 1 Ts f 1 + 187 0.776016 1 Ts f 3 199 0.758425 1 Ts f 1 + 194 -0.705528 1 Ts f 3 206 -0.595472 1 Ts f 1 + 201 0.587575 1 Ts f 3 208 -0.461330 1 Ts f 3 + 213 0.435375 1 Ts f 1 215 0.337299 1 Ts f 3 + + Vector 187 Occ=0.000000D+00 E= 4.427834D+03 Symmetry=a2 + MO Center= -2.2D-18, 4.6D-19, 9.4D-21, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 1.267092 1 Ts f -2 189 -1.151999 1 Ts f -2 + 196 0.959402 1 Ts f -2 203 -0.753268 1 Ts f -2 + 210 0.550747 1 Ts f -2 217 -0.365199 1 Ts f -2 + 224 0.213790 1 Ts f -2 231 -0.108540 1 Ts f -2 + 238 0.045337 1 Ts f -2 + + Vector 188 Occ=0.000000D+00 E= 4.427835D+03 Symmetry=b2 + MO Center= -6.1D-22, -1.1D-16, 8.4D-17, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 1.226850 1 Ts f -1 190 -1.115412 1 Ts f -1 + 197 0.928932 1 Ts f -1 204 -0.729345 1 Ts f -1 + 211 0.533256 1 Ts f -1 218 -0.353601 1 Ts f -1 + 181 0.316799 1 Ts f -3 188 -0.288023 1 Ts f -3 + 195 0.239870 1 Ts f -3 225 0.207000 1 Ts f -1 + + Vector 189 Occ=0.000000D+00 E= 4.427835D+03 Symmetry=a1 + MO Center= 3.7D-25, -6.0D-20, 3.9D-17, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 1.001708 1 Ts f 0 191 -0.910720 1 Ts f 0 + 186 0.775953 1 Ts f 2 198 0.758462 1 Ts f 0 + 193 -0.705471 1 Ts f 2 205 -0.595501 1 Ts f 0 + 200 0.587527 1 Ts f 2 207 -0.461293 1 Ts f 2 + 212 0.435397 1 Ts f 0 214 0.337271 1 Ts f 2 + + Vector 190 Occ=0.000000D+00 E= 6.138165D+03 Symmetry=b1 + MO Center= 2.6D-17, 5.2D-19, -1.4D-15, r^2= 9.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.713354 1 Ts px 57 -5.128722 1 Ts px + 63 -4.844995 1 Ts px 66 3.700901 1 Ts px + 69 -2.642572 1 Ts px 54 2.487770 1 Ts px + 72 1.809710 1 Ts px 75 -1.162979 1 Ts px + 78 0.648383 1 Ts px 81 -0.336410 1 Ts px + + Vector 191 Occ=0.000000D+00 E= 6.138167D+03 Symmetry=a1 + MO Center= 1.2D-20, 1.9D-20, -1.6D-15, r^2= 9.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.713354 1 Ts pz 59 -5.128723 1 Ts pz + 65 -4.844996 1 Ts pz 68 3.700902 1 Ts pz + 71 -2.642573 1 Ts pz 56 2.487770 1 Ts pz + 74 1.809711 1 Ts pz 77 -1.162980 1 Ts pz + 80 0.648384 1 Ts pz 83 -0.336411 1 Ts pz + + Vector 192 Occ=0.000000D+00 E= 6.138167D+03 Symmetry=b2 + MO Center= -3.1D-21, -2.6D-19, 4.6D-16, r^2= 9.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 5.713354 1 Ts py 58 -5.128723 1 Ts py + 64 -4.844996 1 Ts py 67 3.700902 1 Ts py + 70 -2.642573 1 Ts py 55 2.487770 1 Ts py + 73 1.809711 1 Ts py 76 -1.162980 1 Ts py + 79 0.648384 1 Ts py 82 -0.336411 1 Ts py + + Vector 193 Occ=0.000000D+00 E= 6.424211D+03 Symmetry=a1 + MO Center= -8.1D-20, -4.1D-20, -1.8D-15, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -2.932421 1 Ts d 2 120 2.868648 1 Ts d 2 + 130 2.545232 1 Ts d 2 135 -2.030452 1 Ts d 2 + 115 -1.799385 1 Ts d 2 123 1.693149 1 Ts d 0 + 118 -1.656327 1 Ts d 0 140 1.504826 1 Ts d 2 + 128 -1.469590 1 Ts d 0 133 1.172362 1 Ts d 0 + + Vector 194 Occ=0.000000D+00 E= 6.424212D+03 Symmetry=b1 + MO Center= -2.6D-20, -5.8D-30, 6.2D-16, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 -3.386125 1 Ts d 1 119 3.312486 1 Ts d 1 + 129 2.939031 1 Ts d 1 134 -2.344604 1 Ts d 1 + 114 -2.077786 1 Ts d 1 139 1.737653 1 Ts d 1 + 144 -1.224332 1 Ts d 1 149 0.811353 1 Ts d 1 + 154 -0.484080 1 Ts d 1 159 0.266372 1 Ts d 1 + + Vector 195 Occ=0.000000D+00 E= 6.424212D+03 Symmetry=a2 + MO Center= 5.6D-20, 1.3D-18, 2.7D-17, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 -3.386125 1 Ts d -2 116 3.312486 1 Ts d -2 + 126 2.939031 1 Ts d -2 131 -2.344604 1 Ts d -2 + 111 -2.077786 1 Ts d -2 136 1.737653 1 Ts d -2 + 141 -1.224332 1 Ts d -2 146 0.811353 1 Ts d -2 + 151 -0.484080 1 Ts d -2 156 0.266372 1 Ts d -2 + + Vector 196 Occ=0.000000D+00 E= 6.424213D+03 Symmetry=a1 + MO Center= -4.5D-24, 1.0D-19, -2.4D-15, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.932421 1 Ts d 0 118 2.868648 1 Ts d 0 + 128 2.545233 1 Ts d 0 133 -2.030453 1 Ts d 0 + 113 -1.799385 1 Ts d 0 125 -1.693149 1 Ts d 2 + 120 1.656327 1 Ts d 2 138 1.504827 1 Ts d 0 + 130 1.469590 1 Ts d 2 135 -1.172362 1 Ts d 2 + + Vector 197 Occ=0.000000D+00 E= 6.424213D+03 Symmetry=b2 + MO Center= 8.4D-30, -1.5D-20, -2.6D-16, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 122 -3.386126 1 Ts d -1 117 3.312486 1 Ts d -1 + 127 2.939031 1 Ts d -1 132 -2.344605 1 Ts d -1 + 112 -2.077786 1 Ts d -1 137 1.737653 1 Ts d -1 + 142 -1.224333 1 Ts d -1 147 0.811354 1 Ts d -1 + 152 -0.484080 1 Ts d -1 157 0.266372 1 Ts d -1 + + Vector 198 Occ=0.000000D+00 E= 8.488603D+03 Symmetry=a1 + MO Center= -3.8D-20, 2.0D-20, 9.1D-16, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.337339 1 Ts s 15 -23.273936 1 Ts s + 13 -23.025834 1 Ts s 16 19.389919 1 Ts s + 17 -14.994703 1 Ts s 12 14.660612 1 Ts s + 18 10.221554 1 Ts s 19 -6.928436 1 Ts s + 11 -5.300274 1 Ts s 20 4.547934 1 Ts s + + Vector 199 Occ=0.000000D+00 E= 1.304910D+04 Symmetry=b1 + MO Center= 3.6D-19, -3.6D-22, -3.2D-16, r^2= 3.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -4.371986 1 Ts px 54 4.248120 1 Ts px + 60 3.623508 1 Ts px 63 -2.772695 1 Ts px + 51 -2.306056 1 Ts px 66 2.071915 1 Ts px + 69 -1.484548 1 Ts px 72 1.025002 1 Ts px + 75 -0.662829 1 Ts px 78 0.371284 1 Ts px + + Vector 200 Occ=0.000000D+00 E= 1.304910D+04 Symmetry=a1 + MO Center= 1.4D-20, 1.4D-20, 5.2D-15, r^2= 3.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -4.371986 1 Ts pz 56 4.248120 1 Ts pz + 62 3.623509 1 Ts pz 65 -2.772695 1 Ts pz + 53 -2.306056 1 Ts pz 68 2.071916 1 Ts pz + 71 -1.484548 1 Ts pz 74 1.025003 1 Ts pz + 77 -0.662829 1 Ts pz 80 0.371285 1 Ts pz + + Vector 201 Occ=0.000000D+00 E= 1.304910D+04 Symmetry=b2 + MO Center= 4.7D-19, -1.1D-16, 2.0D-16, r^2= 3.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 -4.371986 1 Ts py 55 4.248120 1 Ts py + 61 3.623509 1 Ts py 64 -2.772695 1 Ts py + 52 -2.306056 1 Ts py 67 2.071916 1 Ts py + 70 -1.484548 1 Ts py 73 1.025003 1 Ts py + 76 -0.662829 1 Ts py 79 0.371285 1 Ts py + + Vector 202 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=a1 + MO Center= 3.8D-20, 7.2D-21, -2.6D-16, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 1.925828 1 Ts d 2 120 -1.812901 1 Ts d 2 + 125 1.567750 1 Ts d 2 110 -1.449504 1 Ts d 2 + 130 -1.311344 1 Ts d 2 113 -1.111904 1 Ts d 0 + 118 1.046704 1 Ts d 0 135 1.049630 1 Ts d 2 + 123 -0.905162 1 Ts d 0 108 0.836891 1 Ts d 0 + + Vector 203 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=b1 + MO Center= 3.3D-19, -1.0D-27, 4.0D-17, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.223767 1 Ts d 1 119 -2.093370 1 Ts d 1 + 124 1.810293 1 Ts d 1 109 -1.673752 1 Ts d 1 + 129 -1.514219 1 Ts d 1 134 1.212015 1 Ts d 1 + 139 -0.908537 1 Ts d 1 144 0.646773 1 Ts d 1 + 149 -0.431689 1 Ts d 1 154 0.258793 1 Ts d 1 + + Vector 204 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=a2 + MO Center= -4.6D-20, 6.8D-20, 8.6D-19, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 2.223767 1 Ts d -2 116 -2.093370 1 Ts d -2 + 121 1.810293 1 Ts d -2 106 -1.673752 1 Ts d -2 + 126 -1.514219 1 Ts d -2 131 1.212015 1 Ts d -2 + 136 -0.908537 1 Ts d -2 141 0.646773 1 Ts d -2 + 146 -0.431689 1 Ts d -2 151 0.258793 1 Ts d -2 + + Vector 205 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=b2 + MO Center= -2.9D-27, -3.5D-18, -3.8D-17, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 2.223767 1 Ts d -1 117 -2.093370 1 Ts d -1 + 122 1.810293 1 Ts d -1 107 -1.673752 1 Ts d -1 + 127 -1.514219 1 Ts d -1 132 1.212015 1 Ts d -1 + 137 -0.908537 1 Ts d -1 142 0.646773 1 Ts d -1 + 147 -0.431689 1 Ts d -1 152 0.258793 1 Ts d -1 + + Vector 206 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=a1 + MO Center= -1.4D-25, 3.0D-20, -8.0D-16, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 1.925828 1 Ts d 0 118 -1.812901 1 Ts d 0 + 123 1.567750 1 Ts d 0 108 -1.449504 1 Ts d 0 + 128 -1.311345 1 Ts d 0 115 1.111904 1 Ts d 2 + 120 -1.046704 1 Ts d 2 133 1.049630 1 Ts d 0 + 125 0.905163 1 Ts d 2 110 -0.836891 1 Ts d 2 + + Vector 207 Occ=0.000000D+00 E= 1.589242D+04 Symmetry=a1 + MO Center= 2.8D-21, 2.5D-22, -1.3D-15, r^2= 4.2D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -20.653452 1 Ts s 12 20.077550 1 Ts s + 14 18.136944 1 Ts s 15 -15.170829 1 Ts s + 11 -13.688942 1 Ts s 16 12.288506 1 Ts s + 17 -9.478847 1 Ts s 18 6.492602 1 Ts s + 10 5.228759 1 Ts s 19 -4.428839 1 Ts s + + Vector 208 Occ=0.000000D+00 E= 2.563655D+04 Symmetry=b1 + MO Center= -3.4D-19, -1.7D-20, -1.8D-16, r^2= 1.4D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.538127 1 Ts px 54 -3.362247 1 Ts px + 57 2.673249 1 Ts px 48 -2.107437 1 Ts px + 60 -2.052325 1 Ts px 63 1.555166 1 Ts px + 66 -1.170465 1 Ts px 69 0.845452 1 Ts px + 72 -0.587377 1 Ts px 75 0.381229 1 Ts px + + Vector 209 Occ=0.000000D+00 E= 2.563655D+04 Symmetry=a1 + MO Center= -6.0D-21, -5.0D-21, -9.0D-16, r^2= 1.4D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.538127 1 Ts pz 56 -3.362247 1 Ts pz + 59 2.673249 1 Ts pz 50 -2.107437 1 Ts pz + 62 -2.052325 1 Ts pz 65 1.555166 1 Ts pz + 68 -1.170465 1 Ts pz 71 0.845452 1 Ts pz + 74 -0.587377 1 Ts pz 77 0.381229 1 Ts pz + + Vector 210 Occ=0.000000D+00 E= 2.563655D+04 Symmetry=b2 + MO Center= -8.5D-21, -5.7D-19, 7.7D-17, r^2= 1.4D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.538127 1 Ts py 55 -3.362247 1 Ts py + 58 2.673249 1 Ts py 49 -2.107437 1 Ts py + 61 -2.052325 1 Ts py 64 1.555166 1 Ts py + 67 -1.170465 1 Ts py 70 0.845452 1 Ts py + 73 -0.587377 1 Ts py 76 0.381229 1 Ts py + + Vector 211 Occ=0.000000D+00 E= 2.772235D+04 Symmetry=a1 + MO Center= -1.9D-20, -3.0D-22, 4.3D-16, r^2= 1.9D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 17.644705 1 Ts s 12 -17.385830 1 Ts s + 13 14.639824 1 Ts s 10 -12.673431 1 Ts s + 14 -11.882313 1 Ts s 15 9.742836 1 Ts s + 16 -7.896853 1 Ts s 17 6.125141 1 Ts s + 9 5.006094 1 Ts s 18 -4.218052 1 Ts s + + Vector 212 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=a1 + MO Center= 1.2D-20, 3.3D-21, -3.5D-17, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.190428 1 Ts d 2 105 1.174262 1 Ts d 2 + 115 0.990575 1 Ts d 2 120 -0.833558 1 Ts d 2 + 125 0.714316 1 Ts d 2 108 0.687319 1 Ts d 0 + 103 -0.677985 1 Ts d 0 130 -0.605258 1 Ts d 2 + 113 -0.571930 1 Ts d 0 135 0.490868 1 Ts d 2 + + Vector 213 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=b1 + MO Center= -1.1D-19, 1.3D-30, -1.2D-17, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 -1.374600 1 Ts d 1 104 1.355933 1 Ts d 1 + 114 1.143828 1 Ts d 1 119 -0.962519 1 Ts d 1 + 124 0.824828 1 Ts d 1 129 -0.698898 1 Ts d 1 + 134 0.566811 1 Ts d 1 139 -0.428963 1 Ts d 1 + 144 0.307316 1 Ts d 1 149 -0.205914 1 Ts d 1 + + Vector 214 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=a2 + MO Center= -3.7D-19, 2.5D-19, 2.8D-19, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 -1.374600 1 Ts d -2 101 1.355933 1 Ts d -2 + 111 1.143828 1 Ts d -2 116 -0.962519 1 Ts d -2 + 121 0.824828 1 Ts d -2 126 -0.698898 1 Ts d -2 + 131 0.566811 1 Ts d -2 136 -0.428963 1 Ts d -2 + 141 0.307316 1 Ts d -2 146 -0.205914 1 Ts d -2 + + Vector 215 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=a1 + MO Center= 2.9D-25, 7.6D-21, -8.0D-17, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 -1.190428 1 Ts d 0 103 1.174262 1 Ts d 0 + 113 0.990575 1 Ts d 0 118 -0.833558 1 Ts d 0 + 123 0.714316 1 Ts d 0 110 -0.687319 1 Ts d 2 + 105 0.677985 1 Ts d 2 128 -0.605258 1 Ts d 0 + 115 0.571930 1 Ts d 2 133 0.490868 1 Ts d 0 + + Vector 216 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=b2 + MO Center= -8.7D-30, 1.1D-19, 9.9D-19, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.374600 1 Ts d -1 102 1.355933 1 Ts d -1 + 112 1.143828 1 Ts d -1 117 -0.962519 1 Ts d -1 + 122 0.824828 1 Ts d -1 127 -0.698898 1 Ts d -1 + 132 0.566811 1 Ts d -1 137 -0.428963 1 Ts d -1 + 142 0.307316 1 Ts d -1 147 -0.205914 1 Ts d -1 + + Vector 217 Occ=0.000000D+00 E= 4.602163D+04 Symmetry=a1 + MO Center= 1.9D-20, 3.2D-22, 1.1D-15, r^2= 9.0D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.626005 1 Ts s 11 -14.874112 1 Ts s + 12 12.187242 1 Ts s 9 -11.589223 1 Ts s + 13 -9.593148 1 Ts s 14 7.672914 1 Ts s + 15 -6.309452 1 Ts s 16 5.145394 1 Ts s + 8 4.600185 1 Ts s 17 -4.012194 1 Ts s + + Vector 218 Occ=0.000000D+00 E= 4.758463D+04 Symmetry=b1 + MO Center= 6.9D-20, 7.8D-19, -1.2D-16, r^2= 5.1D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.012959 1 Ts px 51 -2.643612 1 Ts px + 54 1.986301 1 Ts px 45 -1.939389 1 Ts px + 57 -1.487360 1 Ts px 60 1.139097 1 Ts px + 63 -0.870814 1 Ts px 66 0.660719 1 Ts px + 69 -0.479783 1 Ts px 72 0.334466 1 Ts px + + Vector 219 Occ=0.000000D+00 E= 4.758463D+04 Symmetry=a1 + MO Center= -4.5D-21, -4.7D-21, -9.4D-16, r^2= 5.1D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.012959 1 Ts pz 53 -2.643612 1 Ts pz + 56 1.986301 1 Ts pz 47 -1.939389 1 Ts pz + 59 -1.487360 1 Ts pz 62 1.139097 1 Ts pz + 65 -0.870814 1 Ts pz 68 0.660719 1 Ts pz + 71 -0.479783 1 Ts pz 74 0.334466 1 Ts pz + + Vector 220 Occ=0.000000D+00 E= 4.758463D+04 Symmetry=b2 + MO Center= -8.0D-21, 1.2D-19, 4.7D-17, r^2= 5.1D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 3.012959 1 Ts py 52 -2.643612 1 Ts py + 55 1.986301 1 Ts py 46 -1.939389 1 Ts py + 58 -1.487360 1 Ts py 61 1.139097 1 Ts py + 64 -0.870814 1 Ts py 67 0.660719 1 Ts py + 70 -0.479783 1 Ts py 73 0.334466 1 Ts py + + Vector 221 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=a1 + MO Center= -1.1D-20, 1.5D-21, -1.7D-18, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.988755 1 Ts d 2 105 -0.635594 1 Ts d 2 + 98 -0.570852 1 Ts d 0 110 0.437664 1 Ts d 2 + 103 0.366956 1 Ts d 0 115 -0.344822 1 Ts d 2 + 120 0.293808 1 Ts d 2 125 -0.256215 1 Ts d 2 + 108 -0.252683 1 Ts d 0 130 0.219810 1 Ts d 2 + + Vector 222 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=b1 + MO Center= 4.3D-20, 8.2D-28, -9.0D-18, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.141713 1 Ts d 1 104 -0.733919 1 Ts d 1 + 109 0.505370 1 Ts d 1 114 -0.398165 1 Ts d 1 + 119 0.339259 1 Ts d 1 124 -0.295851 1 Ts d 1 + 129 0.253814 1 Ts d 1 134 -0.207455 1 Ts d 1 + 139 0.157751 1 Ts d 1 144 -0.113345 1 Ts d 1 + + Vector 223 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=a2 + MO Center= -2.2D-20, -5.2D-19, 1.3D-19, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.141713 1 Ts d -2 101 -0.733919 1 Ts d -2 + 106 0.505370 1 Ts d -2 111 -0.398165 1 Ts d -2 + 116 0.339259 1 Ts d -2 121 -0.295851 1 Ts d -2 + 126 0.253814 1 Ts d -2 131 -0.207455 1 Ts d -2 + 136 0.157751 1 Ts d -2 141 -0.113345 1 Ts d -2 + + Vector 224 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=b2 + MO Center= 4.2D-28, -1.3D-20, -7.0D-20, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.141713 1 Ts d -1 102 -0.733919 1 Ts d -1 + 107 0.505370 1 Ts d -1 112 -0.398165 1 Ts d -1 + 117 0.339259 1 Ts d -1 122 -0.295851 1 Ts d -1 + 127 0.253814 1 Ts d -1 132 -0.207455 1 Ts d -1 + 137 0.157751 1 Ts d -1 142 -0.113345 1 Ts d -1 + + Vector 225 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=a1 + MO Center= 2.8D-26, 9.8D-23, -6.1D-18, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.988755 1 Ts d 0 103 -0.635594 1 Ts d 0 + 100 0.570852 1 Ts d 2 108 0.437664 1 Ts d 0 + 105 -0.366956 1 Ts d 2 113 -0.344822 1 Ts d 0 + 118 0.293808 1 Ts d 0 123 -0.256215 1 Ts d 0 + 110 0.252683 1 Ts d 2 128 0.219810 1 Ts d 0 + + Vector 226 Occ=0.000000D+00 E= 7.373259D+04 Symmetry=a1 + MO Center= -1.3D-20, 2.9D-23, -9.5D-17, r^2= 4.1D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 13.892336 1 Ts s 10 -12.903338 1 Ts s + 8 -10.532292 1 Ts s 11 10.313990 1 Ts s + 12 -7.950774 1 Ts s 13 6.186608 1 Ts s + 14 -4.967088 1 Ts s 7 4.175639 1 Ts s + 15 4.109515 1 Ts s 16 -3.368014 1 Ts s + + Vector 227 Occ=0.000000D+00 E= 8.523395D+04 Symmetry=b1 + MO Center= 1.4D-18, -2.6D-19, -5.4D-17, r^2= 1.8D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.627275 1 Ts px 48 -2.142479 1 Ts px + 42 -1.800885 1 Ts px 51 1.510078 1 Ts px + 54 -1.080623 1 Ts px 57 0.811136 1 Ts px + 60 -0.627253 1 Ts px 63 0.483138 1 Ts px + 66 -0.368324 1 Ts px 69 0.268188 1 Ts px + + Vector 228 Occ=0.000000D+00 E= 8.523395D+04 Symmetry=a1 + MO Center= 3.2D-22, 3.7D-22, 1.4D-16, r^2= 1.8D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 2.627275 1 Ts pz 50 -2.142479 1 Ts pz + 44 -1.800885 1 Ts pz 53 1.510078 1 Ts pz + 56 -1.080623 1 Ts pz 59 0.811136 1 Ts pz + 62 -0.627253 1 Ts pz 65 0.483138 1 Ts pz + 68 -0.368324 1 Ts pz 71 0.268188 1 Ts pz + + Vector 229 Occ=0.000000D+00 E= 8.523395D+04 Symmetry=b2 + MO Center= -1.9D-20, 3.2D-20, -1.1D-18, r^2= 1.8D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 2.627275 1 Ts py 49 -2.142479 1 Ts py + 43 -1.800885 1 Ts py 52 1.510078 1 Ts py + 55 -1.080623 1 Ts py 58 0.811136 1 Ts py + 61 -0.627253 1 Ts py 64 0.483138 1 Ts py + 67 -0.368324 1 Ts py 70 0.268188 1 Ts py + + Vector 230 Occ=0.000000D+00 E= 1.161962D+05 Symmetry=a1 + MO Center= 1.8D-21, -3.5D-24, -2.8D-17, r^2= 1.9D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 12.152988 1 Ts s 9 -11.140759 1 Ts s + 7 -9.318156 1 Ts s 10 8.781919 1 Ts s + 11 -6.654814 1 Ts s 12 5.091918 1 Ts s + 13 -3.984412 1 Ts s 6 3.597583 1 Ts s + 14 3.221212 1 Ts s 15 -2.678961 1 Ts s + + Vector 231 Occ=0.000000D+00 E= 1.497571D+05 Symmetry=b1 + MO Center= 3.6D-20, -8.1D-24, -1.6D-17, r^2= 6.3D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.331062 1 Ts px 45 -1.785303 1 Ts px + 39 -1.686683 1 Ts px 48 1.183997 1 Ts px + 51 -0.800970 1 Ts px 54 0.576476 1 Ts px + 57 -0.436952 1 Ts px 60 0.340222 1 Ts px + 63 -0.263102 1 Ts px 66 0.201030 1 Ts px + + Vector 232 Occ=0.000000D+00 E= 1.497571D+05 Symmetry=a1 + MO Center= -2.2D-26, -3.0D-23, 8.9D-17, r^2= 6.3D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 2.331062 1 Ts pz 47 -1.785303 1 Ts pz + 41 -1.686683 1 Ts pz 50 1.183997 1 Ts pz + 53 -0.800970 1 Ts pz 56 0.576476 1 Ts pz + 59 -0.436952 1 Ts pz 62 0.340223 1 Ts pz + 65 -0.263103 1 Ts pz 68 0.201030 1 Ts pz + + Vector 233 Occ=0.000000D+00 E= 1.497571D+05 Symmetry=b2 + MO Center= 1.6D-21, 3.1D-20, 4.9D-18, r^2= 6.3D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.331062 1 Ts py 46 -1.785303 1 Ts py + 40 -1.686683 1 Ts py 49 1.183997 1 Ts py + 52 -0.800970 1 Ts py 55 0.576476 1 Ts py + 58 -0.436952 1 Ts py 61 0.340223 1 Ts py + 64 -0.263103 1 Ts py 67 0.201030 1 Ts py + + Vector 234 Occ=0.000000D+00 E= 1.810354D+05 Symmetry=a1 + MO Center= -1.6D-21, -7.1D-24, -4.6D-17, r^2= 8.3D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 10.471198 1 Ts s 8 -9.487216 1 Ts s + 6 -8.149729 1 Ts s 9 7.428957 1 Ts s + 10 -5.574287 1 Ts s 11 4.197655 1 Ts s + 12 -3.228832 1 Ts s 5 3.128290 1 Ts s + 13 2.541912 1 Ts s 14 -2.064195 1 Ts s + + Vector 235 Occ=0.000000D+00 E= 2.623607D+05 Symmetry=b1 + MO Center= 9.0D-21, 2.3D-23, -1.9D-18, r^2= 2.1D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.076648 1 Ts px 36 -1.577078 1 Ts px + 42 -1.509007 1 Ts px 45 0.952213 1 Ts px + 48 -0.610557 1 Ts px 51 0.416863 1 Ts px + 54 -0.302996 1 Ts px 57 0.231184 1 Ts px + 60 -0.180646 1 Ts px 63 0.139961 1 Ts px + + Vector 236 Occ=0.000000D+00 E= 2.623607D+05 Symmetry=a1 + MO Center= 1.3D-24, -3.5D-25, -1.7D-17, r^2= 2.1D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.076648 1 Ts pz 38 -1.577078 1 Ts pz + 44 -1.509007 1 Ts pz 47 0.952213 1 Ts pz + 50 -0.610557 1 Ts pz 53 0.416863 1 Ts pz + 56 -0.302996 1 Ts pz 59 0.231184 1 Ts pz + 62 -0.180646 1 Ts pz 65 0.139961 1 Ts pz + + Vector 237 Occ=0.000000D+00 E= 2.623607D+05 Symmetry=b2 + MO Center= -1.6D-21, 2.6D-20, 8.2D-19, r^2= 2.1D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 2.076648 1 Ts py 37 -1.577078 1 Ts py + 43 -1.509007 1 Ts py 46 0.952213 1 Ts py + 49 -0.610557 1 Ts py 52 0.416863 1 Ts py + 55 -0.302996 1 Ts py 58 0.231184 1 Ts py + 61 -0.180646 1 Ts py 64 0.139961 1 Ts py + + Vector 238 Occ=0.000000D+00 E= 2.854347D+05 Symmetry=a1 + MO Center= -2.0D-20, -9.5D-23, 1.4D-17, r^2= 3.5D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.585874 1 Ts s 7 -7.759879 1 Ts s + 5 -6.763610 1 Ts s 8 6.096867 1 Ts s + 9 -4.595078 1 Ts s 10 3.447837 1 Ts s + 11 -2.618864 1 Ts s 4 2.515949 1 Ts s + 12 2.030575 1 Ts s 13 -1.607529 1 Ts s + + Vector 239 Occ=0.000000D+00 E= 4.525919D+05 Symmetry=a1 + MO Center= 1.1D-21, -4.1D-22, 1.9D-17, r^2= 1.4D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.847074 1 Ts s 6 -6.086371 1 Ts s + 4 -5.610463 1 Ts s 7 4.803618 1 Ts s + 8 -3.641634 1 Ts s 9 2.740171 1 Ts s + 3 2.208144 1 Ts s 10 -2.067091 1 Ts s + 11 1.577408 1 Ts s 12 -1.226432 1 Ts s + + Vector 240 Occ=0.000000D+00 E= 4.609166D+05 Symmetry=b1 + MO Center= -1.8D-20, -6.4D-26, 9.0D-19, r^2= 6.6D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.852988 1 Ts px 33 -1.492802 1 Ts px + 39 -1.279386 1 Ts px 42 0.774060 1 Ts px + 45 -0.474145 1 Ts px 48 0.307156 1 Ts px + 51 -0.211409 1 Ts px 54 0.154512 1 Ts px + 57 -0.118178 1 Ts px 27 -0.094765 1 Ts px + + Vector 241 Occ=0.000000D+00 E= 4.609166D+05 Symmetry=a1 + MO Center= 1.4D-25, -1.9D-24, -2.6D-17, r^2= 6.6D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.852988 1 Ts pz 35 -1.492802 1 Ts pz + 41 -1.279386 1 Ts pz 44 0.774060 1 Ts pz + 47 -0.474145 1 Ts pz 50 0.307156 1 Ts pz + 53 -0.211409 1 Ts pz 56 0.154512 1 Ts pz + 59 -0.118178 1 Ts pz 29 -0.094765 1 Ts pz + + Vector 242 Occ=0.000000D+00 E= 4.609166D+05 Symmetry=b2 + MO Center= -8.6D-25, 3.0D-20, -1.3D-19, r^2= 6.6D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.852988 1 Ts py 34 -1.492802 1 Ts py + 40 -1.279386 1 Ts py 43 0.774060 1 Ts py + 46 -0.474145 1 Ts py 49 0.307156 1 Ts py + 52 -0.211409 1 Ts py 55 0.154512 1 Ts py + 58 -0.118178 1 Ts py 28 -0.094765 1 Ts py + + Vector 243 Occ=0.000000D+00 E= 7.636763D+05 Symmetry=a1 + MO Center= -4.2D-23, 2.6D-22, -2.5D-18, r^2= 5.0D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.879245 1 Ts s 5 -4.317576 1 Ts s + 3 -4.175485 1 Ts s 6 3.459236 1 Ts s + 7 -2.692209 1 Ts s 8 2.064112 1 Ts s + 2 1.675191 1 Ts s 9 -1.574218 1 Ts s + 10 1.200048 1 Ts s 11 -0.922425 1 Ts s + + Vector 244 Occ=0.000000D+00 E= 8.374142D+05 Symmetry=b1 + MO Center= -1.3D-20, 3.8D-26, 5.8D-19, r^2= 1.9D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.602021 1 Ts px 30 -1.365780 1 Ts px + 36 -1.057171 1 Ts px 39 0.621265 1 Ts px + 42 -0.369200 1 Ts px 45 0.229981 1 Ts px + 48 -0.150519 1 Ts px 51 0.104407 1 Ts px + 27 -0.101224 1 Ts px 54 -0.076574 1 Ts px + + Vector 245 Occ=0.000000D+00 E= 8.374142D+05 Symmetry=a1 + MO Center= 4.2D-26, 4.0D-26, -1.1D-17, r^2= 1.9D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.602021 1 Ts pz 32 -1.365780 1 Ts pz + 38 -1.057171 1 Ts pz 41 0.621265 1 Ts pz + 44 -0.369200 1 Ts pz 47 0.229981 1 Ts pz + 50 -0.150519 1 Ts pz 53 0.104407 1 Ts pz + 29 -0.101224 1 Ts pz 56 -0.076574 1 Ts pz + + Vector 246 Occ=0.000000D+00 E= 8.374142D+05 Symmetry=b2 + MO Center= 3.2D-26, 1.6D-22, -1.1D-19, r^2= 1.9D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.602021 1 Ts py 31 -1.365780 1 Ts py + 37 -1.057171 1 Ts py 40 0.621265 1 Ts py + 43 -0.369200 1 Ts py 46 0.229981 1 Ts py + 49 -0.150519 1 Ts py 52 0.104407 1 Ts py + 28 -0.101224 1 Ts py 55 -0.076574 1 Ts py + + Vector 247 Occ=0.000000D+00 E= 1.312585D+06 Symmetry=a1 + MO Center= -1.3D-23, 1.1D-22, -1.1D-18, r^2= 1.4D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -3.395822 1 Ts s 2 3.241820 1 Ts s + 4 2.857395 1 Ts s 5 -2.286272 1 Ts s + 6 1.791091 1 Ts s 1 -1.743221 1 Ts s + 7 -1.389944 1 Ts s 8 1.063980 1 Ts s + 9 -0.808731 1 Ts s 10 0.613505 1 Ts s + + Vector 248 Occ=0.000000D+00 E= 1.521050D+06 Symmetry=b1 + MO Center= -1.8D-21, -1.1D-26, 1.8D-19, r^2= 5.0D-08 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.419414 1 Ts px 27 1.375898 1 Ts px + 33 0.865399 1 Ts px 36 -0.485666 1 Ts px + 39 0.277454 1 Ts px 42 -0.165771 1 Ts px + 45 0.103067 1 Ts px 48 -0.067395 1 Ts px + 51 0.046555 1 Ts px 54 -0.034041 1 Ts px + + Vector 249 Occ=0.000000D+00 E= 1.521050D+06 Symmetry=a1 + MO Center= 1.5D-26, 6.9D-27, -1.0D-17, r^2= 5.0D-08 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.419414 1 Ts pz 29 1.375898 1 Ts pz + 35 0.865399 1 Ts pz 38 -0.485666 1 Ts pz + 41 0.277454 1 Ts pz 44 -0.165771 1 Ts pz + 47 0.103067 1 Ts pz 50 -0.067395 1 Ts pz + 53 0.046555 1 Ts pz 56 -0.034041 1 Ts pz + + Vector 250 Occ=0.000000D+00 E= 1.521050D+06 Symmetry=b2 + MO Center= -7.5D-27, -1.3D-21, 3.3D-21, r^2= 5.0D-08 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.419414 1 Ts py 28 1.375898 1 Ts py + 34 0.865399 1 Ts py 37 -0.485666 1 Ts py + 40 0.277454 1 Ts py 43 -0.165771 1 Ts py + 46 0.103067 1 Ts py 49 -0.067395 1 Ts py + 52 0.046555 1 Ts py 55 -0.034041 1 Ts py + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.911080D+03 Symmetry=a1 + MO Center= -1.7D-24, 8.6D-27, -1.1D-17, r^2= 2.7D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.242984 1 Ts s 12 0.208747 1 Ts s + 10 0.198481 1 Ts s 9 0.164662 1 Ts s + 13 0.128925 1 Ts s 8 0.109472 1 Ts s + 7 0.087840 1 Ts s 6 0.051606 1 Ts s + 5 0.044467 1 Ts s + + Vector 2 Occ=1.000000D+00 E=-1.654644D+03 Symmetry=a1 + MO Center= 2.0D-16, -3.2D-16, 4.6D-17, r^2= 4.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.456761 1 Ts s 14 0.357542 1 Ts s + 16 0.213764 1 Ts s 11 -0.132826 1 Ts s + 10 -0.108312 1 Ts s 12 -0.090460 1 Ts s + 9 -0.087194 1 Ts s 13 0.063689 1 Ts s + 8 -0.056650 1 Ts s 7 -0.044468 1 Ts s + + Vector 3 Occ=1.000000D+00 E=-1.221012D+03 Symmetry=b1 + MO Center= -5.1D-16, 2.4D-18, -1.9D-16, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.373177 1 Ts px 63 0.297434 1 Ts px + 57 0.257004 1 Ts px 54 0.129906 1 Ts px + 66 0.080014 1 Ts px 51 0.057370 1 Ts px + + Vector 4 Occ=1.000000D+00 E=-1.221011D+03 Symmetry=a1 + MO Center= -4.9D-26, -2.3D-27, -2.3D-16, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.373177 1 Ts pz 65 0.297434 1 Ts pz + 59 0.257004 1 Ts pz 56 0.129906 1 Ts pz + 68 0.080014 1 Ts pz 53 0.057370 1 Ts pz + + Vector 5 Occ=1.000000D+00 E=-1.221011D+03 Symmetry=b2 + MO Center= -1.2D-25, 1.9D-16, -7.7D-17, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.373177 1 Ts py 64 0.297434 1 Ts py + 58 0.257004 1 Ts py 55 0.129906 1 Ts py + 67 0.080014 1 Ts py 52 0.057370 1 Ts py + + Vector 6 Occ=1.000000D+00 E=-4.488685D+02 Symmetry=a1 + MO Center= -9.4D-15, 2.0D-15, 5.6D-15, r^2= 3.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.669479 1 Ts s 18 0.561275 1 Ts s + 15 -0.480179 1 Ts s 14 -0.316836 1 Ts s + 19 0.087174 1 Ts s 16 -0.074145 1 Ts s + 11 0.067634 1 Ts s 13 -0.067815 1 Ts s + 10 0.055425 1 Ts s 9 0.044373 1 Ts s + + Vector 7 Occ=1.000000D+00 E=-3.336416D+02 Symmetry=b1 + MO Center= 9.8D-15, -1.9D-17, -1.2D-15, r^2= 3.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.560762 1 Ts px 66 0.401118 1 Ts px + 60 -0.230543 1 Ts px 72 0.162131 1 Ts px + 57 -0.158126 1 Ts px 63 -0.080287 1 Ts px + 54 -0.077505 1 Ts px 51 -0.033332 1 Ts px + + Vector 8 Occ=1.000000D+00 E=-3.336395D+02 Symmetry=a1 + MO Center= -3.9D-15, -2.2D-14, -2.0D-14, r^2= 3.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.560762 1 Ts pz 68 0.401120 1 Ts pz + 62 -0.230544 1 Ts pz 74 0.162129 1 Ts pz + 59 -0.158127 1 Ts pz 65 -0.080287 1 Ts pz + 56 -0.077505 1 Ts pz 53 -0.033332 1 Ts pz + + Vector 9 Occ=1.000000D+00 E=-3.336395D+02 Symmetry=b2 + MO Center= -2.5D-17, -1.8D-15, 7.3D-15, r^2= 3.9D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.560762 1 Ts py 67 0.401120 1 Ts py + 61 -0.230544 1 Ts py 73 0.162129 1 Ts py + 58 -0.158127 1 Ts py 64 -0.080287 1 Ts py + 55 -0.077505 1 Ts py 52 -0.033332 1 Ts py + + Vector 10 Occ=1.000000D+00 E=-2.615672D+02 Symmetry=a1 + MO Center= 2.6D-16, -1.4D-16, 3.0D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.332252 1 Ts d 2 130 0.257910 1 Ts d 2 + 140 0.221096 1 Ts d 2 133 -0.191848 1 Ts d 0 + 128 -0.148922 1 Ts d 0 125 0.127285 1 Ts d 2 + 138 -0.127665 1 Ts d 0 123 -0.073497 1 Ts d 0 + 145 0.052542 1 Ts d 2 120 0.045152 1 Ts d 2 + + Vector 11 Occ=1.000000D+00 E=-2.615668D+02 Symmetry=b1 + MO Center= 3.9D-15, 2.2D-25, -5.6D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.383663 1 Ts d 1 129 0.297819 1 Ts d 1 + 139 0.255307 1 Ts d 1 124 0.146980 1 Ts d 1 + 144 0.060671 1 Ts d 1 119 0.052139 1 Ts d 1 + + Vector 12 Occ=1.000000D+00 E=-2.615668D+02 Symmetry=a2 + MO Center= 3.0D-17, 1.5D-17, -2.6D-14, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.383663 1 Ts d -2 126 0.297819 1 Ts d -2 + 136 0.255307 1 Ts d -2 121 0.146980 1 Ts d -2 + 141 0.060671 1 Ts d -2 116 0.052139 1 Ts d -2 + + Vector 13 Occ=1.000000D+00 E=-2.615653D+02 Symmetry=b2 + MO Center= -1.9D-14, 2.3D-14, -4.0D-14, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.383663 1 Ts d -1 127 0.297820 1 Ts d -1 + 137 0.255307 1 Ts d -1 122 0.146981 1 Ts d -1 + 142 0.060670 1 Ts d -1 117 0.052139 1 Ts d -1 + + Vector 14 Occ=1.000000D+00 E=-2.615653D+02 Symmetry=a1 + MO Center= 1.0D-17, 2.2D-16, 9.2D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.332252 1 Ts d 0 128 0.257912 1 Ts d 0 + 138 0.221095 1 Ts d 0 135 0.191848 1 Ts d 2 + 130 0.148923 1 Ts d 2 123 0.127285 1 Ts d 0 + 140 0.127665 1 Ts d 2 125 0.073497 1 Ts d 2 + 143 0.052540 1 Ts d 0 118 0.045153 1 Ts d 0 + + Vector 15 Occ=1.000000D+00 E=-1.315480D+02 Symmetry=a1 + MO Center= 6.5D-14, 8.6D-16, 3.0D-14, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.847527 1 Ts s 20 -0.836991 1 Ts s + 18 0.727768 1 Ts s 19 -0.694610 1 Ts s + 15 -0.320105 1 Ts s 14 -0.202363 1 Ts s + 21 -0.122173 1 Ts s 13 -0.043002 1 Ts s + 11 0.037074 1 Ts s 10 0.030315 1 Ts s + + Vector 16 Occ=1.000000D+00 E=-9.418947D+01 Symmetry=b1 + MO Center= -9.2D-14, -9.8D-15, 1.3D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.747599 1 Ts px 69 -0.477394 1 Ts px + 66 -0.380030 1 Ts px 72 0.364623 1 Ts px + 78 0.163880 1 Ts px 60 0.130729 1 Ts px + 57 0.090291 1 Ts px 54 0.043735 1 Ts px + + Vector 17 Occ=1.000000D+00 E=-9.418531D+01 Symmetry=a1 + MO Center= 5.9D-24, -1.0D-16, -1.3D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.747601 1 Ts pz 71 -0.477399 1 Ts pz + 68 -0.380038 1 Ts pz 74 0.364646 1 Ts pz + 80 0.163864 1 Ts pz 62 0.130730 1 Ts pz + 59 0.090292 1 Ts pz 56 0.043735 1 Ts pz + + Vector 18 Occ=1.000000D+00 E=-9.418531D+01 Symmetry=b2 + MO Center= -3.0D-24, -1.0D-15, 1.4D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.747601 1 Ts py 70 -0.477399 1 Ts py + 67 -0.380038 1 Ts py 73 0.364646 1 Ts py + 79 0.163864 1 Ts py 61 0.130730 1 Ts py + 58 0.090292 1 Ts py 55 0.043735 1 Ts py + + Vector 19 Occ=1.000000D+00 E=-6.733686D+01 Symmetry=a1 + MO Center= 1.4D-15, 1.8D-16, 8.0D-15, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 0.402248 1 Ts d 2 145 0.392671 1 Ts d 2 + 148 -0.232260 1 Ts d 0 143 -0.226730 1 Ts d 0 + 135 -0.186533 1 Ts d 2 130 -0.165337 1 Ts d 2 + 155 0.118060 1 Ts d 2 133 0.107705 1 Ts d 0 + 128 0.095466 1 Ts d 0 125 -0.081505 1 Ts d 2 + + Vector 20 Occ=1.000000D+00 E=-6.733584D+01 Symmetry=b1 + MO Center= -7.6D-17, 1.1D-25, -2.9D-14, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 0.464488 1 Ts d 1 144 0.453431 1 Ts d 1 + 134 -0.215396 1 Ts d 1 129 -0.190920 1 Ts d 1 + 154 0.136322 1 Ts d 1 124 -0.094117 1 Ts d 1 + 139 0.044595 1 Ts d 1 119 -0.032845 1 Ts d 1 + + Vector 21 Occ=1.000000D+00 E=-6.733584D+01 Symmetry=a2 + MO Center= 5.2D-19, 9.8D-15, -3.9D-14, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.464488 1 Ts d -2 141 0.453431 1 Ts d -2 + 131 -0.215396 1 Ts d -2 126 -0.190920 1 Ts d -2 + 151 0.136322 1 Ts d -2 121 -0.094117 1 Ts d -2 + 136 0.044595 1 Ts d -2 116 -0.032845 1 Ts d -2 + + Vector 22 Occ=1.000000D+00 E=-6.733273D+01 Symmetry=b2 + MO Center= -2.9D-16, -5.8D-16, -3.2D-14, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.464491 1 Ts d -1 142 0.453439 1 Ts d -1 + 132 -0.215400 1 Ts d -1 127 -0.190922 1 Ts d -1 + 152 0.136307 1 Ts d -1 122 -0.094118 1 Ts d -1 + 137 0.044602 1 Ts d -1 117 -0.032845 1 Ts d -1 + + Vector 23 Occ=1.000000D+00 E=-6.733273D+01 Symmetry=a1 + MO Center= -3.0D-15, -7.6D-15, -4.7D-14, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.402251 1 Ts d 0 143 0.392680 1 Ts d 0 + 150 0.232262 1 Ts d 2 145 0.226735 1 Ts d 2 + 133 -0.186537 1 Ts d 0 128 -0.165339 1 Ts d 0 + 153 0.118042 1 Ts d 0 135 -0.107708 1 Ts d 2 + 130 -0.095468 1 Ts d 2 123 -0.081507 1 Ts d 0 + + Vector 24 Occ=1.000000D+00 E=-4.488551D+01 Symmetry=b1 + MO Center= 1.6D-17, 7.9D-18, -1.9D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 215 0.301926 1 Ts f 3 222 0.301584 1 Ts f 3 + 213 -0.233915 1 Ts f 1 220 -0.233651 1 Ts f 1 + 208 0.171329 1 Ts f 3 206 -0.132736 1 Ts f 1 + 229 0.132489 1 Ts f 3 227 -0.102645 1 Ts f 1 + 201 0.057884 1 Ts f 3 199 -0.044845 1 Ts f 1 + + Vector 25 Occ=1.000000D+00 E=-4.488505D+01 Symmetry=a1 + MO Center= 3.3D-19, -8.8D-17, 9.8D-15, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 0.301943 1 Ts f 2 221 0.301601 1 Ts f 2 + 212 -0.233895 1 Ts f 0 219 -0.233630 1 Ts f 0 + 207 0.171338 1 Ts f 2 205 -0.132725 1 Ts f 0 + 228 0.132494 1 Ts f 2 226 -0.102635 1 Ts f 0 + 200 0.057887 1 Ts f 2 198 -0.044842 1 Ts f 0 + + Vector 26 Occ=1.000000D+00 E=-4.488505D+01 Symmetry=b2 + MO Center= -4.8D-19, 5.8D-15, -7.8D-15, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 209 0.369807 1 Ts f -3 216 0.369388 1 Ts f -3 + 202 0.209848 1 Ts f -3 223 0.162274 1 Ts f -3 + 211 -0.095493 1 Ts f -1 218 -0.095385 1 Ts f -1 + 195 0.070898 1 Ts f -3 204 -0.054188 1 Ts f -1 + 225 -0.041903 1 Ts f -1 + + Vector 27 Occ=1.000000D+00 E=-4.488368D+01 Symmetry=b1 + MO Center= 2.8D-15, -4.0D-25, 5.6D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 0.301929 1 Ts f 1 220 0.301584 1 Ts f 1 + 215 0.233918 1 Ts f 3 222 0.233651 1 Ts f 3 + 206 0.171331 1 Ts f 1 208 0.132738 1 Ts f 3 + 227 0.132482 1 Ts f 1 229 0.102640 1 Ts f 3 + 199 0.057885 1 Ts f 1 201 0.044846 1 Ts f 3 + + Vector 28 Occ=1.000000D+00 E=-4.488368D+01 Symmetry=a2 + MO Center= 1.7D-14, -3.0D-25, 6.1D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 210 0.381941 1 Ts f -2 217 0.381505 1 Ts f -2 + 203 0.216734 1 Ts f -2 224 0.167590 1 Ts f -2 + 196 0.073225 1 Ts f -2 + + Vector 29 Occ=1.000000D+00 E=-4.488138D+01 Symmetry=a1 + MO Center= 1.8D-21, -6.0D-16, 3.4D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 212 0.301950 1 Ts f 0 219 0.301600 1 Ts f 0 + 214 0.233901 1 Ts f 2 221 0.233630 1 Ts f 2 + 205 0.171344 1 Ts f 0 207 0.132729 1 Ts f 2 + 226 0.132481 1 Ts f 0 228 0.102625 1 Ts f 2 + 198 0.057889 1 Ts f 0 200 0.044843 1 Ts f 2 + + Vector 30 Occ=1.000000D+00 E=-4.488138D+01 Symmetry=b2 + MO Center= 1.2D-20, 1.7D-14, 5.4D-14, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.369816 1 Ts f -1 218 0.369388 1 Ts f -1 + 204 0.209855 1 Ts f -1 225 0.162258 1 Ts f -1 + 209 0.095495 1 Ts f -3 216 0.095385 1 Ts f -3 + 197 0.070900 1 Ts f -1 202 0.054190 1 Ts f -3 + 223 0.041899 1 Ts f -3 + + Vector 31 Occ=1.000000D+00 E=-3.604155D+01 Symmetry=a1 + MO Center= 4.9D-13, 4.4D-14, -2.1D-13, r^2= 5.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.271835 1 Ts s 19 0.960078 1 Ts s + 22 -0.916587 1 Ts s 21 -0.867197 1 Ts s + 17 -0.597972 1 Ts s 18 -0.577250 1 Ts s + 15 0.191675 1 Ts s 14 0.117479 1 Ts s + 23 -0.071110 1 Ts s 13 0.025351 1 Ts s + + Vector 32 Occ=1.000000D+00 E=-2.335504D+01 Symmetry=b1 + MO Center= -4.6D-13, -1.0D-17, 2.9D-14, r^2= 7.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.762409 1 Ts px 81 -0.765941 1 Ts px + 78 -0.534042 1 Ts px 72 0.420050 1 Ts px + 69 -0.300202 1 Ts px 66 -0.240283 1 Ts px + 84 -0.086677 1 Ts px 60 0.072417 1 Ts px + 57 0.049924 1 Ts px + + Vector 33 Occ=1.000000D+00 E=-2.334672D+01 Symmetry=a1 + MO Center= 2.9D-15, -8.4D-16, 8.1D-13, r^2= 7.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.762499 1 Ts pz 83 -0.765869 1 Ts pz + 80 -0.534286 1 Ts pz 74 0.420119 1 Ts pz + 71 -0.300231 1 Ts pz 68 -0.240306 1 Ts pz + 86 -0.086584 1 Ts pz 62 0.072423 1 Ts pz + 59 0.049928 1 Ts pz + + Vector 34 Occ=1.000000D+00 E=-2.334672D+01 Symmetry=b2 + MO Center= 1.4D-14, -1.1D-13, 8.1D-14, r^2= 7.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.762499 1 Ts py 82 -0.765869 1 Ts py + 79 -0.534286 1 Ts py 73 0.420119 1 Ts py + 70 -0.300231 1 Ts py 67 -0.240306 1 Ts py + 85 -0.086584 1 Ts py 61 0.072423 1 Ts py + 58 0.049928 1 Ts py + + Vector 35 Occ=1.000000D+00 E=-1.351249D+01 Symmetry=a1 + MO Center= -5.9D-16, -4.6D-15, -1.4D-13, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 0.522307 1 Ts d 2 155 0.331018 1 Ts d 2 + 145 -0.313236 1 Ts d 2 158 -0.301577 1 Ts d 0 + 150 -0.225582 1 Ts d 2 153 -0.191128 1 Ts d 0 + 165 0.184781 1 Ts d 2 143 0.180860 1 Ts d 0 + 148 0.130250 1 Ts d 0 163 -0.106691 1 Ts d 0 + + Vector 36 Occ=1.000000D+00 E=-1.351025D+01 Symmetry=b1 + MO Center= -2.6D-15, -2.8D-25, -2.0D-14, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.603131 1 Ts d 1 154 0.382272 1 Ts d 1 + 144 -0.361721 1 Ts d 1 149 -0.260485 1 Ts d 1 + 164 0.213340 1 Ts d 1 134 0.110463 1 Ts d 1 + 129 0.103719 1 Ts d 1 139 -0.066352 1 Ts d 1 + 124 0.050985 1 Ts d 1 + + Vector 37 Occ=1.000000D+00 E=-1.351025D+01 Symmetry=a2 + MO Center= -6.5D-15, -4.1D-17, 4.5D-14, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.603131 1 Ts d -2 151 0.382272 1 Ts d -2 + 141 -0.361721 1 Ts d -2 146 -0.260485 1 Ts d -2 + 161 0.213340 1 Ts d -2 131 0.110463 1 Ts d -2 + 126 0.103719 1 Ts d -2 136 -0.066352 1 Ts d -2 + 121 0.050985 1 Ts d -2 + + Vector 38 Occ=1.000000D+00 E=-1.350352D+01 Symmetry=b2 + MO Center= 2.6D-13, 3.6D-14, 4.4D-12, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 0.603160 1 Ts d -1 152 0.382386 1 Ts d -1 + 142 -0.361783 1 Ts d -1 147 -0.260487 1 Ts d -1 + 162 0.213250 1 Ts d -1 132 0.110472 1 Ts d -1 + 127 0.103731 1 Ts d -1 137 -0.066360 1 Ts d -1 + 122 0.050991 1 Ts d -1 + + Vector 39 Occ=1.000000D+00 E=-1.350352D+01 Symmetry=a1 + MO Center= -3.9D-14, -1.5D-14, -4.3D-13, r^2= 9.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 158 0.522342 1 Ts d 0 153 0.331150 1 Ts d 0 + 143 -0.313307 1 Ts d 0 160 0.301597 1 Ts d 2 + 148 -0.225584 1 Ts d 0 155 0.191204 1 Ts d 2 + 163 0.184676 1 Ts d 0 145 -0.180901 1 Ts d 2 + 150 -0.130251 1 Ts d 2 165 0.106631 1 Ts d 2 + + Vector 40 Occ=1.000000D+00 E=-7.545423D+00 Symmetry=a1 + MO Center= 1.6D-13, -9.5D-14, 2.1D-15, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.165203 1 Ts s 21 1.104154 1 Ts s + 23 -1.069168 1 Ts s 20 -0.953940 1 Ts s + 24 -0.658048 1 Ts s 19 -0.627323 1 Ts s + 17 0.334172 1 Ts s 18 0.327390 1 Ts s + 15 -0.100286 1 Ts s 14 -0.061594 1 Ts s + + Vector 41 Occ=1.000000D+00 E=-5.105786D+00 Symmetry=b1 + MO Center= -1.1D-13, 4.4D-13, -7.6D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 236 0.399058 1 Ts f 3 234 -0.309153 1 Ts f 1 + 243 0.283416 1 Ts f 3 241 -0.219564 1 Ts f 1 + 229 0.192778 1 Ts f 3 215 -0.150391 1 Ts f 3 + 227 -0.149347 1 Ts f 1 213 0.116509 1 Ts f 1 + 208 -0.090520 1 Ts f 3 222 -0.084299 1 Ts f 3 + + Vector 42 Occ=1.000000D+00 E=-5.104582D+00 Symmetry=a1 + MO Center= 2.9D-15, -1.6D-14, -1.6D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.399094 1 Ts f 2 233 -0.309148 1 Ts f 0 + 242 0.283416 1 Ts f 2 240 -0.219540 1 Ts f 0 + 228 0.192801 1 Ts f 2 214 -0.150404 1 Ts f 2 + 226 -0.149348 1 Ts f 0 212 0.116507 1 Ts f 0 + 207 -0.090528 1 Ts f 2 221 -0.084303 1 Ts f 2 + + Vector 43 Occ=1.000000D+00 E=-5.104581D+00 Symmetry=b2 + MO Center= 1.5D-12, 6.0D-14, -4.4D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 0.488793 1 Ts f -3 237 0.347115 1 Ts f -3 + 223 0.236134 1 Ts f -3 209 -0.184209 1 Ts f -3 + 232 -0.126215 1 Ts f -1 202 -0.110875 1 Ts f -3 + 216 -0.103251 1 Ts f -3 239 -0.089631 1 Ts f -1 + 244 0.071919 1 Ts f -3 225 -0.060974 1 Ts f -1 + + Vector 44 Occ=1.000000D+00 E=-5.100973D+00 Symmetry=b1 + MO Center= 3.8D-14, 3.0D-21, -3.7D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 0.399136 1 Ts f 1 236 0.309213 1 Ts f 3 + 241 0.283368 1 Ts f 1 243 0.219527 1 Ts f 3 + 227 0.192837 1 Ts f 1 213 -0.150420 1 Ts f 1 + 229 0.149392 1 Ts f 3 215 -0.116531 1 Ts f 3 + 206 -0.090537 1 Ts f 1 220 -0.084302 1 Ts f 1 + + Vector 45 Occ=1.000000D+00 E=-5.100973D+00 Symmetry=a2 + MO Center= -2.5D-13, -4.7D-21, 1.0D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 231 0.504899 1 Ts f -2 238 0.358455 1 Ts f -2 + 224 0.243934 1 Ts f -2 210 -0.190278 1 Ts f -2 + 203 -0.114527 1 Ts f -2 217 -0.106640 1 Ts f -2 + 245 0.074136 1 Ts f -2 196 -0.038950 1 Ts f -2 + + Vector 46 Occ=1.000000D+00 E=-5.094973D+00 Symmetry=b2 + MO Center= -2.2D-18, -4.1D-14, -8.4D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.488971 1 Ts f -1 239 0.346997 1 Ts f -1 + 225 0.236274 1 Ts f -1 211 -0.184277 1 Ts f -1 + 230 0.126261 1 Ts f -3 204 -0.110913 1 Ts f -1 + 218 -0.103257 1 Ts f -1 237 0.089601 1 Ts f -3 + 246 0.071557 1 Ts f -1 223 0.061010 1 Ts f -3 + + Vector 47 Occ=1.000000D+00 E=-5.094973D+00 Symmetry=a1 + MO Center= -2.8D-19, -1.5D-14, -1.9D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 0.399240 1 Ts f 0 235 0.309261 1 Ts f 2 + 240 0.283319 1 Ts f 0 242 0.219466 1 Ts f 2 + 226 0.192915 1 Ts f 0 212 -0.150460 1 Ts f 0 + 228 0.149437 1 Ts f 2 214 -0.116550 1 Ts f 2 + 205 -0.090560 1 Ts f 0 219 -0.084308 1 Ts f 0 + + Vector 48 Occ=1.000000D+00 E=-3.885535D+00 Symmetry=b1 + MO Center= 1.6D-12, -1.4D-14, 3.0D-13, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -0.696590 1 Ts px 81 0.641025 1 Ts px + 87 -0.625798 1 Ts px 78 0.511423 1 Ts px + 75 -0.437954 1 Ts px 72 -0.239879 1 Ts px + 69 0.148698 1 Ts px 66 0.119721 1 Ts px + 60 -0.034719 1 Ts px 90 -0.031702 1 Ts px + + Vector 49 Occ=1.000000D+00 E=-3.867863D+00 Symmetry=a1 + MO Center= -5.3D-15, 6.0D-15, 9.7D-13, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.699368 1 Ts pz 83 0.642012 1 Ts pz + 89 -0.623921 1 Ts pz 80 0.511986 1 Ts pz + 77 -0.438309 1 Ts pz 74 -0.240176 1 Ts pz + 71 0.148853 1 Ts pz 68 0.119826 1 Ts pz + 62 -0.034752 1 Ts pz 92 -0.031633 1 Ts pz + + Vector 50 Occ=1.000000D+00 E=-3.867862D+00 Symmetry=b2 + MO Center= 1.2D-12, -6.5D-13, 2.3D-13, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -0.699368 1 Ts py 82 0.642012 1 Ts py + 88 -0.623921 1 Ts py 79 0.511986 1 Ts py + 76 -0.438309 1 Ts py 73 -0.240176 1 Ts py + 70 0.148853 1 Ts py 67 0.119826 1 Ts py + 61 -0.034752 1 Ts py 91 -0.031633 1 Ts py + + Vector 51 Occ=1.000000D+00 E=-1.139882D+00 Symmetry=a1 + MO Center= -2.7D-13, -2.7D-13, -1.4D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.501906 1 Ts d 2 175 0.362607 1 Ts d 2 + 160 -0.292741 1 Ts d 2 168 -0.289792 1 Ts d 0 + 173 -0.209363 1 Ts d 0 155 -0.203412 1 Ts d 2 + 158 0.169024 1 Ts d 0 145 0.136679 1 Ts d 2 + 153 0.117447 1 Ts d 0 165 0.113391 1 Ts d 2 + + Vector 52 Occ=1.000000D+00 E=-1.134470D+00 Symmetry=b1 + MO Center= 1.2D-14, -1.3D-16, -4.2D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.580081 1 Ts d 1 174 0.418678 1 Ts d 1 + 159 -0.338769 1 Ts d 1 154 -0.235156 1 Ts d 1 + 144 0.158095 1 Ts d 1 164 0.131697 1 Ts d 1 + 149 0.099267 1 Ts d 1 179 0.069142 1 Ts d 1 + 134 -0.043677 1 Ts d 1 129 -0.041717 1 Ts d 1 + + Vector 53 Occ=1.000000D+00 E=-1.134469D+00 Symmetry=a2 + MO Center= -2.6D-12, -3.7D-13, 1.4D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.580081 1 Ts d -2 171 0.418678 1 Ts d -2 + 156 -0.338769 1 Ts d -2 151 -0.235157 1 Ts d -2 + 141 0.158095 1 Ts d -2 161 0.131697 1 Ts d -2 + 146 0.099267 1 Ts d -2 176 0.069142 1 Ts d -2 + 131 -0.043677 1 Ts d -2 126 -0.041717 1 Ts d -2 + + Vector 54 Occ=1.000000D+00 E=-1.119249D+00 Symmetry=b2 + MO Center= 7.4D-16, -8.3D-12, -1.3D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.579895 1 Ts d -1 172 0.417568 1 Ts d -1 + 157 -0.339477 1 Ts d -1 152 -0.235205 1 Ts d -1 + 142 0.158278 1 Ts d -1 162 0.133021 1 Ts d -1 + 147 0.099210 1 Ts d -1 177 0.070247 1 Ts d -1 + 132 -0.043697 1 Ts d -1 127 -0.041751 1 Ts d -1 + + Vector 55 Occ=1.000000D+00 E=-1.119249D+00 Symmetry=a1 + MO Center= 8.8D-15, 5.4D-13, -4.6D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.502196 1 Ts d 0 173 0.361619 1 Ts d 0 + 158 -0.293991 1 Ts d 0 170 0.289960 1 Ts d 2 + 175 0.208793 1 Ts d 2 153 -0.203691 1 Ts d 0 + 160 -0.169746 1 Ts d 2 143 0.137071 1 Ts d 0 + 155 -0.117608 1 Ts d 2 163 0.115198 1 Ts d 0 + + Vector 56 Occ=1.000000D+00 E=-8.935568D-01 Symmetry=a1 + MO Center= -3.5D-12, 1.2D-12, 1.6D-11, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -1.038681 1 Ts s 23 0.954570 1 Ts s + 22 -0.678415 1 Ts s 24 0.622180 1 Ts s + 21 -0.530743 1 Ts s 26 -0.423047 1 Ts s + 20 0.420850 1 Ts s 19 0.284243 1 Ts s + 18 -0.143390 1 Ts s 17 -0.139631 1 Ts s + + Vector 57 Occ=1.000000D+00 E=-2.250717D-01 Symmetry=a1 + MO Center= 1.5D-10, 2.3D-11, -1.7D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.609806 1 Ts pz 95 0.601725 1 Ts pz + 86 -0.365749 1 Ts pz 89 -0.293197 1 Ts pz + 83 0.236767 1 Ts pz 80 0.181374 1 Ts pz + 77 -0.143803 1 Ts pz 74 -0.080069 1 Ts pz + 71 0.048219 1 Ts pz 68 0.038517 1 Ts pz + + Vector 58 Occ=1.000000D+00 E=-2.250710D-01 Symmetry=b2 + MO Center= 3.6D-13, -9.0D-13, 6.4D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.609806 1 Ts py 94 0.601724 1 Ts py + 85 -0.365748 1 Ts py 88 -0.293198 1 Ts py + 82 0.236767 1 Ts py 79 0.181374 1 Ts py + 76 -0.143803 1 Ts py 73 -0.080069 1 Ts py + 70 0.048219 1 Ts py 67 0.038517 1 Ts py + + Vector 59 Occ=0.000000D+00 E=-2.364374D-01 Symmetry=b1 + MO Center= 3.6D-12, -6.0D-12, -1.9D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.630555 1 Ts px 93 0.585034 1 Ts px + 84 -0.371703 1 Ts px 87 -0.299492 1 Ts px + 81 0.240949 1 Ts px 78 0.183996 1 Ts px + 75 -0.145990 1 Ts px 72 -0.081398 1 Ts px + 69 0.049013 1 Ts px 66 0.039124 1 Ts px + + Vector 60 Occ=0.000000D+00 E= 2.522556D-01 Symmetry=a1 + MO Center= -4.9D-13, 2.5D-13, 7.9D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.255635 1 Ts s 26 -2.300272 1 Ts s + 24 -1.574234 1 Ts s 21 0.677227 1 Ts s + 20 -0.473631 1 Ts s 17 0.127633 1 Ts s + 180 -0.116272 1 Ts d 2 22 0.108017 1 Ts s + 19 -0.101008 1 Ts s 23 -0.077634 1 Ts s + + Vector 61 Occ=0.000000D+00 E= 2.869287D-01 Symmetry=b1 + MO Center= -4.1D-11, 3.9D-12, -9.7D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 1.624231 1 Ts px 93 -1.289642 1 Ts px + 87 -0.566623 1 Ts px 84 -0.285632 1 Ts px + 78 0.229667 1 Ts px 81 0.190493 1 Ts px + 75 -0.169612 1 Ts px 72 -0.075528 1 Ts px + 69 0.046884 1 Ts px 66 0.042125 1 Ts px + + Vector 62 Occ=0.000000D+00 E= 2.915342D-01 Symmetry=b1 + MO Center= -1.5D-10, -3.8D-24, 1.1D-11, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 1.225979 1 Ts d 1 174 -0.484198 1 Ts d 1 + 159 0.195714 1 Ts d 1 164 -0.163205 1 Ts d 1 + 169 -0.138991 1 Ts d 1 154 0.074377 1 Ts d 1 + 144 -0.073400 1 Ts d 1 149 -0.026174 1 Ts d 1 + + Vector 63 Occ=0.000000D+00 E= 2.915344D-01 Symmetry=a2 + MO Center= -4.9D-13, 2.1D-12, 2.1D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 1.225979 1 Ts d -2 171 -0.484198 1 Ts d -2 + 156 0.195714 1 Ts d -2 161 -0.163205 1 Ts d -2 + 166 -0.138991 1 Ts d -2 151 0.074377 1 Ts d -2 + 141 -0.073400 1 Ts d -2 146 -0.026173 1 Ts d -2 + + Vector 64 Occ=0.000000D+00 E= 2.929574D-01 Symmetry=a1 + MO Center= 4.1D-11, -4.1D-12, -7.6D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 1.054485 1 Ts d 2 178 -0.608841 1 Ts d 0 + 175 -0.414448 1 Ts d 2 25 0.357603 1 Ts s + 26 -0.253864 1 Ts s 173 0.239295 1 Ts d 0 + 24 -0.180477 1 Ts s 160 0.168467 1 Ts d 2 + 165 -0.140141 1 Ts d 2 170 -0.121464 1 Ts d 2 + + Vector 65 Occ=0.000000D+00 E= 2.958842D-01 Symmetry=a1 + MO Center= 7.9D-15, -8.7D-12, 9.1D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.634160 1 Ts pz 95 -1.282402 1 Ts pz + 89 -0.574321 1 Ts pz 86 -0.285251 1 Ts pz + 80 0.232694 1 Ts pz 83 0.190367 1 Ts pz + 77 -0.171569 1 Ts pz 74 -0.075941 1 Ts pz + 71 0.047185 1 Ts pz 68 0.042533 1 Ts pz + + Vector 66 Occ=0.000000D+00 E= 2.958848D-01 Symmetry=b2 + MO Center= 1.2D-12, -8.3D-11, -2.4D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 1.634160 1 Ts py 94 -1.282402 1 Ts py + 88 -0.574322 1 Ts py 85 -0.285250 1 Ts py + 79 0.232694 1 Ts py 82 0.190367 1 Ts py + 76 -0.171569 1 Ts py 73 -0.075941 1 Ts py + 70 0.047185 1 Ts py 67 0.042533 1 Ts py + + Vector 67 Occ=0.000000D+00 E= 2.985853D-01 Symmetry=b2 + MO Center= 4.5D-14, -3.4D-12, 2.5D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 177 1.227624 1 Ts d -1 172 -0.488619 1 Ts d -1 + 157 0.196370 1 Ts d -1 162 -0.164832 1 Ts d -1 + 167 -0.135268 1 Ts d -1 142 -0.073429 1 Ts d -1 + 152 0.073774 1 Ts d -1 147 -0.025862 1 Ts d -1 + + Vector 68 Occ=0.000000D+00 E= 2.985853D-01 Symmetry=a1 + MO Center= -2.6D-15, 8.7D-11, 6.7D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 1.063139 1 Ts d 0 180 0.613837 1 Ts d 2 + 173 -0.423151 1 Ts d 0 175 -0.244319 1 Ts d 2 + 158 0.170059 1 Ts d 0 163 -0.142747 1 Ts d 0 + 168 -0.117144 1 Ts d 0 160 0.098189 1 Ts d 2 + 165 -0.082420 1 Ts d 2 170 -0.067637 1 Ts d 2 + + Vector 69 Occ=0.000000D+00 E= 1.475022D+00 Symmetry=b1 + MO Center= 2.3D-13, 2.8D-15, -1.2D-13, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 250 0.878008 1 Ts f 3 248 -0.680188 1 Ts f 1 + 243 -0.196226 1 Ts f 3 229 -0.155551 1 Ts f 3 + 241 0.152016 1 Ts f 1 236 -0.136602 1 Ts f 3 + 227 0.120505 1 Ts f 1 234 0.105825 1 Ts f 1 + 215 0.065311 1 Ts f 3 213 -0.050596 1 Ts f 1 + + Vector 70 Occ=0.000000D+00 E= 1.477537D+00 Symmetry=a1 + MO Center= 3.1D-13, -3.7D-13, -6.3D-13, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 249 0.877998 1 Ts f 2 247 -0.680116 1 Ts f 0 + 242 -0.196120 1 Ts f 2 228 -0.155557 1 Ts f 2 + 240 0.151919 1 Ts f 0 235 -0.136641 1 Ts f 2 + 226 0.120498 1 Ts f 0 233 0.105845 1 Ts f 0 + 214 0.065317 1 Ts f 2 212 -0.050596 1 Ts f 0 + + Vector 71 Occ=0.000000D+00 E= 1.477537D+00 Symmetry=b2 + MO Center= -3.2D-14, -3.3D-14, 6.8D-14, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 244 1.075333 1 Ts f -3 246 -0.277667 1 Ts f -1 + 237 -0.240199 1 Ts f -3 223 -0.190520 1 Ts f -3 + 230 -0.167352 1 Ts f -3 209 0.079997 1 Ts f -3 + 216 0.062202 1 Ts f -3 239 0.062023 1 Ts f -1 + 202 0.056636 1 Ts f -3 225 0.049195 1 Ts f -1 + + Vector 72 Occ=0.000000D+00 E= 1.485156D+00 Symmetry=a2 + MO Center= -8.5D-15, 3.0D-16, -4.8D-13, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 245 1.110434 1 Ts f -2 238 -0.247625 1 Ts f -2 + 224 -0.196767 1 Ts f -2 231 -0.172983 1 Ts f -2 + 210 0.082637 1 Ts f -2 217 0.064215 1 Ts f -2 + 203 0.058496 1 Ts f -2 + + Vector 73 Occ=0.000000D+00 E= 1.485156D+00 Symmetry=b1 + MO Center= -4.5D-15, -1.6D-15, 5.7D-14, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 248 0.877833 1 Ts f 1 250 0.680053 1 Ts f 3 + 241 -0.195755 1 Ts f 1 227 -0.155551 1 Ts f 1 + 243 -0.151650 1 Ts f 3 234 -0.136749 1 Ts f 1 + 229 -0.120504 1 Ts f 3 236 -0.105938 1 Ts f 3 + 213 0.065327 1 Ts f 1 215 0.050609 1 Ts f 3 + + Vector 74 Occ=0.000000D+00 E= 1.498038D+00 Symmetry=a1 + MO Center= -1.0D-17, -2.8D-12, -4.4D-12, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 0.877597 1 Ts f 0 249 0.679805 1 Ts f 2 + 240 -0.195120 1 Ts f 0 226 -0.155543 1 Ts f 0 + 242 -0.151144 1 Ts f 2 233 -0.136966 1 Ts f 0 + 228 -0.120487 1 Ts f 2 235 -0.106097 1 Ts f 2 + 212 0.065353 1 Ts f 0 214 0.050624 1 Ts f 2 + + Vector 75 Occ=0.000000D+00 E= 1.498038D+00 Symmetry=b2 + MO Center= -1.1D-18, 6.0D-14, -1.3D-12, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 246 1.074841 1 Ts f -1 244 0.277540 1 Ts f -3 + 239 -0.238974 1 Ts f -1 225 -0.190502 1 Ts f -1 + 232 -0.167750 1 Ts f -1 211 0.080041 1 Ts f -1 + 218 0.062125 1 Ts f -1 237 -0.061707 1 Ts f -3 + 204 0.056641 1 Ts f -1 223 -0.049190 1 Ts f -3 + + Vector 76 Occ=0.000000D+00 E= 1.994287D+00 Symmetry=a1 + MO Center= -3.5D-13, 2.5D-13, -6.1D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 1.993789 1 Ts d 2 170 -1.672449 1 Ts d 2 + 173 -1.151199 1 Ts d 0 168 0.965660 1 Ts d 0 + 180 -0.828270 1 Ts d 2 178 0.478237 1 Ts d 0 + 155 0.333397 1 Ts d 2 165 0.287355 1 Ts d 2 + 153 -0.192501 1 Ts d 0 163 -0.165917 1 Ts d 0 + + Vector 77 Occ=0.000000D+00 E= 1.996967D+00 Symmetry=b1 + MO Center= -2.2D-13, 8.8D-17, 7.4D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 2.302029 1 Ts d 1 169 -1.931699 1 Ts d 1 + 179 -0.955210 1 Ts d 1 154 0.385266 1 Ts d 1 + 164 0.332172 1 Ts d 1 149 -0.168088 1 Ts d 1 + 144 -0.100821 1 Ts d 1 139 -0.046320 1 Ts d 1 + 134 0.046058 1 Ts d 1 129 0.033572 1 Ts d 1 + + Vector 78 Occ=0.000000D+00 E= 1.996968D+00 Symmetry=a2 + MO Center= -1.2D-12, -1.7D-13, 1.4D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 2.302029 1 Ts d -2 166 -1.931699 1 Ts d -2 + 176 -0.955210 1 Ts d -2 151 0.385266 1 Ts d -2 + 161 0.332172 1 Ts d -2 146 -0.168088 1 Ts d -2 + 141 -0.100821 1 Ts d -2 136 -0.046320 1 Ts d -2 + 131 0.046058 1 Ts d -2 126 0.033572 1 Ts d -2 + + Vector 79 Occ=0.000000D+00 E= 2.009126D+00 Symmetry=b2 + MO Center= -1.5D-14, 6.3D-13, -1.4D-11, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 2.301480 1 Ts d -1 167 -1.931543 1 Ts d -1 + 177 -0.953137 1 Ts d -1 152 0.385627 1 Ts d -1 + 162 0.332118 1 Ts d -1 147 -0.168229 1 Ts d -1 + 142 -0.100787 1 Ts d -1 137 -0.046360 1 Ts d -1 + 132 0.046077 1 Ts d -1 127 0.033573 1 Ts d -1 + + Vector 80 Occ=0.000000D+00 E= 2.009126D+00 Symmetry=a1 + MO Center= 1.1D-16, 1.0D-12, 1.8D-12, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 1.993104 1 Ts d 0 168 -1.672734 1 Ts d 0 + 175 1.150804 1 Ts d 2 170 -0.965825 1 Ts d 2 + 178 -0.825426 1 Ts d 0 180 -0.476595 1 Ts d 2 + 153 0.333957 1 Ts d 0 163 0.287618 1 Ts d 0 + 155 0.192824 1 Ts d 2 165 0.166068 1 Ts d 2 + + Vector 81 Occ=0.000000D+00 E= 3.399269D+00 Symmetry=b1 + MO Center= 2.7D-13, 8.8D-15, 9.6D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 3.755839 1 Ts px 87 -3.362574 1 Ts px + 81 -1.725001 1 Ts px 90 1.477428 1 Ts px + 93 -0.460081 1 Ts px 72 0.359449 1 Ts px + 69 -0.190353 1 Ts px 75 0.174765 1 Ts px + 66 -0.088827 1 Ts px 78 -0.059300 1 Ts px + + Vector 82 Occ=0.000000D+00 E= 3.416868D+00 Symmetry=a1 + MO Center= -1.0D-14, -8.3D-15, 1.5D-12, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 3.755119 1 Ts pz 89 -3.361947 1 Ts pz + 83 -1.723692 1 Ts pz 92 1.475227 1 Ts pz + 95 -0.458818 1 Ts pz 74 0.359347 1 Ts pz + 71 -0.190300 1 Ts pz 77 0.175148 1 Ts pz + 68 -0.088864 1 Ts pz 80 -0.060340 1 Ts pz + + Vector 83 Occ=0.000000D+00 E= 3.416869D+00 Symmetry=b2 + MO Center= -7.7D-15, -2.1D-13, 3.1D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 3.755119 1 Ts py 88 -3.361947 1 Ts py + 82 -1.723692 1 Ts py 91 1.475227 1 Ts py + 94 -0.458817 1 Ts py 73 0.359347 1 Ts py + 70 -0.190300 1 Ts py 76 0.175148 1 Ts py + 67 -0.088864 1 Ts py 79 -0.060340 1 Ts py + + Vector 84 Occ=0.000000D+00 E= 3.798567D+00 Symmetry=a1 + MO Center= -1.7D-13, 3.5D-13, -3.7D-12, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 10.116967 1 Ts s 24 -9.042124 1 Ts s + 22 -5.380622 1 Ts s 25 3.882035 1 Ts s + 21 1.561385 1 Ts s 19 1.435902 1 Ts s + 26 -1.263263 1 Ts s 20 -0.704114 1 Ts s + 18 -0.700194 1 Ts s 15 0.127216 1 Ts s + + Vector 85 Occ=0.000000D+00 E= 8.023514D+00 Symmetry=a1 + MO Center= -7.6D-14, -3.0D-14, 1.2D-12, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 3.534035 1 Ts d 2 170 -3.024926 1 Ts d 2 + 163 -2.040511 1 Ts d 0 160 -1.882652 1 Ts d 2 + 168 1.746557 1 Ts d 0 175 1.435061 1 Ts d 2 + 158 1.087021 1 Ts d 0 173 -0.828587 1 Ts d 0 + 145 0.391835 1 Ts d 2 180 -0.390238 1 Ts d 2 + + Vector 86 Occ=0.000000D+00 E= 8.027229D+00 Symmetry=b1 + MO Center= 9.9D-15, -9.1D-17, 2.6D-13, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 4.080599 1 Ts d 1 169 -3.492783 1 Ts d 1 + 159 -2.173635 1 Ts d 1 174 1.656751 1 Ts d 1 + 144 0.452431 1 Ts d 1 179 -0.450437 1 Ts d 1 + 154 0.242471 1 Ts d 1 149 -0.225297 1 Ts d 1 + 129 -0.080430 1 Ts d 1 134 -0.034959 1 Ts d 1 + + Vector 87 Occ=0.000000D+00 E= 8.027229D+00 Symmetry=a2 + MO Center= -3.3D-14, -9.3D-15, 2.9D-13, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 4.080599 1 Ts d -2 166 -3.492783 1 Ts d -2 + 156 -2.173635 1 Ts d -2 171 1.656751 1 Ts d -2 + 141 0.452431 1 Ts d -2 176 -0.450437 1 Ts d -2 + 151 0.242471 1 Ts d -2 146 -0.225297 1 Ts d -2 + 126 -0.080430 1 Ts d -2 131 -0.034959 1 Ts d -2 + + Vector 88 Occ=0.000000D+00 E= 8.039716D+00 Symmetry=b2 + MO Center= 4.4D-14, 3.0D-14, 1.6D-13, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 4.079885 1 Ts d -1 167 -3.492822 1 Ts d -1 + 157 -2.172526 1 Ts d -1 172 1.656466 1 Ts d -1 + 142 0.452289 1 Ts d -1 177 -0.450183 1 Ts d -1 + 152 0.241881 1 Ts d -1 147 -0.225090 1 Ts d -1 + 127 -0.080412 1 Ts d -1 132 -0.034971 1 Ts d -1 + + Vector 89 Occ=0.000000D+00 E= 8.039716D+00 Symmetry=a1 + MO Center= -8.5D-15, -5.6D-15, 4.2D-12, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 3.533226 1 Ts d 0 168 -3.024822 1 Ts d 0 + 165 2.040044 1 Ts d 2 158 -1.881432 1 Ts d 0 + 170 -1.746497 1 Ts d 2 173 1.434518 1 Ts d 0 + 160 -1.086317 1 Ts d 2 175 0.828274 1 Ts d 2 + 143 0.391687 1 Ts d 0 178 -0.389864 1 Ts d 0 + + Vector 90 Occ=0.000000D+00 E= 8.646467D+00 Symmetry=b1 + MO Center= -8.4D-13, -2.1D-13, -3.1D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 243 1.559381 1 Ts f 3 241 -1.208058 1 Ts f 1 + 236 -0.937433 1 Ts f 3 250 -0.777635 1 Ts f 3 + 234 0.726232 1 Ts f 1 248 0.602436 1 Ts f 1 + 215 0.171725 1 Ts f 3 213 -0.133036 1 Ts f 1 + 208 0.070713 1 Ts f 3 229 -0.059613 1 Ts f 3 + + Vector 91 Occ=0.000000D+00 E= 8.648211D+00 Symmetry=a1 + MO Center= 2.0D-15, 1.8D-15, -8.0D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 242 1.559432 1 Ts f 2 240 -1.207972 1 Ts f 0 + 235 -0.937405 1 Ts f 2 249 -0.777713 1 Ts f 2 + 233 0.726135 1 Ts f 0 247 0.602435 1 Ts f 0 + 214 0.171725 1 Ts f 2 212 -0.133022 1 Ts f 0 + 207 0.070716 1 Ts f 2 228 -0.059643 1 Ts f 2 + + Vector 92 Occ=0.000000D+00 E= 8.648212D+00 Symmetry=b2 + MO Center= 2.8D-14, 4.8D-14, -4.3D-14, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 1.909923 1 Ts f -3 230 -1.148092 1 Ts f -3 + 244 -0.952509 1 Ts f -3 239 -0.493173 1 Ts f -1 + 232 0.296456 1 Ts f -1 246 0.245953 1 Ts f -1 + 209 0.210321 1 Ts f -3 202 0.086610 1 Ts f -3 + 223 -0.073049 1 Ts f -3 211 -0.054308 1 Ts f -1 + + Vector 93 Occ=0.000000D+00 E= 8.653506D+00 Symmetry=b1 + MO Center= 9.9D-15, 1.4D-15, -2.0D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 241 1.559342 1 Ts f 1 243 1.208028 1 Ts f 3 + 234 -0.937171 1 Ts f 1 248 -0.777837 1 Ts f 1 + 236 -0.726030 1 Ts f 3 250 -0.602593 1 Ts f 3 + 213 0.171698 1 Ts f 1 215 0.133015 1 Ts f 3 + 206 0.070712 1 Ts f 1 227 -0.059727 1 Ts f 1 + + Vector 94 Occ=0.000000D+00 E= 8.653506D+00 Symmetry=a2 + MO Center= -7.2D-14, -1.4D-16, -3.8D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 238 1.972531 1 Ts f -2 231 -1.185499 1 Ts f -2 + 245 -0.983946 1 Ts f -2 210 0.217194 1 Ts f -2 + 203 0.089450 1 Ts f -2 224 -0.075553 1 Ts f -2 + 217 -0.055691 1 Ts f -2 196 0.040420 1 Ts f -2 + + Vector 95 Occ=0.000000D+00 E= 8.662464D+00 Symmetry=b2 + MO Center= -3.7D-18, -1.1D-12, -1.6D-13, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 1.909826 1 Ts f -1 232 -1.147435 1 Ts f -1 + 246 -0.953035 1 Ts f -1 237 0.493149 1 Ts f -3 + 230 -0.296287 1 Ts f -3 244 -0.246089 1 Ts f -3 + 211 0.210252 1 Ts f -1 204 0.086607 1 Ts f -1 + 225 -0.073329 1 Ts f -1 209 0.054291 1 Ts f -3 + + Vector 96 Occ=0.000000D+00 E= 8.662464D+00 Symmetry=a1 + MO Center= -1.3D-20, -2.2D-14, -2.0D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 240 1.559353 1 Ts f 0 242 1.207911 1 Ts f 2 + 233 -0.936869 1 Ts f 0 247 -0.778143 1 Ts f 0 + 235 -0.725720 1 Ts f 2 249 -0.602768 1 Ts f 2 + 212 0.171669 1 Ts f 0 214 0.132979 1 Ts f 2 + 205 0.070713 1 Ts f 0 226 -0.059872 1 Ts f 0 + + Vector 97 Occ=0.000000D+00 E= 2.049694D+01 Symmetry=b1 + MO Center= -4.5D-15, 2.6D-15, 6.4D-14, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -6.926365 1 Ts px 78 6.725349 1 Ts px + 84 4.283819 1 Ts px 75 -3.036122 1 Ts px + 87 -1.965278 1 Ts px 90 0.560483 1 Ts px + 66 0.402367 1 Ts px 72 0.295402 1 Ts px + 93 -0.160564 1 Ts px 63 -0.060119 1 Ts px + + Vector 98 Occ=0.000000D+00 E= 2.050917D+01 Symmetry=a1 + MO Center= 3.3D-13, -2.6D-13, 4.8D-12, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -6.926550 1 Ts pz 80 6.724884 1 Ts pz + 86 4.284462 1 Ts pz 77 -3.035556 1 Ts pz + 89 -1.965658 1 Ts pz 92 0.560443 1 Ts pz + 68 0.402302 1 Ts pz 74 0.295155 1 Ts pz + 95 -0.160524 1 Ts pz 65 -0.060101 1 Ts pz + + Vector 99 Occ=0.000000D+00 E= 2.050917D+01 Symmetry=b2 + MO Center= -3.2D-15, -9.5D-16, 8.2D-14, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -6.926550 1 Ts py 79 6.724884 1 Ts py + 85 4.284462 1 Ts py 76 -3.035556 1 Ts py + 88 -1.965658 1 Ts py 91 0.560443 1 Ts py + 67 0.402302 1 Ts py 73 0.295155 1 Ts py + 94 -0.160524 1 Ts py 64 -0.060101 1 Ts py + + Vector 100 Occ=0.000000D+00 E= 2.101403D+01 Symmetry=a1 + MO Center= 4.6D-15, -1.1D-15, -4.3D-12, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 20.963188 1 Ts s 22 -20.601891 1 Ts s + 23 12.962619 1 Ts s 20 -11.112129 1 Ts s + 24 -6.767488 1 Ts s 19 3.847322 1 Ts s + 17 1.835559 1 Ts s 18 -1.809082 1 Ts s + 25 1.807808 1 Ts s 16 -0.602486 1 Ts s + + Vector 101 Occ=0.000000D+00 E= 2.684404D+01 Symmetry=a1 + MO Center= -2.7D-14, 1.6D-14, -3.4D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 5.351387 1 Ts d 2 155 -4.362093 1 Ts d 2 + 165 -3.851564 1 Ts d 2 158 -3.089837 1 Ts d 0 + 153 2.518629 1 Ts d 0 163 2.223854 1 Ts d 0 + 170 1.904019 1 Ts d 2 150 1.589690 1 Ts d 2 + 168 -1.099361 1 Ts d 0 148 -0.917871 1 Ts d 0 + + Vector 102 Occ=0.000000D+00 E= 2.684686D+01 Symmetry=b1 + MO Center= -3.3D-13, 7.7D-19, 2.5D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 6.179375 1 Ts d 1 154 -5.036887 1 Ts d 1 + 164 -4.447586 1 Ts d 1 169 2.198658 1 Ts d 1 + 149 1.835539 1 Ts d 1 174 -0.819242 1 Ts d 1 + 139 0.435746 1 Ts d 1 134 -0.253035 1 Ts d 1 + 179 0.211549 1 Ts d 1 144 -0.206252 1 Ts d 1 + + Vector 103 Occ=0.000000D+00 E= 2.684686D+01 Symmetry=a2 + MO Center= -2.5D-14, 2.2D-13, 1.1D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 6.179375 1 Ts d -2 151 -5.036887 1 Ts d -2 + 161 -4.447586 1 Ts d -2 166 2.198658 1 Ts d -2 + 146 1.835539 1 Ts d -2 171 -0.819242 1 Ts d -2 + 136 0.435746 1 Ts d -2 131 -0.253035 1 Ts d -2 + 176 0.211549 1 Ts d -2 141 -0.206252 1 Ts d -2 + + Vector 104 Occ=0.000000D+00 E= 2.685561D+01 Symmetry=b2 + MO Center= 4.0D-24, 2.6D-13, -1.9D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 6.179483 1 Ts d -1 152 -5.036547 1 Ts d -1 + 162 -4.448033 1 Ts d -1 167 2.198970 1 Ts d -1 + 147 1.835202 1 Ts d -1 172 -0.819293 1 Ts d -1 + 137 0.435689 1 Ts d -1 132 -0.253001 1 Ts d -1 + 177 0.211538 1 Ts d -1 142 -0.206127 1 Ts d -1 + + Vector 105 Occ=0.000000D+00 E= 2.685561D+01 Symmetry=a1 + MO Center= -3.8D-15, -9.6D-15, -6.3D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 158 5.351497 1 Ts d 0 153 -4.361703 1 Ts d 0 + 163 -3.852044 1 Ts d 0 160 3.089901 1 Ts d 2 + 155 -2.518403 1 Ts d 2 165 -2.224131 1 Ts d 2 + 168 1.904331 1 Ts d 0 148 1.589304 1 Ts d 0 + 170 1.099542 1 Ts d 2 150 0.917648 1 Ts d 2 + + Vector 106 Occ=0.000000D+00 E= 3.017726D+01 Symmetry=b1 + MO Center= 3.3D-14, -2.6D-17, -4.5D-14, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 236 2.217278 1 Ts f 3 229 -1.851935 1 Ts f 3 + 234 -1.717743 1 Ts f 1 227 1.434710 1 Ts f 1 + 243 -1.282691 1 Ts f 3 241 0.993711 1 Ts f 1 + 222 0.399556 1 Ts f 3 250 0.391301 1 Ts f 3 + 220 -0.309539 1 Ts f 1 248 -0.303144 1 Ts f 1 + + Vector 107 Occ=0.000000D+00 E= 3.017844D+01 Symmetry=a1 + MO Center= 1.2D-14, -3.2D-15, 1.4D-13, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 2.217381 1 Ts f 2 228 -1.851993 1 Ts f 2 + 233 -1.717637 1 Ts f 0 226 1.434599 1 Ts f 0 + 242 -1.282771 1 Ts f 2 240 0.993666 1 Ts f 0 + 221 0.399557 1 Ts f 2 249 0.391330 1 Ts f 2 + 219 -0.309507 1 Ts f 0 247 -0.303134 1 Ts f 0 + + Vector 108 Occ=0.000000D+00 E= 3.017844D+01 Symmetry=b2 + MO Center= 5.6D-17, 1.4D-15, -3.8D-15, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 2.715750 1 Ts f -3 223 -2.268239 1 Ts f -3 + 237 -1.571081 1 Ts f -3 232 -0.701254 1 Ts f -1 + 225 0.585699 1 Ts f -1 216 0.489360 1 Ts f -3 + 244 0.479284 1 Ts f -3 239 0.405681 1 Ts f -1 + 202 0.243723 1 Ts f -3 218 -0.126361 1 Ts f -1 + + Vector 109 Occ=0.000000D+00 E= 3.018200D+01 Symmetry=b1 + MO Center= 3.3D-15, 2.2D-17, -1.2D-13, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 2.217329 1 Ts f 1 227 -1.851865 1 Ts f 1 + 236 1.717783 1 Ts f 3 229 -1.434656 1 Ts f 3 + 241 -1.282805 1 Ts f 1 243 -0.993800 1 Ts f 3 + 220 0.399496 1 Ts f 1 248 0.391355 1 Ts f 1 + 222 0.309493 1 Ts f 3 250 0.303186 1 Ts f 3 + + Vector 110 Occ=0.000000D+00 E= 3.018200D+01 Symmetry=a2 + MO Center= 6.8D-16, -2.6D-18, -4.7D-14, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 231 2.804876 1 Ts f -2 224 -2.342572 1 Ts f -2 + 238 -1.622722 1 Ts f -2 217 0.505354 1 Ts f -2 + 245 0.495055 1 Ts f -2 203 0.251709 1 Ts f -2 + 210 0.105275 1 Ts f -2 196 0.047005 1 Ts f -2 + + Vector 111 Occ=0.000000D+00 E= 3.018798D+01 Symmetry=b2 + MO Center= 2.8D-22, -2.6D-16, -1.3D-13, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 2.715878 1 Ts f -1 225 -2.268067 1 Ts f -1 + 239 -1.571368 1 Ts f -1 230 0.701287 1 Ts f -3 + 223 -0.585654 1 Ts f -3 218 0.489212 1 Ts f -1 + 246 0.479421 1 Ts f -1 237 -0.405754 1 Ts f -3 + 204 0.243702 1 Ts f -1 216 0.126323 1 Ts f -3 + + Vector 112 Occ=0.000000D+00 E= 3.018798D+01 Symmetry=a1 + MO Center= 1.3D-19, -5.4D-15, 1.6D-13, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.217485 1 Ts f 0 226 -1.851853 1 Ts f 0 + 235 1.717718 1 Ts f 2 228 -1.434490 1 Ts f 2 + 240 -1.283005 1 Ts f 0 242 -0.993847 1 Ts f 2 + 219 0.399437 1 Ts f 0 247 0.391442 1 Ts f 0 + 221 0.309413 1 Ts f 2 249 0.303221 1 Ts f 2 + + Vector 113 Occ=0.000000D+00 E= 8.010854D+01 Symmetry=a1 + MO Center= 7.6D-14, 3.5D-15, 1.4D-14, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 6.503846 1 Ts d 2 155 -6.380696 1 Ts d 2 + 160 4.289197 1 Ts d 2 148 -3.755289 1 Ts d 0 + 145 -3.684787 1 Ts d 2 153 3.684183 1 Ts d 0 + 158 -2.476561 1 Ts d 0 165 -2.225337 1 Ts d 2 + 143 2.127578 1 Ts d 0 163 1.284899 1 Ts d 0 + + Vector 114 Occ=0.000000D+00 E= 8.011034D+01 Symmetry=b1 + MO Center= 2.3D-16, -2.6D-17, 8.3D-14, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 7.510143 1 Ts d 1 154 -7.367993 1 Ts d 1 + 159 4.952909 1 Ts d 1 144 -4.254880 1 Ts d 1 + 164 -2.569700 1 Ts d 1 169 1.114434 1 Ts d 1 + 139 0.881545 1 Ts d 1 174 -0.405468 1 Ts d 1 + 129 0.379712 1 Ts d 1 134 -0.282913 1 Ts d 1 + + Vector 115 Occ=0.000000D+00 E= 8.011034D+01 Symmetry=a2 + MO Center= 3.4D-18, 5.9D-17, 4.4D-14, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 7.510143 1 Ts d -2 151 -7.367993 1 Ts d -2 + 156 4.952909 1 Ts d -2 141 -4.254880 1 Ts d -2 + 161 -2.569700 1 Ts d -2 166 1.114434 1 Ts d -2 + 136 0.881545 1 Ts d -2 171 -0.405468 1 Ts d -2 + 126 0.379712 1 Ts d -2 131 -0.282913 1 Ts d -2 + + Vector 116 Occ=0.000000D+00 E= 8.011581D+01 Symmetry=b2 + MO Center= -1.4D-15, -6.3D-16, 1.2D-14, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 7.510138 1 Ts d -1 152 -7.368158 1 Ts d -1 + 157 4.953143 1 Ts d -1 142 -4.254785 1 Ts d -1 + 162 -2.569877 1 Ts d -1 167 1.114515 1 Ts d -1 + 137 0.881491 1 Ts d -1 172 -0.405486 1 Ts d -1 + 127 0.379702 1 Ts d -1 132 -0.282897 1 Ts d -1 + + Vector 117 Occ=0.000000D+00 E= 8.011581D+01 Symmetry=a1 + MO Center= 3.9D-14, -3.8D-14, 5.3D-13, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 6.503844 1 Ts d 0 153 -6.380889 1 Ts d 0 + 158 4.289465 1 Ts d 0 150 3.755288 1 Ts d 2 + 143 -3.684681 1 Ts d 0 155 -3.684294 1 Ts d 2 + 160 2.476716 1 Ts d 2 163 -2.225536 1 Ts d 0 + 145 -2.127517 1 Ts d 2 165 -1.285013 1 Ts d 2 + + Vector 118 Occ=0.000000D+00 E= 8.287039D+01 Symmetry=a1 + MO Center= -1.3D-16, -3.6D-16, 3.3D-13, r^2= 9.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 34.950450 1 Ts s 21 -29.083497 1 Ts s + 19 -27.745729 1 Ts s 22 17.811065 1 Ts s + 18 11.588764 1 Ts s 23 -7.459270 1 Ts s + 17 -4.076638 1 Ts s 24 3.382078 1 Ts s + 16 2.404503 1 Ts s 15 -1.329027 1 Ts s + + Vector 119 Occ=0.000000D+00 E= 8.794746D+01 Symmetry=b1 + MO Center= -7.4D-14, -5.1D-16, -4.4D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 229 -2.563625 1 Ts f 3 222 2.515211 1 Ts f 3 + 227 1.986091 1 Ts f 1 220 -1.948584 1 Ts f 1 + 236 1.573606 1 Ts f 3 234 -1.219103 1 Ts f 1 + 215 -0.992938 1 Ts f 3 213 0.769248 1 Ts f 1 + 243 -0.671946 1 Ts f 3 241 0.520570 1 Ts f 1 + + Vector 120 Occ=0.000000D+00 E= 8.794822D+01 Symmetry=a1 + MO Center= -1.1D-15, -3.9D-16, -1.6D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 -2.563750 1 Ts f 2 221 2.515324 1 Ts f 2 + 226 1.985951 1 Ts f 0 219 -1.948439 1 Ts f 0 + 235 1.573689 1 Ts f 2 233 -1.219022 1 Ts f 0 + 214 -0.992978 1 Ts f 2 212 0.769188 1 Ts f 0 + 242 -0.671984 1 Ts f 2 240 0.520537 1 Ts f 0 + + Vector 121 Occ=0.000000D+00 E= 8.794822D+01 Symmetry=b2 + MO Center= 1.9D-17, -9.4D-16, 3.5D-15, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 223 -3.139970 1 Ts f -3 216 3.080661 1 Ts f -3 + 230 1.927386 1 Ts f -3 209 -1.216157 1 Ts f -3 + 237 -0.823017 1 Ts f -3 225 0.810802 1 Ts f -1 + 218 -0.795487 1 Ts f -1 232 -0.497689 1 Ts f -1 + 211 0.314035 1 Ts f -1 244 0.230265 1 Ts f -3 + + Vector 122 Occ=0.000000D+00 E= 8.795048D+01 Symmetry=b1 + MO Center= -3.0D-14, 5.5D-17, 2.0D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 -2.563663 1 Ts f 1 220 2.515211 1 Ts f 1 + 229 -1.986121 1 Ts f 3 222 1.948583 1 Ts f 3 + 234 1.573655 1 Ts f 1 236 1.219142 1 Ts f 3 + 213 -0.992921 1 Ts f 1 215 -0.769235 1 Ts f 3 + 241 -0.671978 1 Ts f 1 243 -0.520595 1 Ts f 3 + + Vector 123 Occ=0.000000D+00 E= 8.795048D+01 Symmetry=a2 + MO Center= 4.8D-15, 1.4D-17, -5.3D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 224 -3.242999 1 Ts f -2 217 3.181708 1 Ts f -2 + 231 1.990652 1 Ts f -2 210 -1.256031 1 Ts f -2 + 238 -0.850044 1 Ts f -2 245 0.237828 1 Ts f -2 + 196 -0.187790 1 Ts f -2 203 -0.121550 1 Ts f -2 + + Vector 124 Occ=0.000000D+00 E= 8.795427D+01 Symmetry=b2 + MO Center= -2.3D-20, 2.0D-14, -2.0D-14, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 225 -3.140056 1 Ts f -1 218 3.080652 1 Ts f -1 + 232 1.927504 1 Ts f -1 211 -1.216113 1 Ts f -1 + 239 -0.823097 1 Ts f -1 223 -0.810824 1 Ts f -3 + 216 0.795484 1 Ts f -3 230 0.497719 1 Ts f -3 + 209 -0.314024 1 Ts f -3 246 0.230293 1 Ts f -1 + + Vector 125 Occ=0.000000D+00 E= 8.795427D+01 Symmetry=a1 + MO Center= -7.1D-19, 1.9D-15, -1.2D-13, r^2= 6.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 226 -2.563820 1 Ts f 0 219 2.515317 1 Ts f 0 + 228 -1.986005 1 Ts f 2 221 1.948433 1 Ts f 2 + 233 1.573785 1 Ts f 0 235 1.219097 1 Ts f 2 + 212 -0.992942 1 Ts f 0 214 -0.769160 1 Ts f 2 + 240 -0.672049 1 Ts f 0 242 -0.520587 1 Ts f 2 + + Vector 126 Occ=0.000000D+00 E= 9.008092D+01 Symmetry=b1 + MO Center= 9.9D-17, -1.3D-17, -5.9D-14, r^2= 7.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 9.953240 1 Ts px 78 -8.129201 1 Ts px + 72 -7.719560 1 Ts px 81 4.811269 1 Ts px + 69 2.710220 1 Ts px 84 -2.056419 1 Ts px + 87 0.832140 1 Ts px 63 0.289197 1 Ts px + 60 -0.239021 1 Ts px 90 -0.230942 1 Ts px + + Vector 127 Occ=0.000000D+00 E= 9.008755D+01 Symmetry=a1 + MO Center= -1.0D-14, 1.6D-15, -7.5D-13, r^2= 7.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 9.953322 1 Ts pz 80 -8.129463 1 Ts pz + 74 -7.719491 1 Ts pz 83 4.811544 1 Ts pz + 71 2.710143 1 Ts pz 86 -2.056589 1 Ts pz + 89 0.832209 1 Ts pz 65 0.289187 1 Ts pz + 62 -0.239015 1 Ts pz 92 -0.230946 1 Ts pz + + Vector 128 Occ=0.000000D+00 E= 9.008755D+01 Symmetry=b2 + MO Center= -1.6D-18, -4.0D-17, 4.6D-15, r^2= 7.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 9.953322 1 Ts py 79 -8.129463 1 Ts py + 73 -7.719491 1 Ts py 82 4.811544 1 Ts py + 70 2.710143 1 Ts py 85 -2.056589 1 Ts py + 88 0.832209 1 Ts py 64 0.289187 1 Ts py + 61 -0.239015 1 Ts py 91 -0.230946 1 Ts py + + Vector 129 Occ=0.000000D+00 E= 2.180958D+02 Symmetry=a1 + MO Center= 6.2D-17, -2.7D-17, -2.2D-14, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 7.248960 1 Ts d 2 150 -6.503492 1 Ts d 2 + 140 -5.100897 1 Ts d 2 155 4.303143 1 Ts d 2 + 143 -4.185561 1 Ts d 0 148 3.755126 1 Ts d 0 + 138 2.945266 1 Ts d 0 153 -2.484641 1 Ts d 0 + 160 -2.390147 1 Ts d 2 135 1.678687 1 Ts d 2 + + Vector 130 Occ=0.000000D+00 E= 2.180969D+02 Symmetry=b1 + MO Center= -1.1D-15, -2.9D-26, 4.5D-14, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 8.370573 1 Ts d 1 149 -7.509776 1 Ts d 1 + 139 -5.890135 1 Ts d 1 154 4.968978 1 Ts d 1 + 159 -2.759986 1 Ts d 1 134 1.938418 1 Ts d 1 + 164 1.341354 1 Ts d 1 169 -0.577814 1 Ts d 1 + 124 0.363728 1 Ts d 1 129 -0.218397 1 Ts d 1 + + Vector 131 Occ=0.000000D+00 E= 2.180969D+02 Symmetry=a2 + MO Center= -3.9D-16, 5.4D-16, -1.3D-13, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 8.370573 1 Ts d -2 146 -7.509776 1 Ts d -2 + 136 -5.890135 1 Ts d -2 151 4.968978 1 Ts d -2 + 156 -2.759986 1 Ts d -2 131 1.938418 1 Ts d -2 + 161 1.341354 1 Ts d -2 166 -0.577814 1 Ts d -2 + 121 0.363728 1 Ts d -2 126 -0.218397 1 Ts d -2 + + Vector 132 Occ=0.000000D+00 E= 2.181003D+02 Symmetry=b2 + MO Center= -4.2D-13, 3.2D-15, 2.1D-13, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 8.370602 1 Ts d -1 147 -7.509850 1 Ts d -1 + 137 -5.890121 1 Ts d -1 152 4.969062 1 Ts d -1 + 157 -2.760051 1 Ts d -1 132 1.938401 1 Ts d -1 + 162 1.341394 1 Ts d -1 167 -0.577831 1 Ts d -1 + 122 0.363726 1 Ts d -1 127 -0.218392 1 Ts d -1 + + Vector 133 Occ=0.000000D+00 E= 2.181003D+02 Symmetry=a1 + MO Center= -1.1D-16, -8.1D-17, 7.0D-14, r^2= 3.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 7.248993 1 Ts d 0 148 -6.503576 1 Ts d 0 + 138 -5.100882 1 Ts d 0 153 4.303238 1 Ts d 0 + 145 4.185580 1 Ts d 2 150 -3.755175 1 Ts d 2 + 140 -2.945257 1 Ts d 2 155 2.484697 1 Ts d 2 + 158 -2.390221 1 Ts d 0 133 1.678667 1 Ts d 0 + + Vector 134 Occ=0.000000D+00 E= 2.342574D+02 Symmetry=b1 + MO Center= 6.0D-15, -3.0D-19, -3.2D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 215 2.648660 1 Ts f 3 222 -2.517068 1 Ts f 3 + 213 -2.052024 1 Ts f 1 220 1.950075 1 Ts f 1 + 229 1.630039 1 Ts f 3 208 -1.367499 1 Ts f 3 + 227 -1.262857 1 Ts f 1 206 1.059457 1 Ts f 1 + 236 -0.826441 1 Ts f 3 234 0.640277 1 Ts f 1 + + Vector 135 Occ=0.000000D+00 E= 2.342578D+02 Symmetry=a1 + MO Center= -6.0D-19, -1.3D-16, 3.2D-15, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 2.648799 1 Ts f 2 221 -2.517203 1 Ts f 2 + 212 -2.051846 1 Ts f 0 219 1.949907 1 Ts f 0 + 228 1.630128 1 Ts f 2 207 -1.367570 1 Ts f 2 + 226 -1.262750 1 Ts f 0 205 1.059364 1 Ts f 0 + 235 -0.826487 1 Ts f 2 233 0.640224 1 Ts f 0 + + Vector 136 Occ=0.000000D+00 E= 2.342579D+02 Symmetry=b2 + MO Center= -2.9D-19, 9.4D-17, 2.8D-15, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 209 3.244140 1 Ts f -3 216 -3.082967 1 Ts f -3 + 223 1.996514 1 Ts f -3 202 -1.674944 1 Ts f -3 + 230 -1.012248 1 Ts f -3 211 -0.837712 1 Ts f -1 + 218 0.796093 1 Ts f -1 225 -0.515546 1 Ts f -1 + 204 0.432509 1 Ts f -1 237 0.411481 1 Ts f -3 + + Vector 137 Occ=0.000000D+00 E= 2.342593D+02 Symmetry=b1 + MO Center= -9.6D-15, 3.9D-19, -6.7D-15, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 2.648663 1 Ts f 1 220 -2.517081 1 Ts f 1 + 215 2.052026 1 Ts f 3 222 -1.950084 1 Ts f 3 + 227 1.630055 1 Ts f 1 206 -1.367496 1 Ts f 1 + 229 1.262869 1 Ts f 3 208 -1.059454 1 Ts f 3 + 234 -0.826453 1 Ts f 1 236 -0.640286 1 Ts f 3 + + Vector 138 Occ=0.000000D+00 E= 2.342593D+02 Symmetry=a2 + MO Center= 4.2D-13, -1.5D-17, 1.2D-13, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 210 3.350556 1 Ts f -2 217 -3.184105 1 Ts f -2 + 224 2.062018 1 Ts f -2 203 -1.729881 1 Ts f -2 + 231 -1.045462 1 Ts f -2 238 0.424985 1 Ts f -2 + 245 -0.119561 1 Ts f -2 189 -0.102405 1 Ts f -2 + 196 -0.051583 1 Ts f -2 + + Vector 139 Occ=0.000000D+00 E= 2.342616D+02 Symmetry=b2 + MO Center= -1.8D-22, 2.8D-17, -2.0D-13, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 3.244147 1 Ts f -1 218 -3.082998 1 Ts f -1 + 225 1.996553 1 Ts f -1 204 -1.674934 1 Ts f -1 + 232 -1.012277 1 Ts f -1 209 0.837714 1 Ts f -3 + 216 -0.796101 1 Ts f -3 223 0.515556 1 Ts f -3 + 202 -0.432507 1 Ts f -3 239 0.411497 1 Ts f -1 + + Vector 140 Occ=0.000000D+00 E= 2.342616D+02 Symmetry=a1 + MO Center= -8.5D-24, -3.4D-16, -3.6D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 212 2.648805 1 Ts f 0 219 -2.517229 1 Ts f 0 + 214 2.051850 1 Ts f 2 221 -1.949927 1 Ts f 2 + 226 1.630160 1 Ts f 0 205 -1.367562 1 Ts f 0 + 228 1.262775 1 Ts f 2 207 -1.059358 1 Ts f 2 + 233 -0.826511 1 Ts f 0 235 -0.640242 1 Ts f 2 + + Vector 141 Occ=0.000000D+00 E= 2.676591D+02 Symmetry=a1 + MO Center= -3.1D-17, -3.7D-17, -1.2D-13, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 41.045944 1 Ts s 18 -36.112672 1 Ts s + 20 -33.110271 1 Ts s 17 23.316376 1 Ts s + 21 19.340103 1 Ts s 22 -10.125541 1 Ts s + 16 -8.515950 1 Ts s 23 3.895064 1 Ts s + 15 2.951911 1 Ts s 14 -1.755307 1 Ts s + + Vector 142 Occ=0.000000D+00 E= 3.229065D+02 Symmetry=b1 + MO Center= 5.2D-18, -2.8D-19, -1.1D-14, r^2= 2.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -10.059097 1 Ts px 69 9.381864 1 Ts px + 75 7.629784 1 Ts px 66 -5.424324 1 Ts px + 78 -4.466416 1 Ts px 81 2.307742 1 Ts px + 63 1.177182 1 Ts px 84 -0.941445 1 Ts px + 87 0.381122 1 Ts px 57 0.314494 1 Ts px + + Vector 143 Occ=0.000000D+00 E= 3.229101D+02 Symmetry=a1 + MO Center= -2.9D-19, 1.6D-17, 1.0D-13, r^2= 2.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -10.059149 1 Ts pz 71 9.381873 1 Ts pz + 77 7.629859 1 Ts pz 68 -5.424310 1 Ts pz + 80 -4.466487 1 Ts pz 83 2.307791 1 Ts pz + 65 1.177173 1 Ts pz 86 -0.941471 1 Ts pz + 89 0.381132 1 Ts pz 59 0.314493 1 Ts pz + + Vector 144 Occ=0.000000D+00 E= 3.229101D+02 Symmetry=b2 + MO Center= -4.7D-19, 6.2D-18, -1.6D-14, r^2= 2.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -10.059149 1 Ts py 70 9.381873 1 Ts py + 76 7.629859 1 Ts py 67 -5.424310 1 Ts py + 79 -4.466487 1 Ts py 82 2.307791 1 Ts py + 64 1.177173 1 Ts py 85 -0.941471 1 Ts py + 88 0.381132 1 Ts py 58 0.314493 1 Ts py + + Vector 145 Occ=0.000000D+00 E= 5.487739D+02 Symmetry=a1 + MO Center= -1.7D-18, -3.6D-18, -3.6D-15, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 6.752062 1 Ts d 2 145 -5.795406 1 Ts d 2 + 135 -5.528580 1 Ts d 2 150 4.033883 1 Ts d 2 + 138 -3.898694 1 Ts d 0 143 3.346313 1 Ts d 0 + 133 3.192246 1 Ts d 0 155 -2.392170 1 Ts d 2 + 148 -2.329196 1 Ts d 0 130 2.295418 1 Ts d 2 + + Vector 146 Occ=0.000000D+00 E= 5.487746D+02 Symmetry=b1 + MO Center= 1.8D-16, -4.5D-19, 1.5D-14, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 7.796809 1 Ts d 1 144 -6.692133 1 Ts d 1 + 134 -6.384014 1 Ts d 1 149 4.658052 1 Ts d 1 + 154 -2.762316 1 Ts d 1 129 2.650585 1 Ts d 1 + 159 1.489575 1 Ts d 1 164 -0.725461 1 Ts d 1 + 169 0.315527 1 Ts d 1 119 0.274805 1 Ts d 1 + + Vector 147 Occ=0.000000D+00 E= 5.487746D+02 Symmetry=a2 + MO Center= 5.4D-17, -3.8D-17, 5.9D-16, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 7.796809 1 Ts d -2 141 -6.692133 1 Ts d -2 + 131 -6.384014 1 Ts d -2 146 4.658052 1 Ts d -2 + 151 -2.762316 1 Ts d -2 126 2.650585 1 Ts d -2 + 156 1.489575 1 Ts d -2 161 -0.725461 1 Ts d -2 + 166 0.315527 1 Ts d -2 116 0.274805 1 Ts d -2 + + Vector 148 Occ=0.000000D+00 E= 5.487768D+02 Symmetry=b2 + MO Center= 3.2D-18, 2.6D-18, -5.4D-15, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 7.796822 1 Ts d -1 142 -6.692157 1 Ts d -1 + 132 -6.384015 1 Ts d -1 147 4.658078 1 Ts d -1 + 152 -2.762338 1 Ts d -1 127 2.650581 1 Ts d -1 + 157 1.489590 1 Ts d -1 162 -0.725470 1 Ts d -1 + 167 0.315531 1 Ts d -1 117 0.274805 1 Ts d -1 + + Vector 149 Occ=0.000000D+00 E= 5.487768D+02 Symmetry=a1 + MO Center= -4.1D-19, -3.0D-17, 3.9D-15, r^2= 1.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.752078 1 Ts d 0 143 -5.795433 1 Ts d 0 + 133 -5.528581 1 Ts d 0 148 4.033913 1 Ts d 0 + 140 3.898703 1 Ts d 2 145 -3.346329 1 Ts d 2 + 135 -3.192246 1 Ts d 2 153 -2.392195 1 Ts d 0 + 150 2.329213 1 Ts d 2 128 2.295413 1 Ts d 0 + + Vector 150 Occ=0.000000D+00 E= 6.009233D+02 Symmetry=b1 + MO Center= 1.2D-17, -2.0D-18, -6.3D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 208 2.289584 1 Ts f 3 215 -2.096187 1 Ts f 3 + 206 -1.773892 1 Ts f 1 213 1.624054 1 Ts f 1 + 222 1.452582 1 Ts f 3 201 -1.428229 1 Ts f 3 + 220 -1.125411 1 Ts f 1 199 1.106543 1 Ts f 1 + 229 -0.838887 1 Ts f 3 227 0.649941 1 Ts f 1 + + Vector 151 Occ=0.000000D+00 E= 6.009236D+02 Symmetry=a1 + MO Center= 1.5D-17, 4.8D-17, 7.4D-16, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 2.289726 1 Ts f 2 214 -2.096317 1 Ts f 2 + 205 -1.773710 1 Ts f 0 212 1.623888 1 Ts f 0 + 221 1.452672 1 Ts f 2 200 -1.428317 1 Ts f 2 + 219 -1.125296 1 Ts f 0 198 1.106429 1 Ts f 0 + 228 -0.838940 1 Ts f 2 226 0.649875 1 Ts f 0 + + Vector 152 Occ=0.000000D+00 E= 6.009236D+02 Symmetry=b2 + MO Center= -3.0D-17, -5.3D-18, 8.3D-17, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 2.804367 1 Ts f -3 209 -2.567488 1 Ts f -3 + 216 1.779177 1 Ts f -3 195 -1.749347 1 Ts f -3 + 223 -1.027501 1 Ts f -3 204 -0.724165 1 Ts f -1 + 211 0.662996 1 Ts f -1 230 0.509545 1 Ts f -3 + 218 -0.459432 1 Ts f -1 197 0.451730 1 Ts f -1 + + Vector 153 Occ=0.000000D+00 E= 6.009245D+02 Symmetry=b1 + MO Center= 3.7D-19, -2.4D-18, -1.5D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 2.289586 1 Ts f 1 213 -2.096191 1 Ts f 1 + 208 1.773893 1 Ts f 3 215 -1.624057 1 Ts f 3 + 220 1.452586 1 Ts f 1 199 -1.428228 1 Ts f 1 + 222 1.125414 1 Ts f 3 201 -1.106543 1 Ts f 3 + 227 -0.838890 1 Ts f 1 229 -0.649944 1 Ts f 3 + + Vector 154 Occ=0.000000D+00 E= 6.009245D+02 Symmetry=a2 + MO Center= 2.2D-18, 3.2D-19, -6.2D-16, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 2.896360 1 Ts f -2 210 -2.651712 1 Ts f -2 + 217 1.837542 1 Ts f -2 196 -1.806730 1 Ts f -2 + 224 -1.061209 1 Ts f -2 231 0.526262 1 Ts f -2 + 238 -0.215774 1 Ts f -2 245 0.061477 1 Ts f -2 + 182 -0.039121 1 Ts f -2 + + Vector 155 Occ=0.000000D+00 E= 6.009260D+02 Symmetry=b2 + MO Center= -2.0D-19, -2.2D-15, 5.5D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 2.804371 1 Ts f -1 211 -2.567497 1 Ts f -1 + 218 1.779187 1 Ts f -1 197 -1.749346 1 Ts f -1 + 225 -1.027510 1 Ts f -1 202 0.724166 1 Ts f -3 + 209 -0.662998 1 Ts f -3 232 0.509551 1 Ts f -1 + 216 0.459435 1 Ts f -3 195 -0.451729 1 Ts f -3 + + Vector 156 Occ=0.000000D+00 E= 6.009260D+02 Symmetry=a1 + MO Center= 4.1D-22, 1.9D-16, -4.2D-15, r^2= 9.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 2.289729 1 Ts f 0 212 -2.096325 1 Ts f 0 + 207 1.773712 1 Ts f 2 214 -1.623894 1 Ts f 2 + 219 1.452681 1 Ts f 0 198 -1.428316 1 Ts f 0 + 221 1.125303 1 Ts f 2 200 -1.106428 1 Ts f 2 + 226 -0.838947 1 Ts f 0 228 -0.649881 1 Ts f 2 + + Vector 157 Occ=0.000000D+00 E= 7.473800D+02 Symmetry=a1 + MO Center= -8.7D-19, -3.6D-18, 3.1D-14, r^2= 1.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 41.891409 1 Ts s 18 -38.973985 1 Ts s + 19 30.531450 1 Ts s 16 -29.484718 1 Ts s + 20 -20.726665 1 Ts s 15 12.583940 1 Ts s + 21 10.987163 1 Ts s 22 -5.610360 1 Ts s + 14 -3.654701 1 Ts s 23 2.154006 1 Ts s + + Vector 158 Occ=0.000000D+00 E= 9.852106D+02 Symmetry=b1 + MO Center= -2.6D-18, -4.1D-18, -1.2D-14, r^2= 7.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 8.931871 1 Ts px 69 -8.264613 1 Ts px + 63 -6.313289 1 Ts px 72 6.186675 1 Ts px + 75 -4.022348 1 Ts px 78 2.219053 1 Ts px + 60 2.123882 1 Ts px 81 -1.137631 1 Ts px + 84 0.467403 1 Ts px 54 0.306721 1 Ts px + + Vector 159 Occ=0.000000D+00 E= 9.852127D+02 Symmetry=a1 + MO Center= -6.6D-19, 2.7D-19, -3.4D-14, r^2= 7.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 8.931878 1 Ts pz 71 -8.264627 1 Ts pz + 65 -6.313288 1 Ts pz 74 6.186693 1 Ts pz + 77 -4.022364 1 Ts pz 80 2.219066 1 Ts pz + 62 2.123880 1 Ts pz 83 -1.137639 1 Ts pz + 86 0.467407 1 Ts pz 56 0.306721 1 Ts pz + + Vector 160 Occ=0.000000D+00 E= 9.852127D+02 Symmetry=b2 + MO Center= -6.0D-17, 2.2D-17, -8.7D-16, r^2= 7.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 8.931878 1 Ts py 70 -8.264627 1 Ts py + 64 -6.313288 1 Ts py 73 6.186693 1 Ts py + 76 -4.022364 1 Ts py 79 2.219066 1 Ts py + 61 2.123880 1 Ts py 82 -1.137639 1 Ts py + 85 0.467407 1 Ts py 55 0.306721 1 Ts py + + Vector 161 Occ=0.000000D+00 E= 1.296777D+03 Symmetry=a1 + MO Center= -5.4D-18, -7.1D-19, -2.3D-15, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 5.692653 1 Ts d 2 130 -4.982746 1 Ts d 2 + 140 -4.777433 1 Ts d 2 145 3.446656 1 Ts d 2 + 133 -3.287030 1 Ts d 0 128 2.877118 1 Ts d 0 + 138 2.758567 1 Ts d 0 125 2.400363 1 Ts d 2 + 150 -2.260602 1 Ts d 2 143 -1.990155 1 Ts d 0 + + Vector 162 Occ=0.000000D+00 E= 1.296777D+03 Symmetry=b1 + MO Center= -7.0D-18, -2.3D-18, 4.7D-15, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 6.573498 1 Ts d 1 129 -5.753743 1 Ts d 1 + 139 -5.516664 1 Ts d 1 144 3.979971 1 Ts d 1 + 124 2.771779 1 Ts d 1 149 -2.610395 1 Ts d 1 + 154 1.531812 1 Ts d 1 159 -0.831306 1 Ts d 1 + 164 0.408505 1 Ts d 1 119 -0.219844 1 Ts d 1 + + Vector 163 Occ=0.000000D+00 E= 1.296777D+03 Symmetry=a2 + MO Center= -1.6D-16, 2.5D-17, 1.4D-16, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.573498 1 Ts d -2 126 -5.753743 1 Ts d -2 + 136 -5.516664 1 Ts d -2 141 3.979971 1 Ts d -2 + 121 2.771779 1 Ts d -2 146 -2.610395 1 Ts d -2 + 151 1.531812 1 Ts d -2 156 -0.831306 1 Ts d -2 + 161 0.408505 1 Ts d -2 116 -0.219844 1 Ts d -2 + + Vector 164 Occ=0.000000D+00 E= 1.296779D+03 Symmetry=b2 + MO Center= -1.4D-19, 4.8D-18, 1.4D-15, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 6.573503 1 Ts d -1 127 -5.753744 1 Ts d -1 + 137 -5.516671 1 Ts d -1 142 3.979979 1 Ts d -1 + 122 2.771778 1 Ts d -1 147 -2.610402 1 Ts d -1 + 152 1.531817 1 Ts d -1 157 -0.831310 1 Ts d -1 + 162 0.408507 1 Ts d -1 117 -0.219843 1 Ts d -1 + + Vector 165 Occ=0.000000D+00 E= 1.296779D+03 Symmetry=a1 + MO Center= 1.7D-19, -2.9D-18, 1.0D-15, r^2= 5.7D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 5.692658 1 Ts d 0 128 -4.982747 1 Ts d 0 + 138 -4.777441 1 Ts d 0 143 3.446665 1 Ts d 0 + 135 3.287033 1 Ts d 2 130 -2.877118 1 Ts d 2 + 140 -2.758572 1 Ts d 2 123 2.400362 1 Ts d 0 + 148 -2.260610 1 Ts d 0 145 1.990160 1 Ts d 2 + + Vector 166 Occ=0.000000D+00 E= 1.560298D+03 Symmetry=b1 + MO Center= 4.6D-17, -1.2D-17, -6.0D-16, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 1.645033 1 Ts f 3 208 -1.449437 1 Ts f 3 + 199 -1.274538 1 Ts f 1 194 -1.256757 1 Ts f 3 + 206 1.122994 1 Ts f 1 215 1.072115 1 Ts f 3 + 192 0.973709 1 Ts f 1 213 -0.830653 1 Ts f 1 + 222 -0.701100 1 Ts f 3 220 0.543198 1 Ts f 1 + + Vector 167 Occ=0.000000D+00 E= 1.560298D+03 Symmetry=a1 + MO Center= -1.7D-16, 1.3D-17, -1.1D-15, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 200 1.645143 1 Ts f 2 207 -1.449534 1 Ts f 2 + 198 -1.274397 1 Ts f 0 193 -1.256841 1 Ts f 2 + 205 1.122869 1 Ts f 0 214 1.072187 1 Ts f 2 + 191 0.973601 1 Ts f 0 212 -0.830561 1 Ts f 0 + 221 -0.701147 1 Ts f 2 219 0.543138 1 Ts f 0 + + Vector 168 Occ=0.000000D+00 E= 1.560298D+03 Symmetry=b2 + MO Center= 1.7D-18, -2.2D-18, -1.6D-18, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 2.014910 1 Ts f -3 202 -1.775335 1 Ts f -3 + 188 -1.539331 1 Ts f -3 209 1.313174 1 Ts f -3 + 216 -0.858739 1 Ts f -3 197 -0.520310 1 Ts f -1 + 223 0.495113 1 Ts f -3 204 0.458444 1 Ts f -1 + 190 0.397501 1 Ts f -1 211 -0.339101 1 Ts f -1 + + Vector 169 Occ=0.000000D+00 E= 1.560299D+03 Symmetry=b1 + MO Center= 9.8D-17, 4.5D-18, -2.8D-16, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 1.645034 1 Ts f 1 206 -1.449438 1 Ts f 1 + 201 1.274538 1 Ts f 3 192 -1.256757 1 Ts f 1 + 208 -1.122995 1 Ts f 3 213 1.072116 1 Ts f 1 + 194 -0.973709 1 Ts f 3 215 0.830654 1 Ts f 3 + 220 -0.701101 1 Ts f 1 222 -0.543199 1 Ts f 3 + + Vector 170 Occ=0.000000D+00 E= 1.560299D+03 Symmetry=a2 + MO Center= 1.3D-18, 2.3D-18, -9.8D-17, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 196 2.081006 1 Ts f -2 203 -1.833572 1 Ts f -2 + 189 -1.589826 1 Ts f -2 210 1.356252 1 Ts f -2 + 217 -0.886909 1 Ts f -2 224 0.511355 1 Ts f -2 + 231 -0.256739 1 Ts f -2 238 0.106498 1 Ts f -2 + 245 -0.030582 1 Ts f -2 + + Vector 171 Occ=0.000000D+00 E= 1.560300D+03 Symmetry=b2 + MO Center= -1.3D-20, -6.1D-16, 6.0D-16, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 197 2.014911 1 Ts f -1 204 -1.775337 1 Ts f -1 + 190 -1.539331 1 Ts f -1 211 1.313177 1 Ts f -1 + 218 -0.858741 1 Ts f -1 195 0.520310 1 Ts f -3 + 225 0.495115 1 Ts f -1 202 -0.458445 1 Ts f -3 + 188 -0.397501 1 Ts f -3 209 0.339101 1 Ts f -3 + + Vector 172 Occ=0.000000D+00 E= 1.560300D+03 Symmetry=a1 + MO Center= -3.2D-21, 3.4D-17, 6.9D-16, r^2= 3.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 198 1.645144 1 Ts f 0 205 -1.449535 1 Ts f 0 + 200 1.274397 1 Ts f 2 191 -1.256841 1 Ts f 0 + 207 -1.122871 1 Ts f 2 212 1.072189 1 Ts f 0 + 193 -0.973601 1 Ts f 2 214 0.830562 1 Ts f 2 + 219 -0.701149 1 Ts f 0 221 -0.543139 1 Ts f 2 + + Vector 173 Occ=0.000000D+00 E= 1.854513D+03 Symmetry=a1 + MO Center= -3.6D-19, -4.9D-20, -4.2D-15, r^2= 5.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 38.390773 1 Ts s 17 -36.532749 1 Ts s + 15 -29.694662 1 Ts s 18 26.926540 1 Ts s + 19 -18.596931 1 Ts s 14 14.745158 1 Ts s + 20 12.146262 1 Ts s 21 -6.373257 1 Ts s + 13 -4.437086 1 Ts s 22 3.264377 1 Ts s + + Vector 174 Occ=0.000000D+00 E= 2.612125D+03 Symmetry=b1 + MO Center= -2.4D-18, 1.6D-19, -5.8D-15, r^2= 2.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 7.285355 1 Ts px 66 -6.450677 1 Ts px + 60 -6.003276 1 Ts px 69 4.804148 1 Ts px + 72 -3.302149 1 Ts px 57 2.511859 1 Ts px + 75 2.108624 1 Ts px 78 -1.166840 1 Ts px + 81 0.602428 1 Ts px 51 0.265324 1 Ts px + + Vector 175 Occ=0.000000D+00 E= 2.612126D+03 Symmetry=a1 + MO Center= -3.2D-19, -2.6D-19, 1.5D-14, r^2= 2.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 7.285357 1 Ts pz 68 -6.450681 1 Ts pz + 62 -6.003276 1 Ts pz 71 4.804152 1 Ts pz + 74 -3.302153 1 Ts pz 59 2.511858 1 Ts pz + 77 2.108628 1 Ts pz 80 -1.166843 1 Ts pz + 83 0.602430 1 Ts pz 53 0.265324 1 Ts pz + + Vector 176 Occ=0.000000D+00 E= 2.612126D+03 Symmetry=b2 + MO Center= -6.0D-17, -6.2D-17, 1.9D-16, r^2= 2.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 7.285357 1 Ts py 67 -6.450681 1 Ts py + 61 -6.003276 1 Ts py 70 4.804152 1 Ts py + 73 -3.302153 1 Ts py 58 2.511858 1 Ts py + 76 2.108628 1 Ts py 79 -1.166843 1 Ts py + 82 0.602430 1 Ts py 52 0.265324 1 Ts py + + Vector 177 Occ=0.000000D+00 E= 2.931717D+03 Symmetry=a1 + MO Center= -8.5D-17, 1.5D-19, -2.5D-15, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -4.295027 1 Ts d 2 125 3.956294 1 Ts d 2 + 135 3.676853 1 Ts d 2 140 -2.754680 1 Ts d 2 + 128 2.480068 1 Ts d 0 123 -2.284474 1 Ts d 0 + 120 -2.163746 1 Ts d 2 133 -2.123117 1 Ts d 0 + 145 1.926554 1 Ts d 2 138 1.590629 1 Ts d 0 + + Vector 178 Occ=0.000000D+00 E= 2.931718D+03 Symmetry=b1 + MO Center= 1.5D-16, -4.3D-19, 3.3D-15, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -4.959637 1 Ts d 1 124 4.568488 1 Ts d 1 + 134 4.245807 1 Ts d 1 139 -3.180939 1 Ts d 1 + 119 -2.498563 1 Ts d 1 144 2.224668 1 Ts d 1 + 149 -1.460055 1 Ts d 1 154 0.864221 1 Ts d 1 + 159 -0.472970 1 Ts d 1 164 0.233850 1 Ts d 1 + + Vector 179 Occ=0.000000D+00 E= 2.931718D+03 Symmetry=a2 + MO Center= 6.1D-17, -1.8D-18, 8.0D-18, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 -4.959637 1 Ts d -2 121 4.568488 1 Ts d -2 + 131 4.245807 1 Ts d -2 136 -3.180939 1 Ts d -2 + 116 -2.498563 1 Ts d -2 141 2.224668 1 Ts d -2 + 146 -1.460055 1 Ts d -2 151 0.864221 1 Ts d -2 + 156 -0.472970 1 Ts d -2 161 0.233850 1 Ts d -2 + + Vector 180 Occ=0.000000D+00 E= 2.931719D+03 Symmetry=b2 + MO Center= -1.1D-19, 8.4D-19, -2.3D-16, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -4.959638 1 Ts d -1 122 4.568489 1 Ts d -1 + 132 4.245809 1 Ts d -1 137 -3.180941 1 Ts d -1 + 117 -2.498563 1 Ts d -1 142 2.224670 1 Ts d -1 + 147 -1.460056 1 Ts d -1 152 0.864223 1 Ts d -1 + 157 -0.472971 1 Ts d -1 162 0.233850 1 Ts d -1 + + Vector 181 Occ=0.000000D+00 E= 2.931719D+03 Symmetry=a1 + MO Center= -2.7D-19, -2.0D-19, -1.4D-15, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 -4.295028 1 Ts d 0 123 3.956294 1 Ts d 0 + 133 3.676855 1 Ts d 0 138 -2.754683 1 Ts d 0 + 130 -2.480069 1 Ts d 2 125 2.284475 1 Ts d 2 + 118 -2.163746 1 Ts d 0 135 2.123119 1 Ts d 2 + 143 1.926556 1 Ts d 0 140 -1.590631 1 Ts d 2 + + Vector 182 Occ=0.000000D+00 E= 4.161749D+03 Symmetry=a1 + MO Center= 9.1D-19, 1.0D-19, 7.7D-16, r^2= 2.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 31.716916 1 Ts s 16 -29.809002 1 Ts s + 14 -26.585182 1 Ts s 17 24.064541 1 Ts s + 18 -16.550587 1 Ts s 13 15.105230 1 Ts s + 19 11.177864 1 Ts s 20 -7.298599 1 Ts s + 12 -5.054224 1 Ts s 21 3.852228 1 Ts s + + Vector 183 Occ=0.000000D+00 E= 4.427834D+03 Symmetry=b1 + MO Center= 3.9D-18, 4.1D-19, -5.3D-17, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 187 1.001623 1 Ts f 3 194 -0.910643 1 Ts f 3 + 185 -0.776063 1 Ts f 1 201 0.758397 1 Ts f 3 + 192 0.705571 1 Ts f 1 208 -0.595450 1 Ts f 3 + 199 -0.587610 1 Ts f 1 206 0.461358 1 Ts f 1 + 215 0.435359 1 Ts f 3 213 -0.337319 1 Ts f 1 + + Vector 184 Occ=0.000000D+00 E= 4.427834D+03 Symmetry=a1 + MO Center= 3.1D-19, 5.3D-20, -1.6D-16, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 186 1.001699 1 Ts f 2 193 -0.910712 1 Ts f 2 + 184 -0.775965 1 Ts f 0 200 0.758455 1 Ts f 2 + 191 0.705482 1 Ts f 0 207 -0.595496 1 Ts f 2 + 198 -0.587536 1 Ts f 0 205 0.461300 1 Ts f 0 + 214 0.435393 1 Ts f 2 212 -0.337276 1 Ts f 0 + + Vector 185 Occ=0.000000D+00 E= 4.427834D+03 Symmetry=b2 + MO Center= 2.2D-16, 3.0D-18, -8.4D-18, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 1.226846 1 Ts f -3 188 -1.115408 1 Ts f -3 + 195 0.928929 1 Ts f -3 202 -0.729343 1 Ts f -3 + 209 0.533254 1 Ts f -3 216 -0.353599 1 Ts f -3 + 183 -0.316813 1 Ts f -1 190 0.288036 1 Ts f -1 + 197 -0.239881 1 Ts f -1 223 0.206999 1 Ts f -3 + + Vector 186 Occ=0.000000D+00 E= 4.427835D+03 Symmetry=b1 + MO Center= 6.0D-18, -1.9D-17, -2.4D-17, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 1.001623 1 Ts f 1 192 -0.910643 1 Ts f 1 + 187 0.776063 1 Ts f 3 199 0.758397 1 Ts f 1 + 194 -0.705571 1 Ts f 3 206 -0.595451 1 Ts f 1 + 201 0.587610 1 Ts f 3 208 -0.461358 1 Ts f 3 + 213 0.435360 1 Ts f 1 215 0.337319 1 Ts f 3 + + Vector 187 Occ=0.000000D+00 E= 4.427835D+03 Symmetry=a2 + MO Center= -1.4D-18, 5.1D-19, -2.5D-16, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 1.267092 1 Ts f -2 189 -1.151999 1 Ts f -2 + 196 0.959402 1 Ts f -2 203 -0.753268 1 Ts f -2 + 210 0.550747 1 Ts f -2 217 -0.365199 1 Ts f -2 + 224 0.213790 1 Ts f -2 231 -0.108540 1 Ts f -2 + 238 0.045337 1 Ts f -2 + + Vector 188 Occ=0.000000D+00 E= 4.427835D+03 Symmetry=b2 + MO Center= 1.1D-21, 2.1D-18, 8.8D-17, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 1.226846 1 Ts f -1 190 -1.115409 1 Ts f -1 + 197 0.928929 1 Ts f -1 204 -0.729343 1 Ts f -1 + 211 0.533254 1 Ts f -1 218 -0.353599 1 Ts f -1 + 181 0.316813 1 Ts f -3 188 -0.288036 1 Ts f -3 + 195 0.239881 1 Ts f -3 225 0.207000 1 Ts f -1 + + Vector 189 Occ=0.000000D+00 E= 4.427835D+03 Symmetry=a1 + MO Center= 1.2D-24, 4.0D-19, 4.0D-17, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 1.001699 1 Ts f 0 191 -0.910712 1 Ts f 0 + 186 0.775965 1 Ts f 2 198 0.758455 1 Ts f 0 + 193 -0.705482 1 Ts f 2 205 -0.595496 1 Ts f 0 + 200 0.587536 1 Ts f 2 207 -0.461300 1 Ts f 2 + 212 0.435393 1 Ts f 0 214 0.337276 1 Ts f 2 + + Vector 190 Occ=0.000000D+00 E= 6.138166D+03 Symmetry=b1 + MO Center= -6.5D-17, -6.1D-18, -1.4D-15, r^2= 9.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.713353 1 Ts px 57 -5.128722 1 Ts px + 63 -4.844995 1 Ts px 66 3.700900 1 Ts px + 69 -2.642572 1 Ts px 54 2.487770 1 Ts px + 72 1.809710 1 Ts px 75 -1.162979 1 Ts px + 78 0.648383 1 Ts px 81 -0.336410 1 Ts px + + Vector 191 Occ=0.000000D+00 E= 6.138167D+03 Symmetry=a1 + MO Center= 1.0D-20, 9.3D-21, -1.7D-15, r^2= 9.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.713354 1 Ts pz 59 -5.128723 1 Ts pz + 65 -4.844996 1 Ts pz 68 3.700902 1 Ts pz + 71 -2.642573 1 Ts pz 56 2.487770 1 Ts pz + 74 1.809711 1 Ts pz 77 -1.162980 1 Ts pz + 80 0.648384 1 Ts pz 83 -0.336411 1 Ts pz + + Vector 192 Occ=0.000000D+00 E= 6.138167D+03 Symmetry=b2 + MO Center= 2.0D-19, 4.1D-19, 4.6D-16, r^2= 9.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 5.713354 1 Ts py 58 -5.128723 1 Ts py + 64 -4.844996 1 Ts py 67 3.700902 1 Ts py + 70 -2.642573 1 Ts py 55 2.487770 1 Ts py + 73 1.809711 1 Ts py 76 -1.162980 1 Ts py + 79 0.648384 1 Ts py 82 -0.336411 1 Ts py + + Vector 193 Occ=0.000000D+00 E= 6.424212D+03 Symmetry=a1 + MO Center= 1.7D-19, 4.4D-21, -1.7D-15, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -2.932337 1 Ts d 2 120 2.868566 1 Ts d 2 + 130 2.545159 1 Ts d 2 135 -2.030394 1 Ts d 2 + 115 -1.799333 1 Ts d 2 123 1.693294 1 Ts d 0 + 118 -1.656469 1 Ts d 0 140 1.504783 1 Ts d 2 + 128 -1.469716 1 Ts d 0 133 1.172462 1 Ts d 0 + + Vector 194 Occ=0.000000D+00 E= 6.424212D+03 Symmetry=b1 + MO Center= -5.4D-20, -1.7D-29, 6.3D-16, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 -3.386125 1 Ts d 1 119 3.312486 1 Ts d 1 + 129 2.939031 1 Ts d 1 134 -2.344604 1 Ts d 1 + 114 -2.077786 1 Ts d 1 139 1.737653 1 Ts d 1 + 144 -1.224332 1 Ts d 1 149 0.811353 1 Ts d 1 + 154 -0.484080 1 Ts d 1 159 0.266372 1 Ts d 1 + + Vector 195 Occ=0.000000D+00 E= 6.424212D+03 Symmetry=a2 + MO Center= -3.4D-19, 3.3D-19, 2.6D-17, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 -3.386125 1 Ts d -2 116 3.312486 1 Ts d -2 + 126 2.939031 1 Ts d -2 131 -2.344604 1 Ts d -2 + 111 -2.077786 1 Ts d -2 136 1.737653 1 Ts d -2 + 141 -1.224332 1 Ts d -2 146 0.811353 1 Ts d -2 + 151 -0.484080 1 Ts d -2 156 0.266372 1 Ts d -2 + + Vector 196 Occ=0.000000D+00 E= 6.424213D+03 Symmetry=a1 + MO Center= 2.0D-23, -2.7D-20, -2.4D-15, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.932337 1 Ts d 0 118 2.868566 1 Ts d 0 + 128 2.545160 1 Ts d 0 133 -2.030395 1 Ts d 0 + 113 -1.799333 1 Ts d 0 125 -1.693294 1 Ts d 2 + 120 1.656469 1 Ts d 2 138 1.504784 1 Ts d 0 + 130 1.469716 1 Ts d 2 135 -1.172462 1 Ts d 2 + + Vector 197 Occ=0.000000D+00 E= 6.424213D+03 Symmetry=b2 + MO Center= 5.7D-29, 6.6D-20, -2.6D-16, r^2= 8.7D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 122 -3.386126 1 Ts d -1 117 3.312486 1 Ts d -1 + 127 2.939031 1 Ts d -1 132 -2.344605 1 Ts d -1 + 112 -2.077786 1 Ts d -1 137 1.737653 1 Ts d -1 + 142 -1.224333 1 Ts d -1 147 0.811354 1 Ts d -1 + 152 -0.484080 1 Ts d -1 157 0.266372 1 Ts d -1 + + Vector 198 Occ=0.000000D+00 E= 8.488603D+03 Symmetry=a1 + MO Center= -6.9D-20, 2.4D-20, 9.1D-16, r^2= 9.3D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.337339 1 Ts s 15 -23.273935 1 Ts s + 13 -23.025834 1 Ts s 16 19.389919 1 Ts s + 17 -14.994703 1 Ts s 12 14.660612 1 Ts s + 18 10.221554 1 Ts s 19 -6.928436 1 Ts s + 11 -5.300274 1 Ts s 20 4.547934 1 Ts s + + Vector 199 Occ=0.000000D+00 E= 1.304910D+04 Symmetry=b1 + MO Center= 1.1D-19, -1.7D-19, -3.2D-16, r^2= 3.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -4.371986 1 Ts px 54 4.248120 1 Ts px + 60 3.623508 1 Ts px 63 -2.772694 1 Ts px + 51 -2.306056 1 Ts px 66 2.071915 1 Ts px + 69 -1.484548 1 Ts px 72 1.025002 1 Ts px + 75 -0.662829 1 Ts px 78 0.371284 1 Ts px + + Vector 200 Occ=0.000000D+00 E= 1.304910D+04 Symmetry=a1 + MO Center= 1.5D-20, 1.1D-20, 5.3D-15, r^2= 3.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -4.371986 1 Ts pz 56 4.248120 1 Ts pz + 62 3.623509 1 Ts pz 65 -2.772695 1 Ts pz + 53 -2.306056 1 Ts pz 68 2.071916 1 Ts pz + 71 -1.484548 1 Ts pz 74 1.025003 1 Ts pz + 77 -0.662829 1 Ts pz 80 0.371285 1 Ts pz + + Vector 201 Occ=0.000000D+00 E= 1.304910D+04 Symmetry=b2 + MO Center= 1.2D-21, -5.3D-19, 2.0D-16, r^2= 3.6D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 -4.371986 1 Ts py 55 4.248120 1 Ts py + 61 3.623509 1 Ts py 64 -2.772695 1 Ts py + 52 -2.306056 1 Ts py 67 2.071916 1 Ts py + 70 -1.484548 1 Ts py 73 1.025003 1 Ts py + 76 -0.662829 1 Ts py 79 0.371285 1 Ts py + + Vector 202 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=a1 + MO Center= 5.6D-20, 2.9D-21, -2.5D-16, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 1.925676 1 Ts d 2 120 -1.812758 1 Ts d 2 + 125 1.567626 1 Ts d 2 110 -1.449389 1 Ts d 2 + 130 -1.311241 1 Ts d 2 113 -1.112166 1 Ts d 0 + 118 1.046951 1 Ts d 0 135 1.049547 1 Ts d 2 + 123 -0.905376 1 Ts d 0 108 0.837089 1 Ts d 0 + + Vector 203 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=b1 + MO Center= 1.9D-19, -1.6D-27, 3.7D-17, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.223767 1 Ts d 1 119 -2.093370 1 Ts d 1 + 124 1.810293 1 Ts d 1 109 -1.673752 1 Ts d 1 + 129 -1.514219 1 Ts d 1 134 1.212015 1 Ts d 1 + 139 -0.908537 1 Ts d 1 144 0.646773 1 Ts d 1 + 149 -0.431689 1 Ts d 1 154 0.258793 1 Ts d 1 + + Vector 204 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=a2 + MO Center= -3.5D-20, 1.6D-19, 8.5D-19, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 2.223767 1 Ts d -2 116 -2.093370 1 Ts d -2 + 121 1.810293 1 Ts d -2 106 -1.673752 1 Ts d -2 + 126 -1.514219 1 Ts d -2 131 1.212015 1 Ts d -2 + 136 -0.908537 1 Ts d -2 141 0.646773 1 Ts d -2 + 146 -0.431689 1 Ts d -2 151 0.258793 1 Ts d -2 + + Vector 205 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=b2 + MO Center= 2.5D-27, 5.0D-20, -7.2D-17, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 2.223767 1 Ts d -1 117 -2.093370 1 Ts d -1 + 122 1.810293 1 Ts d -1 107 -1.673752 1 Ts d -1 + 127 -1.514219 1 Ts d -1 132 1.212015 1 Ts d -1 + 137 -0.908537 1 Ts d -1 142 0.646773 1 Ts d -1 + 147 -0.431689 1 Ts d -1 152 0.258793 1 Ts d -1 + + Vector 206 Occ=0.000000D+00 E= 1.379194D+04 Symmetry=a1 + MO Center= -1.1D-23, 9.7D-20, -7.7D-16, r^2= 3.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 1.925676 1 Ts d 0 118 -1.812758 1 Ts d 0 + 123 1.567627 1 Ts d 0 108 -1.449389 1 Ts d 0 + 128 -1.311241 1 Ts d 0 115 1.112166 1 Ts d 2 + 120 -1.046951 1 Ts d 2 133 1.049547 1 Ts d 0 + 125 0.905377 1 Ts d 2 110 -0.837089 1 Ts d 2 + + Vector 207 Occ=0.000000D+00 E= 1.589242D+04 Symmetry=a1 + MO Center= 3.4D-21, 7.9D-22, -1.3D-15, r^2= 4.2D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -20.653452 1 Ts s 12 20.077550 1 Ts s + 14 18.136944 1 Ts s 15 -15.170829 1 Ts s + 11 -13.688941 1 Ts s 16 12.288506 1 Ts s + 17 -9.478847 1 Ts s 18 6.492602 1 Ts s + 10 5.228759 1 Ts s 19 -4.428839 1 Ts s + + Vector 208 Occ=0.000000D+00 E= 2.563655D+04 Symmetry=b1 + MO Center= 6.5D-20, 7.4D-20, -1.8D-16, r^2= 1.4D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.538127 1 Ts px 54 -3.362247 1 Ts px + 57 2.673249 1 Ts px 48 -2.107437 1 Ts px + 60 -2.052325 1 Ts px 63 1.555166 1 Ts px + 66 -1.170465 1 Ts px 69 0.845452 1 Ts px + 72 -0.587377 1 Ts px 75 0.381229 1 Ts px + + Vector 209 Occ=0.000000D+00 E= 2.563655D+04 Symmetry=a1 + MO Center= -5.8D-21, -5.7D-21, -9.0D-16, r^2= 1.4D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.538127 1 Ts pz 56 -3.362247 1 Ts pz + 59 2.673249 1 Ts pz 50 -2.107437 1 Ts pz + 62 -2.052325 1 Ts pz 65 1.555166 1 Ts pz + 68 -1.170465 1 Ts pz 71 0.845452 1 Ts pz + 74 -0.587377 1 Ts pz 77 0.381229 1 Ts pz + + Vector 210 Occ=0.000000D+00 E= 2.563655D+04 Symmetry=b2 + MO Center= -1.2D-20, -2.2D-19, 7.6D-17, r^2= 1.4D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.538127 1 Ts py 55 -3.362247 1 Ts py + 58 2.673249 1 Ts py 49 -2.107437 1 Ts py + 61 -2.052325 1 Ts py 64 1.555166 1 Ts py + 67 -1.170465 1 Ts py 70 0.845452 1 Ts py + 73 -0.587377 1 Ts py 76 0.381229 1 Ts py + + Vector 211 Occ=0.000000D+00 E= 2.772235D+04 Symmetry=a1 + MO Center= 8.7D-21, -7.3D-22, 4.2D-16, r^2= 1.9D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 17.644705 1 Ts s 12 -17.385830 1 Ts s + 13 14.639824 1 Ts s 10 -12.673431 1 Ts s + 14 -11.882313 1 Ts s 15 9.742836 1 Ts s + 16 -7.896853 1 Ts s 17 6.125141 1 Ts s + 9 5.006093 1 Ts s 18 -4.218052 1 Ts s + + Vector 212 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=a1 + MO Center= -1.6D-20, 6.6D-21, -3.6D-17, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.190068 1 Ts d 2 105 1.173907 1 Ts d 2 + 115 0.990276 1 Ts d 2 120 -0.833306 1 Ts d 2 + 125 0.714100 1 Ts d 2 108 0.687942 1 Ts d 0 + 103 -0.678599 1 Ts d 0 130 -0.605075 1 Ts d 2 + 113 -0.572448 1 Ts d 0 135 0.490720 1 Ts d 2 + + Vector 213 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=b1 + MO Center= -5.4D-20, -9.2D-29, -1.1D-17, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 -1.374600 1 Ts d 1 104 1.355933 1 Ts d 1 + 114 1.143828 1 Ts d 1 119 -0.962519 1 Ts d 1 + 124 0.824828 1 Ts d 1 129 -0.698898 1 Ts d 1 + 134 0.566811 1 Ts d 1 139 -0.428963 1 Ts d 1 + 144 0.307316 1 Ts d 1 149 -0.205914 1 Ts d 1 + + Vector 214 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=a2 + MO Center= -3.5D-20, 4.7D-18, 2.8D-19, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 -1.374600 1 Ts d -2 101 1.355933 1 Ts d -2 + 111 1.143828 1 Ts d -2 116 -0.962519 1 Ts d -2 + 121 0.824828 1 Ts d -2 126 -0.698898 1 Ts d -2 + 131 0.566811 1 Ts d -2 136 -0.428963 1 Ts d -2 + 141 0.307316 1 Ts d -2 146 -0.205914 1 Ts d -2 + + Vector 215 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=a1 + MO Center= -8.9D-24, 4.7D-21, -8.0D-17, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 -1.190068 1 Ts d 0 103 1.173907 1 Ts d 0 + 113 0.990276 1 Ts d 0 118 -0.833306 1 Ts d 0 + 123 0.714100 1 Ts d 0 110 -0.687942 1 Ts d 2 + 105 0.678599 1 Ts d 2 128 -0.605075 1 Ts d 0 + 115 0.572448 1 Ts d 2 133 0.490720 1 Ts d 0 + + Vector 216 Occ=0.000000D+00 E= 2.968627D+04 Symmetry=b2 + MO Center= 1.2D-28, -8.7D-20, 9.1D-19, r^2= 8.5D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.374600 1 Ts d -1 102 1.355933 1 Ts d -1 + 112 1.143828 1 Ts d -1 117 -0.962519 1 Ts d -1 + 122 0.824828 1 Ts d -1 127 -0.698898 1 Ts d -1 + 132 0.566811 1 Ts d -1 137 -0.428963 1 Ts d -1 + 142 0.307316 1 Ts d -1 147 -0.205914 1 Ts d -1 + + Vector 217 Occ=0.000000D+00 E= 4.602163D+04 Symmetry=a1 + MO Center= -7.3D-21, 5.5D-22, 1.1D-15, r^2= 9.0D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.626005 1 Ts s 11 -14.874112 1 Ts s + 12 12.187242 1 Ts s 9 -11.589223 1 Ts s + 13 -9.593148 1 Ts s 14 7.672914 1 Ts s + 15 -6.309452 1 Ts s 16 5.145394 1 Ts s + 8 4.600185 1 Ts s 17 -4.012194 1 Ts s + + Vector 218 Occ=0.000000D+00 E= 4.758463D+04 Symmetry=b1 + MO Center= -3.7D-20, -4.1D-20, -1.2D-16, r^2= 5.1D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.012959 1 Ts px 51 -2.643612 1 Ts px + 54 1.986301 1 Ts px 45 -1.939389 1 Ts px + 57 -1.487360 1 Ts px 60 1.139097 1 Ts px + 63 -0.870814 1 Ts px 66 0.660719 1 Ts px + 69 -0.479783 1 Ts px 72 0.334466 1 Ts px + + Vector 219 Occ=0.000000D+00 E= 4.758463D+04 Symmetry=a1 + MO Center= -4.5D-21, -4.4D-21, -9.4D-16, r^2= 5.1D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.012959 1 Ts pz 53 -2.643612 1 Ts pz + 56 1.986301 1 Ts pz 47 -1.939389 1 Ts pz + 59 -1.487360 1 Ts pz 62 1.139097 1 Ts pz + 65 -0.870814 1 Ts pz 68 0.660719 1 Ts pz + 71 -0.479783 1 Ts pz 74 0.334466 1 Ts pz + + Vector 220 Occ=0.000000D+00 E= 4.758463D+04 Symmetry=b2 + MO Center= -5.1D-21, 1.0D-19, 4.6D-17, r^2= 5.1D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 3.012959 1 Ts py 52 -2.643612 1 Ts py + 55 1.986301 1 Ts py 46 -1.939389 1 Ts py + 58 -1.487360 1 Ts py 61 1.139097 1 Ts py + 64 -0.870814 1 Ts py 67 0.660719 1 Ts py + 70 -0.479783 1 Ts py 73 0.334466 1 Ts py + + Vector 221 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=a1 + MO Center= 5.2D-21, 1.4D-21, 1.8D-18, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.988638 1 Ts d 2 105 -0.635519 1 Ts d 2 + 98 -0.571055 1 Ts d 0 110 0.437612 1 Ts d 2 + 103 0.367087 1 Ts d 0 115 -0.344781 1 Ts d 2 + 120 0.293773 1 Ts d 2 125 -0.256185 1 Ts d 2 + 108 -0.252773 1 Ts d 0 130 0.219784 1 Ts d 2 + + Vector 222 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=b1 + MO Center= 4.1D-21, -2.9D-34, -9.3D-18, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.141713 1 Ts d 1 104 -0.733919 1 Ts d 1 + 109 0.505370 1 Ts d 1 114 -0.398165 1 Ts d 1 + 119 0.339259 1 Ts d 1 124 -0.295851 1 Ts d 1 + 129 0.253814 1 Ts d 1 134 -0.207455 1 Ts d 1 + 139 0.157751 1 Ts d 1 144 -0.113345 1 Ts d 1 + + Vector 223 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=a2 + MO Center= 7.8D-21, 3.3D-20, 1.3D-19, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.141713 1 Ts d -2 101 -0.733919 1 Ts d -2 + 106 0.505370 1 Ts d -2 111 -0.398165 1 Ts d -2 + 116 0.339259 1 Ts d -2 121 -0.295851 1 Ts d -2 + 126 0.253814 1 Ts d -2 131 -0.207455 1 Ts d -2 + 136 0.157751 1 Ts d -2 141 -0.113345 1 Ts d -2 + + Vector 224 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=b2 + MO Center= -1.3D-34, 2.9D-20, 7.4D-19, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.141713 1 Ts d -1 102 -0.733919 1 Ts d -1 + 107 0.505370 1 Ts d -1 112 -0.398165 1 Ts d -1 + 117 0.339259 1 Ts d -1 122 -0.295851 1 Ts d -1 + 127 0.253814 1 Ts d -1 132 -0.207455 1 Ts d -1 + 137 0.157751 1 Ts d -1 142 -0.113345 1 Ts d -1 + + Vector 225 Occ=0.000000D+00 E= 6.840932D+04 Symmetry=a1 + MO Center= -5.0D-25, 4.3D-21, -7.4D-18, r^2= 1.6D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.988638 1 Ts d 0 103 -0.635519 1 Ts d 0 + 100 0.571055 1 Ts d 2 108 0.437612 1 Ts d 0 + 105 -0.367087 1 Ts d 2 113 -0.344781 1 Ts d 0 + 118 0.293773 1 Ts d 0 123 -0.256185 1 Ts d 0 + 110 0.252773 1 Ts d 2 128 0.219784 1 Ts d 0 + + Vector 226 Occ=0.000000D+00 E= 7.373259D+04 Symmetry=a1 + MO Center= 1.4D-20, 1.0D-22, -9.6D-17, r^2= 4.1D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 13.892336 1 Ts s 10 -12.903338 1 Ts s + 8 -10.532292 1 Ts s 11 10.313990 1 Ts s + 12 -7.950774 1 Ts s 13 6.186608 1 Ts s + 14 -4.967088 1 Ts s 7 4.175639 1 Ts s + 15 4.109515 1 Ts s 16 -3.368014 1 Ts s + + Vector 227 Occ=0.000000D+00 E= 8.523395D+04 Symmetry=b1 + MO Center= 1.4D-18, 1.1D-18, -5.4D-17, r^2= 1.8D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.627275 1 Ts px 48 -2.142479 1 Ts px + 42 -1.800885 1 Ts px 51 1.510078 1 Ts px + 54 -1.080623 1 Ts px 57 0.811136 1 Ts px + 60 -0.627253 1 Ts px 63 0.483138 1 Ts px + 66 -0.368324 1 Ts px 69 0.268188 1 Ts px + + Vector 228 Occ=0.000000D+00 E= 8.523395D+04 Symmetry=a1 + MO Center= 2.8D-23, 2.3D-23, 1.4D-16, r^2= 1.8D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 2.627275 1 Ts pz 50 -2.142479 1 Ts pz + 44 -1.800885 1 Ts pz 53 1.510078 1 Ts pz + 56 -1.080623 1 Ts pz 59 0.811136 1 Ts pz + 62 -0.627253 1 Ts pz 65 0.483138 1 Ts pz + 68 -0.368324 1 Ts pz 71 0.268188 1 Ts pz + + Vector 229 Occ=0.000000D+00 E= 8.523395D+04 Symmetry=b2 + MO Center= 9.5D-21, -8.2D-20, -1.1D-18, r^2= 1.8D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 2.627275 1 Ts py 49 -2.142479 1 Ts py + 43 -1.800885 1 Ts py 52 1.510078 1 Ts py + 55 -1.080623 1 Ts py 58 0.811136 1 Ts py + 61 -0.627253 1 Ts py 64 0.483138 1 Ts py + 67 -0.368324 1 Ts py 70 0.268188 1 Ts py + + Vector 230 Occ=0.000000D+00 E= 1.161962D+05 Symmetry=a1 + MO Center= 4.0D-21, -1.8D-23, -2.8D-17, r^2= 1.9D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 12.152988 1 Ts s 9 -11.140759 1 Ts s + 7 -9.318156 1 Ts s 10 8.781919 1 Ts s + 11 -6.654814 1 Ts s 12 5.091918 1 Ts s + 13 -3.984412 1 Ts s 6 3.597583 1 Ts s + 14 3.221212 1 Ts s 15 -2.678961 1 Ts s + + Vector 231 Occ=0.000000D+00 E= 1.497571D+05 Symmetry=b1 + MO Center= -6.3D-19, -6.4D-23, -1.6D-17, r^2= 6.3D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.331062 1 Ts px 45 -1.785303 1 Ts px + 39 -1.686683 1 Ts px 48 1.183997 1 Ts px + 51 -0.800970 1 Ts px 54 0.576476 1 Ts px + 57 -0.436952 1 Ts px 60 0.340223 1 Ts px + 63 -0.263102 1 Ts px 66 0.201030 1 Ts px + + Vector 232 Occ=0.000000D+00 E= 1.497571D+05 Symmetry=a1 + MO Center= 9.9D-24, 1.3D-23, 9.0D-17, r^2= 6.3D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 2.331062 1 Ts pz 47 -1.785303 1 Ts pz + 41 -1.686683 1 Ts pz 50 1.183997 1 Ts pz + 53 -0.800970 1 Ts pz 56 0.576476 1 Ts pz + 59 -0.436952 1 Ts pz 62 0.340223 1 Ts pz + 65 -0.263103 1 Ts pz 68 0.201030 1 Ts pz + + Vector 233 Occ=0.000000D+00 E= 1.497571D+05 Symmetry=b2 + MO Center= -4.8D-22, -2.2D-20, 4.9D-18, r^2= 6.3D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.331062 1 Ts py 46 -1.785303 1 Ts py + 40 -1.686683 1 Ts py 49 1.183997 1 Ts py + 52 -0.800970 1 Ts py 55 0.576476 1 Ts py + 58 -0.436952 1 Ts py 61 0.340223 1 Ts py + 64 -0.263103 1 Ts py 67 0.201030 1 Ts py + + Vector 234 Occ=0.000000D+00 E= 1.810354D+05 Symmetry=a1 + MO Center= -8.2D-21, -1.0D-23, -4.6D-17, r^2= 8.3D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 10.471198 1 Ts s 8 -9.487216 1 Ts s + 6 -8.149729 1 Ts s 9 7.428957 1 Ts s + 10 -5.574287 1 Ts s 11 4.197655 1 Ts s + 12 -3.228832 1 Ts s 5 3.128290 1 Ts s + 13 2.541912 1 Ts s 14 -2.064195 1 Ts s + + Vector 235 Occ=0.000000D+00 E= 2.623607D+05 Symmetry=b1 + MO Center= -8.9D-20, 5.3D-25, -1.9D-18, r^2= 2.1D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.076648 1 Ts px 36 -1.577078 1 Ts px + 42 -1.509007 1 Ts px 45 0.952213 1 Ts px + 48 -0.610557 1 Ts px 51 0.416863 1 Ts px + 54 -0.302996 1 Ts px 57 0.231184 1 Ts px + 60 -0.180646 1 Ts px 63 0.139961 1 Ts px + + Vector 236 Occ=0.000000D+00 E= 2.623607D+05 Symmetry=a1 + MO Center= 1.3D-24, 2.0D-24, -1.7D-17, r^2= 2.1D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.076648 1 Ts pz 38 -1.577078 1 Ts pz + 44 -1.509007 1 Ts pz 47 0.952213 1 Ts pz + 50 -0.610557 1 Ts pz 53 0.416863 1 Ts pz + 56 -0.302996 1 Ts pz 59 0.231184 1 Ts pz + 62 -0.180646 1 Ts pz 65 0.139961 1 Ts pz + + Vector 237 Occ=0.000000D+00 E= 2.623607D+05 Symmetry=b2 + MO Center= -7.5D-22, -2.6D-20, 8.2D-19, r^2= 2.1D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 2.076648 1 Ts py 37 -1.577078 1 Ts py + 43 -1.509007 1 Ts py 46 0.952213 1 Ts py + 49 -0.610557 1 Ts py 52 0.416863 1 Ts py + 55 -0.302996 1 Ts py 58 0.231184 1 Ts py + 61 -0.180646 1 Ts py 64 0.139961 1 Ts py + + Vector 238 Occ=0.000000D+00 E= 2.854347D+05 Symmetry=a1 + MO Center= 1.0D-21, 1.1D-24, 1.3D-17, r^2= 3.5D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.585874 1 Ts s 7 -7.759879 1 Ts s + 5 -6.763610 1 Ts s 8 6.096867 1 Ts s + 9 -4.595078 1 Ts s 10 3.447837 1 Ts s + 11 -2.618864 1 Ts s 4 2.515949 1 Ts s + 12 2.030575 1 Ts s 13 -1.607529 1 Ts s + + Vector 239 Occ=0.000000D+00 E= 4.525919D+05 Symmetry=a1 + MO Center= 7.0D-21, 1.9D-23, 1.9D-17, r^2= 1.4D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.847074 1 Ts s 6 -6.086371 1 Ts s + 4 -5.610463 1 Ts s 7 4.803618 1 Ts s + 8 -3.641634 1 Ts s 9 2.740171 1 Ts s + 3 2.208144 1 Ts s 10 -2.067091 1 Ts s + 11 1.577408 1 Ts s 12 -1.226432 1 Ts s + + Vector 240 Occ=0.000000D+00 E= 4.609166D+05 Symmetry=b1 + MO Center= 4.7D-21, 2.0D-25, 9.0D-19, r^2= 6.6D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.852988 1 Ts px 33 -1.492802 1 Ts px + 39 -1.279386 1 Ts px 42 0.774060 1 Ts px + 45 -0.474145 1 Ts px 48 0.307156 1 Ts px + 51 -0.211409 1 Ts px 54 0.154512 1 Ts px + 57 -0.118178 1 Ts px 27 -0.094765 1 Ts px + + Vector 241 Occ=0.000000D+00 E= 4.609166D+05 Symmetry=a1 + MO Center= 2.1D-25, 8.5D-24, -2.5D-17, r^2= 6.6D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.852988 1 Ts pz 35 -1.492802 1 Ts pz + 41 -1.279386 1 Ts pz 44 0.774060 1 Ts pz + 47 -0.474145 1 Ts pz 50 0.307156 1 Ts pz + 53 -0.211409 1 Ts pz 56 0.154512 1 Ts pz + 59 -0.118178 1 Ts pz 29 -0.094765 1 Ts pz + + Vector 242 Occ=0.000000D+00 E= 4.609166D+05 Symmetry=b2 + MO Center= -3.6D-24, -8.8D-20, -1.3D-19, r^2= 6.6D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.852988 1 Ts py 34 -1.492802 1 Ts py + 40 -1.279386 1 Ts py 43 0.774060 1 Ts py + 46 -0.474145 1 Ts py 49 0.307156 1 Ts py + 52 -0.211409 1 Ts py 55 0.154512 1 Ts py + 58 -0.118178 1 Ts py 28 -0.094765 1 Ts py + + Vector 243 Occ=0.000000D+00 E= 7.636763D+05 Symmetry=a1 + MO Center= 1.9D-24, -1.7D-25, -2.5D-18, r^2= 5.0D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.879245 1 Ts s 5 -4.317576 1 Ts s + 3 -4.175485 1 Ts s 6 3.459236 1 Ts s + 7 -2.692209 1 Ts s 8 2.064112 1 Ts s + 2 1.675191 1 Ts s 9 -1.574218 1 Ts s + 10 1.200048 1 Ts s 11 -0.922425 1 Ts s + + Vector 244 Occ=0.000000D+00 E= 8.374142D+05 Symmetry=a1 + MO Center= 2.5D-26, 1.4D-26, -1.1D-17, r^2= 1.9D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.602021 1 Ts pz 32 -1.365780 1 Ts pz + 38 -1.057171 1 Ts pz 41 0.621265 1 Ts pz + 44 -0.369200 1 Ts pz 47 0.229981 1 Ts pz + 50 -0.150519 1 Ts pz 53 0.104407 1 Ts pz + 29 -0.101224 1 Ts pz 56 -0.076574 1 Ts pz + + Vector 245 Occ=0.000000D+00 E= 8.374142D+05 Symmetry=b2 + MO Center= 6.9D-25, 3.1D-20, -1.1D-19, r^2= 1.9D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.602021 1 Ts py 31 -1.365780 1 Ts py + 37 -1.057171 1 Ts py 40 0.621265 1 Ts py + 43 -0.369200 1 Ts py 46 0.229981 1 Ts py + 49 -0.150519 1 Ts py 52 0.104407 1 Ts py + 28 -0.101224 1 Ts py 55 -0.076574 1 Ts py + + Vector 246 Occ=0.000000D+00 E= 8.374142D+05 Symmetry=b1 + MO Center= -7.8D-21, -1.8D-26, 5.8D-19, r^2= 1.9D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.602021 1 Ts px 30 -1.365780 1 Ts px + 36 -1.057171 1 Ts px 39 0.621265 1 Ts px + 42 -0.369200 1 Ts px 45 0.229981 1 Ts px + 48 -0.150519 1 Ts px 51 0.104407 1 Ts px + 27 -0.101224 1 Ts px 54 -0.076574 1 Ts px + + Vector 247 Occ=0.000000D+00 E= 1.312585D+06 Symmetry=a1 + MO Center= 1.8D-25, 1.3D-26, -1.1D-18, r^2= 1.4D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -3.395822 1 Ts s 2 3.241820 1 Ts s + 4 2.857395 1 Ts s 5 -2.286272 1 Ts s + 6 1.791091 1 Ts s 1 -1.743221 1 Ts s + 7 -1.389944 1 Ts s 8 1.063980 1 Ts s + 9 -0.808731 1 Ts s 10 0.613505 1 Ts s + + Vector 248 Occ=0.000000D+00 E= 1.521050D+06 Symmetry=a1 + MO Center= 3.7D-27, 3.1D-27, -1.0D-17, r^2= 5.0D-08 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.419414 1 Ts pz 29 1.375898 1 Ts pz + 35 0.865399 1 Ts pz 38 -0.485666 1 Ts pz + 41 0.277454 1 Ts pz 44 -0.165771 1 Ts pz + 47 0.103067 1 Ts pz 50 -0.067395 1 Ts pz + 53 0.046555 1 Ts pz 56 -0.034041 1 Ts pz + + Vector 249 Occ=0.000000D+00 E= 1.521050D+06 Symmetry=b2 + MO Center= 2.4D-26, -3.4D-21, 3.3D-21, r^2= 5.0D-08 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.419414 1 Ts py 28 1.375898 1 Ts py + 34 0.865399 1 Ts py 37 -0.485666 1 Ts py + 40 0.277454 1 Ts py 43 -0.165771 1 Ts py + 46 0.103067 1 Ts py 49 -0.067395 1 Ts py + 52 0.046555 1 Ts py 55 -0.034041 1 Ts py + + Vector 250 Occ=0.000000D+00 E= 1.521050D+06 Symmetry=b1 + MO Center= 7.9D-21, -2.5D-25, 1.8D-19, r^2= 5.0D-08 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.419414 1 Ts px 27 1.375898 1 Ts px + 33 0.865399 1 Ts px 36 -0.485666 1 Ts px + 39 0.277454 1 Ts px 42 -0.165771 1 Ts px + 45 0.103067 1 Ts px 48 -0.067395 1 Ts px + 51 0.046555 1 Ts px 54 -0.034041 1 Ts px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 30 29 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 45 44 46 47 48 49 50 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 59 57 58 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.923 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 68 67 69 70 + overlap 1.000 1.000 1.000 0.923 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 94 93 95 96 97 98 99 100 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 110 109 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 117 118 119 120 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 123 122 124 125 126 127 128 129 130 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 137 138 139 140 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 142 143 144 145 146 147 148 149 150 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 151 152 153 154 155 156 157 158 159 160 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 161 162 163 164 165 166 167 168 169 170 + beta 161 162 163 164 165 166 167 168 169 170 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 171 172 173 174 175 176 177 178 179 180 + beta 171 172 173 174 175 176 177 178 179 180 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 181 182 183 184 185 186 187 188 189 190 + beta 181 182 183 184 185 186 187 188 189 190 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 191 192 193 194 195 196 197 198 199 200 + beta 191 192 193 194 195 196 197 198 199 200 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 201 202 203 204 205 206 207 208 209 210 + beta 201 202 203 204 205 206 207 208 209 210 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 211 212 213 214 215 216 217 218 219 220 + beta 211 212 213 214 215 216 217 218 219 220 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 221 222 223 224 225 226 227 228 229 230 + beta 221 222 223 224 225 226 227 228 229 230 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 231 232 233 234 235 236 237 238 239 240 + beta 231 232 233 234 235 236 237 238 239 240 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 241 242 243 244 245 246 247 248 249 250 + beta 241 242 243 246 244 245 247 250 248 249 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7502 (Exact = 0.7500) + + + Task times cpu: 915.6s wall: 915.6s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 55 + current total bytes 0 0 + maximum total bytes 997920 36601256 + maximum total K-bytes 998 36602 + maximum total M-bytes 1 37 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + 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: 915.8s wall: 915.8s diff --git a/QA/tests/input_atom_names/generate.sh b/QA/tests/input_atom_names/generate.sh new file mode 100755 index 0000000000..6d34d9c952 --- /dev/null +++ b/QA/tests/input_atom_names/generate.sh @@ -0,0 +1,70 @@ +#!/bin/bash + +for atom in \ + 'H' 'He' 'Li' 'Be' 'B' 'C' 'N' 'O' 'F' 'Ne' \ + 'Na' 'Mg' 'Al' 'Si' 'P' 'S' 'Cl' 'Ar' 'K' 'Ca' \ + 'Sc' 'Ti' 'V' 'Cr' 'Mn' 'Fe' 'Co' 'Ni' 'Cu' 'Zn' \ + 'Ga' 'Ge' 'As' 'Se' 'Br' 'Kr' 'Rb' 'Sr' 'Y' 'Zr' \ + 'Nb' 'Mo' 'Tc' 'Ru' 'Rh' 'Pd' 'Ag' 'Cd' 'In' 'Sn' \ + 'Sb' 'Te' 'I' 'Xe' 'Cs' 'Ba' 'La' 'Ce' 'Pr' 'Nd' \ + 'Pm' 'Sm' 'Eu' 'Gd' 'Tb' 'Dy' 'Ho' 'Er' 'Tm' 'Yb' \ + 'Lu' 'Hf' 'Ta' 'W' 'Re' 'Os' 'Ir' 'Pt' 'Au' 'Hg' \ + 'Tl' 'Pb' 'Bi' 'Po' 'At' 'Rn' 'Fr' 'Ra' 'Ac' 'Th' \ + 'Pa' 'U' 'Np' 'Pu' 'Am' 'Cm' 'Bk' 'Cf' 'Es' 'Fm' \ + 'Md' 'No' 'Lr' 'Rf' 'Db' 'Sg' 'Bh' 'Hs' 'Mt' 'Ds' \ + 'Rg' 'Cn' 'Nh' 'Fl' 'Mc' 'Lv' 'Ts' 'Og' 'Uue' 'Ubn' \ + 'Hydrogen' 'Helium' 'Lithium' 'Beryllium' 'Boron' \ + 'Carbon' 'Nitrogen' 'Oxygen' 'Fluorine' 'Neon' 'Sodium' \ + 'Magnesium' 'Aluminium' 'Silicon' 'Phosphorous' \ + 'Sulphur' 'Chlorine' 'Argon' 'Potassium' 'Calcium' \ + 'Scandium' 'Titanium' 'Vanadium' 'Chromium' 'Manganese' \ + 'Iron' 'Cobalt' 'Nickel' 'Copper' 'Zinc' 'Gallium' \ + 'Germanium' 'Arsenic' 'Selenium' 'Bromine' 'Krypton' \ + 'Rubidium' 'Strontium' 'Yttrium' 'Zirconium' 'Niobium' \ + 'Molybdenum' 'Technetium' 'Ruthenium' 'Rhodium' \ + 'Palladium' 'Silver' 'Cadmium' 'Indium' 'Tin' \ + 'Antinomy' 'Tellurium' 'Iodine' 'Xenon' 'Caesium' \ + 'Barium' 'Lanthanum' 'Cerium' 'Praseodymium' 'Neodymium' \ + 'Promethium' 'Samarium' 'Europium' 'Gadolinium' \ + 'Terbium' 'Dysprosium' 'Holmium' 'Erbium' 'Thulium' \ + 'Ytterbium' 'Lutetium' 'Hafnium' 'Tantalum' 'Tungsten' \ + 'Rhenium' 'Osmium' 'Iridium' 'Platinum' 'Gold' \ + 'Mercury' 'Thallium' 'Lead' 'Bismuth' 'Polonium' \ + 'Astatine' 'Radon' 'Francium' 'Radium' 'Actinium' \ + 'Thorium' 'Protoactinium' 'Uranium' 'Neptunium' \ + 'Plutonium' 'Americium' 'Curium' 'Berkelium' \ + 'Californium' 'Einsteinium' 'Fermium' 'Mendelevium' \ + 'Nobelium' 'Lawrencium' 'Rutherfordium' 'Dubnium' \ + 'Seaborgium' 'Bohrium' 'Hassium' 'Meitnerium' \ + 'Darmstadtium' 'Roentgenium' 'Copernicium' 'Nihonium' \ + 'Flerovium' 'Moscovium' 'Livermorium' 'Tennessine' \ + 'Oganesson' 'Ununennium' 'Unbinilium' +do + +echo " +start scratch_${atom} + +basis spherical bse + * library AHGBS-5 +end + +geometry units bohr + ${atom} 0.0 0.0 0.0 +end + +relativistic + douglas-kroll dkh +end + +dft + odft + xc slater +end + +#print rtdb +#print rtdbvalues + +task dft ignore +" > ${atom}.nw || echo "${atom}" failed + +done diff --git a/QA/tests/input_atom_names/run.sh b/QA/tests/input_atom_names/run.sh new file mode 100755 index 0000000000..b358ede873 --- /dev/null +++ b/QA/tests/input_atom_names/run.sh @@ -0,0 +1,46 @@ +#!/bin/bash + +for atom in \ + 'H' 'He' 'Li' 'Be' 'B' 'C' 'N' 'O' 'F' 'Ne' \ + 'Na' 'Mg' 'Al' 'Si' 'P' 'S' 'Cl' 'Ar' 'K' 'Ca' \ + 'Sc' 'Ti' 'V' 'Cr' 'Mn' 'Fe' 'Co' 'Ni' 'Cu' 'Zn' \ + 'Ga' 'Ge' 'As' 'Se' 'Br' 'Kr' 'Rb' 'Sr' 'Y' 'Zr' \ + 'Nb' 'Mo' 'Tc' 'Ru' 'Rh' 'Pd' 'Ag' 'Cd' 'In' 'Sn' \ + 'Sb' 'Te' 'I' 'Xe' 'Cs' 'Ba' 'La' 'Ce' 'Pr' 'Nd' \ + 'Pm' 'Sm' 'Eu' 'Gd' 'Tb' 'Dy' 'Ho' 'Er' 'Tm' 'Yb' \ + 'Lu' 'Hf' 'Ta' 'W' 'Re' 'Os' 'Ir' 'Pt' 'Au' 'Hg' \ + 'Tl' 'Pb' 'Bi' 'Po' 'At' 'Rn' 'Fr' 'Ra' 'Ac' 'Th' \ + 'Pa' 'U' 'Np' 'Pu' 'Am' 'Cm' 'Bk' 'Cf' 'Es' 'Fm' \ + 'Md' 'No' 'Lr' 'Rf' 'Db' 'Sg' 'Bh' 'Hs' 'Mt' 'Ds' \ + 'Rg' 'Cn' 'Nh' 'Fl' 'Mc' 'Lv' 'Ts' 'Og' 'Uue' 'Ubn' \ + 'Hydrogen' 'Helium' 'Lithium' 'Beryllium' 'Boron' \ + 'Carbon' 'Nitrogen' 'Oxygen' 'Fluorine' 'Neon' 'Sodium' \ + 'Magnesium' 'Aluminium' 'Silicon' 'Phosphorous' \ + 'Sulphur' 'Chlorine' 'Argon' 'Potassium' 'Calcium' \ + 'Scandium' 'Titanium' 'Vanadium' 'Chromium' 'Manganese' \ + 'Iron' 'Cobalt' 'Nickel' 'Copper' 'Zinc' 'Gallium' \ + 'Germanium' 'Arsenic' 'Selenium' 'Bromine' 'Krypton' \ + 'Rubidium' 'Strontium' 'Yttrium' 'Zirconium' 'Niobium' \ + 'Molybdenum' 'Technetium' 'Ruthenium' 'Rhodium' \ + 'Palladium' 'Silver' 'Cadmium' 'Indium' 'Tin' \ + 'Antinomy' 'Tellurium' 'Iodine' 'Xenon' 'Caesium' \ + 'Barium' 'Lanthanum' 'Cerium' 'Praseodymium' 'Neodymium' \ + 'Promethium' 'Samarium' 'Europium' 'Gadolinium' \ + 'Terbium' 'Dysprosium' 'Holmium' 'Erbium' 'Thulium' \ + 'Ytterbium' 'Lutetium' 'Hafnium' 'Tantalum' 'Tungsten' \ + 'Rhenium' 'Osmium' 'Iridium' 'Platinum' 'Gold' \ + 'Mercury' 'Thallium' 'Lead' 'Bismuth' 'Polonium' \ + 'Astatine' 'Radon' 'Francium' 'Radium' 'Actinium' \ + 'Thorium' 'Protoactinium' 'Uranium' 'Neptunium' \ + 'Plutonium' 'Americium' 'Curium' 'Berkelium' \ + 'Californium' 'Einsteinium' 'Fermium' 'Mendelevium' \ + 'Nobelium' 'Lawrencium' 'Rutherfordium' 'Dubnium' \ + 'Seaborgium' 'Bohrium' 'Hassium' 'Meitnerium' \ + 'Darmstadtium' 'Roentgenium' 'Copernicium' 'Nihonium' \ + 'Flerovium' 'Moscovium' 'Livermorium' 'Tennessine' \ + 'Oganesson' 'Ununennium' 'Unbinilium' +do + +${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem ${atom}.nw >& ${atom}.log + +done diff --git a/src/NWints/simint/source/nwcsim_facef90.F b/src/NWints/simint/source/nwcsim_facef90.F index e713bd4217..3177bae25f 100644 --- a/src/NWints/simint/source/nwcsim_facef90.F +++ b/src/NWints/simint/source/nwcsim_facef90.F @@ -141,11 +141,7 @@ subroutine nwcsim_init(rtdb,nbas,bases,num_der) c c iszb_2e4c=isz_2e4c - if(num_der.eq.1) then - memb_2e4c = mem_2e4c + mem_2e4c/5 - else - memb_2e4c = mem_2e4c + mem_2e4c/10 ! +10% to be safe - endif + memb_2e4c = mem_2e4c + mem_2e4c/5 ! +20% to be safe call util_align(isz_2e4c,SIMINT_SIMD_LEN) call util_align(mem_2e4c,SIMINT_SIMD_LEN) call util_align(memb_2e4c,SIMINT_SIMD_LEN) diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile index 2b53498e6a..87138624c1 100644 --- a/src/geom/GNUmakefile +++ b/src/geom/GNUmakefile @@ -8,7 +8,7 @@ OBJ = geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o \ geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o - HEADERS = geom.fh geomP.fh + HEADERS = geom.fh geomP.fh periodic.fh USES_BLAS = geom.F geom_input.F geom_print_ecce.F geom_hnd.F geom_3d.F geom_getsym.F geom_2d.F UNSET_OPENMP = 1 diff --git a/src/geom/geom.F b/src/geom/geom.F index 282989e107..089c6de750 100644 --- a/src/geom/geom.F +++ b/src/geom/geom.F @@ -1056,6 +1056,7 @@ logical function geom_rtdb_store(rtdb, geom, name) implicit none #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" #include "rtdb.fh" #include "mafdecls.fh" #include "util.fh" @@ -3327,8 +3328,7 @@ logical function geom_tag_to_element(tag, symbol, element, atn) #include "inp.fh" #include "nwc_const.fh" #include "geomP.fh" - character*2 symbols(nelements) - character*16 elements(nelements) +#include "periodic.fh" character*16 tag !< [Input] the tag, e.g. He232 character*(*) symbol !< [Output] the chemical symbol, e.g. He character*(*) element !< [Output] the element, e.g. Helium @@ -3339,48 +3339,6 @@ logical function geom_tag_to_element(tag, symbol, element, atn) c integer lbuf, ind character*16 buf - character*1 sym1(14) ! 1 character atomic symbols+atomic no.s - integer atn1(14) - data symbols/ - $ 'H ', 'He', 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', - $ 'Na', 'Mg', 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar', 'K ', 'Ca', - $ 'Sc', 'Ti', 'V ', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', - $ 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y ', 'Zr', - $ 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', - $ 'Sb', 'Te', 'I ', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', - $ 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', - $ 'Lu', 'Hf', 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', - $ 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', - $ 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', - $ 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', - $ 'Rg', 'Cn'/ - data elements/ - $ 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron', - $ 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium', - $ 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorous', - $ 'Sulphur', 'Chlorine', 'Argon', 'Potassium', 'Calcium', - $ 'Scandium', 'Titanium', 'Vanadium', 'Chromium', 'Manganese', - $ 'Iron', 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', - $ 'Germanium', 'Arsenic', 'Selenium', 'Bromine', 'Krypton', - $ 'Rubidium', 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', - $ 'Molybdenum', 'Technetium', 'Ruthenium', 'Rhodium', - $ 'Palladium', 'Silver', 'Cadmium', 'Indium', 'Tin', - $ 'Antinomy', 'Tellurium', 'Iodine', 'Xenon', 'Caesium', - $ 'Barium', 'Lanthanum', 'Cerium', 'Praseodymium', 'Neodymium', - $ 'Promethium', 'Samarium', 'Europium', 'Gadolinium', - $ 'Terbium', 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', - $ 'Ytterbium', 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', - $ 'Rhenium', 'Osmium', 'Iridium', 'Platinum', 'Gold', - $ 'Mercury', 'Thallium', 'Lead', 'Bismuth', 'Polonium', - $ 'Astatine', 'Radon', 'Francium', 'Radium', 'Actinium', - $ 'Thorium', 'Protoactinium', 'Uranium', 'Neptunium', - $ 'Plutonium', 'Americium', 'Curium', 'Berkelium', - $ 'Californium', 'Einsteinium', 'Fermium', 'Mendelevium', - $ 'Nobelium', 'Lawrencium','Rutherfordium','Dubnium', - $ 'Seaborgium','Bohrium','Hassium','Meitnerium', - $ 'Darmstadtium', 'Roentgenium', 'Copernicium'/ - data sym1/'H','B','C','N','O','F','P','S','K','V','Y','I','W','U'/ - data atn1/ 1 , 5 , 6 , 7 , 8 , 9 , 15, 16, 19, 23, 39, 53, 74, 92/ geom_tag_to_element = .false. c @@ -3416,6 +3374,21 @@ logical function geom_tag_to_element(tag, symbol, element, atn) enddo end if c +c Failed ... attempt to match the first three characters +c against three character element names for Z>118 +c + if (buf(3:3) .ne. ' ') then + ! size() is a F95 intrinsic, and is better than hard-coding the size of the arrays for Z>118 + if (inp_match(size(sym3), .false., buf(1:3), sym3, ind)) then + ind = atn3(ind) + symbol = symbols(ind) + element = elements(ind) + atn = ind + geom_tag_to_element = .true. + return + end if + end if +c c Failed ... attempt to match the first two characters c against two character element names c @@ -3440,6 +3413,9 @@ logical function geom_tag_to_element(tag, symbol, element, atn) return end if c +c disabled because could do what the user is not asking for +c e.g.: recognize 'jnk' as 'nitrogen' +#if 0 if (inp_match(14, .false., buf(2:2), sym1, ind)) then ind = atn1(ind) symbol = symbols(ind) @@ -3448,6 +3424,7 @@ logical function geom_tag_to_element(tag, symbol, element, atn) geom_tag_to_element = .true. return end if +#endif cc c Nothing matched c @@ -3462,13 +3439,12 @@ function geom_tag_to_charge_gen(nt,ns,tag,q) #include "inp.fh" #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" logical geom_tag_to_charge_gen integer nt integer ns integer i logical match - character*2 symbols(nelements) - character*16 elements(nelements) character*1 tag(nt*ns) ! [input] double precision q(nt) ! [output] c @@ -3478,48 +3454,6 @@ function geom_tag_to_charge_gen(nt,ns,tag,q) integer j,offset integer lbuf, ind character*16 buf - character*1 sym1(14) ! 1 character atomic symbols+atomic no.s - integer atn1(14) - data symbols/ - $ 'H ', 'He', 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', - $ 'Na', 'Mg', 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar', 'K ', 'Ca', - $ 'Sc', 'Ti', 'V ', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', - $ 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y ', 'Zr', - $ 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', - $ 'Sb', 'Te', 'I ', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', - $ 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', - $ 'Lu', 'Hf', 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', - $ 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', - $ 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', - $ 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', - $ 'Rg', 'Cn'/ - data elements/ - $ 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron', - $ 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium', - $ 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorous', - $ 'Sulphur', 'Chlorine', 'Argon', 'Potassium', 'Calcium', - $ 'Scandium', 'Titanium', 'Vanadium', 'Chromium', 'Manganese', - $ 'Iron', 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', - $ 'Germanium', 'Arsenic', 'Selenium', 'Bromine', 'Krypton', - $ 'Rubidium', 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', - $ 'Molybdenum', 'Technetium', 'Ruthenium', 'Rhodium', - $ 'Palladium', 'Silver', 'Cadmium', 'Indium', 'Tin', - $ 'Antinomy', 'Tellurium', 'Iodine', 'Xenon', 'Caesium', - $ 'Barium', 'Lanthanum', 'Cerium', 'Praseodymium', 'Neodymium', - $ 'Promethium', 'Samarium', 'Europium', 'Gadolinium', - $ 'Terbium', 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', - $ 'Ytterbium', 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', - $ 'Rhenium', 'Osmium', 'Iridium', 'Platinum', 'Gold', - $ 'Mercury', 'Thallium', 'Lead', 'Bismuth', 'Polonium', - $ 'Astatine', 'Radon', 'Francium', 'Radium', 'Actinium', - $ 'Thorium', 'Protoactinium', 'Uranium', 'Neptunium', - $ 'Plutonium', 'Americium', 'Curium', 'Berkelium', - $ 'Californium', 'Einsteinium', 'Fermium', 'Mendelevium', - $ 'Nobelium', 'Lawrencium','Rutherfordium','Dubnium', - $ 'Seaborgium','Bohrium','Hassium','Meitnerium', - $ 'Darmstadtium', 'Roentgenium', 'Copernicium'/ - data sym1/'H','B','C','N','O','F','P','S','K','V','Y','I','W','U'/ - data atn1/ 1 , 5 , 6 , 7 , 8 , 9 , 15, 16, 19, 23, 39, 53, 74, 92/ geom_tag_to_charge_gen = .false. c @@ -3602,12 +3536,11 @@ function geom_tag_to_charge(nt,tag,q) #include "inp.fh" #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" logical geom_tag_to_charge integer nt integer i logical match - character*2 symbols(nelements) - character*16 elements(nelements) character*16 tag(nt) ! [input] double precision q(nt) ! [output] c @@ -3616,48 +3549,6 @@ function geom_tag_to_charge(nt,tag,q) c integer lbuf, ind character*16 buf - character*1 sym1(14) ! 1 character atomic symbols+atomic no.s - integer atn1(14) - data symbols/ - $ 'H ', 'He', 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', - $ 'Na', 'Mg', 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar', 'K ', 'Ca', - $ 'Sc', 'Ti', 'V ', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', - $ 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y ', 'Zr', - $ 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', - $ 'Sb', 'Te', 'I ', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', - $ 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', - $ 'Lu', 'Hf', 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', - $ 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', - $ 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', - $ 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', - $ 'Rg', 'Cn'/ - data elements/ - $ 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron', - $ 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium', - $ 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorous', - $ 'Sulphur', 'Chlorine', 'Argon', 'Potassium', 'Calcium', - $ 'Scandium', 'Titanium', 'Vanadium', 'Chromium', 'Manganese', - $ 'Iron', 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', - $ 'Germanium', 'Arsenic', 'Selenium', 'Bromine', 'Krypton', - $ 'Rubidium', 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', - $ 'Molybdenum', 'Technetium', 'Ruthenium', 'Rhodium', - $ 'Palladium', 'Silver', 'Cadmium', 'Indium', 'Tin', - $ 'Antinomy', 'Tellurium', 'Iodine', 'Xenon', 'Caesium', - $ 'Barium', 'Lanthanum', 'Cerium', 'Praseodymium', 'Neodymium', - $ 'Promethium', 'Samarium', 'Europium', 'Gadolinium', - $ 'Terbium', 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', - $ 'Ytterbium', 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', - $ 'Rhenium', 'Osmium', 'Iridium', 'Platinum', 'Gold', - $ 'Mercury', 'Thallium', 'Lead', 'Bismuth', 'Polonium', - $ 'Astatine', 'Radon', 'Francium', 'Radium', 'Actinium', - $ 'Thorium', 'Protoactinium', 'Uranium', 'Neptunium', - $ 'Plutonium', 'Americium', 'Curium', 'Berkelium', - $ 'Californium', 'Einsteinium', 'Fermium', 'Mendelevium', - $ 'Nobelium', 'Lawrencium','Rutherfordium','Dubnium', - $ 'Seaborgium','Bohrium','Hassium','Meitnerium', - $ 'Darmstadtium', 'Roentgenium', 'Copernicium'/ - data sym1/'H','B','C','N','O','F','P','S','K','V','Y','I','W','U'/ - data atn1/ 1 , 5 , 6 , 7 , 8 , 9 , 15, 16, 19, 23, 39, 53, 74, 92/ geom_tag_to_charge = .false. c @@ -3727,12 +3618,11 @@ function geom_tag_to_atn(nt,tag,atn) #include "inp.fh" #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" logical geom_tag_to_atn integer nt integer i logical match - character*2 symbols(nelements) - character*16 elements(nelements) c TP: changed from character*(*) tag(nt) to character*(16) tag(nt) character*(16) tag(nt) ! [input] integer atn(nt) ! [output] @@ -3742,48 +3632,6 @@ function geom_tag_to_atn(nt,tag,atn) c integer lbuf, ind character*16 buf - character*1 sym1(14) ! 1 character atomic symbols+atomic no.s - integer atn1(14) - data symbols/ - $ 'H ', 'He', 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', - $ 'Na', 'Mg', 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar', 'K ', 'Ca', - $ 'Sc', 'Ti', 'V ', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', - $ 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y ', 'Zr', - $ 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', - $ 'Sb', 'Te', 'I ', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', - $ 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', - $ 'Lu', 'Hf', 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', - $ 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', - $ 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', - $ 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', - $ 'Rg', 'Cn'/ - data elements/ - $ 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron', - $ 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium', - $ 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorous', - $ 'Sulphur', 'Chlorine', 'Argon', 'Potassium', 'Calcium', - $ 'Scandium', 'Titanium', 'Vanadium', 'Chromium', 'Manganese', - $ 'Iron', 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', - $ 'Germanium', 'Arsenic', 'Selenium', 'Bromine', 'Krypton', - $ 'Rubidium', 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', - $ 'Molybdenum', 'Technetium', 'Ruthenium', 'Rhodium', - $ 'Palladium', 'Silver', 'Cadmium', 'Indium', 'Tin', - $ 'Antinomy', 'Tellurium', 'Iodine', 'Xenon', 'Caesium', - $ 'Barium', 'Lanthanum', 'Cerium', 'Praseodymium', 'Neodymium', - $ 'Promethium', 'Samarium', 'Europium', 'Gadolinium', - $ 'Terbium', 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', - $ 'Ytterbium', 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', - $ 'Rhenium', 'Osmium', 'Iridium', 'Platinum', 'Gold', - $ 'Mercury', 'Thallium', 'Lead', 'Bismuth', 'Polonium', - $ 'Astatine', 'Radon', 'Francium', 'Radium', 'Actinium', - $ 'Thorium', 'Protoactinium', 'Uranium', 'Neptunium', - $ 'Plutonium', 'Americium', 'Curium', 'Berkelium', - $ 'Californium', 'Einsteinium', 'Fermium', 'Mendelevium', - $ 'Nobelium', 'Lawrencium','Rutherfordium','Dubnium', - $ 'Seaborgium','Bohrium','Hassium','Meitnerium', - $ 'Darmstadtium', 'Roentgenium', 'Copernicium'/ - data sym1/'H','B','C','N','O','F','P','S','K','V','Y','I','W','U'/ - data atn1/ 1 , 5 , 6 , 7 , 8 , 9 , 15, 16, 19, 23, 39, 53, 74, 92/ geom_tag_to_atn = .false. c @@ -4851,6 +4699,7 @@ logical function geom_atn_to_default_mass(atn,mass) #include "errquit.fh" #include "nwc_const.fh" #include "geomP.fh" +#include "periodic.fh" c integer atn !< [Input] the atomic number of element double precision mass !< [Output] the default elemental atomic mass. @@ -4883,6 +4732,12 @@ logical function geom_atn_to_default_mass(atn,mass) & 247.0704d0, 247.0703d0, 251.0796d0, 252.0829d0, 257.0950d0, & 258.0986d0, 259.1009d0, 262.1100d0, 261.1087d0, 262.1138d0, & 266.1219d0, 262.1229d0, 267.1318d0, 268.1388d0 / +cedo masses of isotope with longest half-life from +cedo https://webelements.com/${element_name}/isotopes.html + data (def_masses(i),i=110,120) / + Z 281.0000d0, 280.0000d0, 285.0000d0, 284.0000d0, 289.0000d0, + F 287.0000d0, 292.0000d0, 293.0000d0, 294.0000d0, 0d0, + Z 0d0/ c geom_atn_to_default_mass = .false. c @@ -7289,6 +7144,7 @@ logical function geom_get_def_rcov(atn,rcoval) c #include "stdio.fh" #include "nwc_const.fh" +#include "periodic.fh" #include "geomP.fh" integer atn ! [input] atomic number of element double precision rcoval ! [output] estimate of covalent diff --git a/src/geom/geomP.fh b/src/geom/geomP.fh index d87ecd2d95..2bda7cf631 100644 --- a/src/geom/geomP.fh +++ b/src/geom/geomP.fh @@ -9,7 +9,6 @@ c c max_geom = maximum no. of geometries c max_cent = maximum no. of centers in a geometry c max_geom_rtdb = maximum no. of geometries stored in the rtdb -c nelments = no. of elements that info is stored about c c [The only thing that cannot be dynamically allocated are the c character variables for the tags ... I was lazy and just statically @@ -108,18 +107,15 @@ c zmt_source(1:max_geom) = source of zmatrix (user or autoz) c lenn(1:max_geom) = length of names(geom) minus trailing blanks c lent(1:max_geom) = length of trans(geom) ... c lenr(1:max_geom_rtdb) = length of names_rtdb(geom) ... -c symbols(1:nelements) = symbols for elements -c elements(1:nelements) = names of elements c - integer max_geom, max_cent, max_geom_rtdb, nelements, + integer max_geom, max_cent, max_geom_rtdb, $ max_sym_ops integer max_izmat, max_nzvar, max_zcoord c parameter (max_sym_ops = 192) parameter (max_geom = nw_max_geoms) parameter (max_geom_rtdb = 500) - parameter (nelements = 112) parameter (max_cent = nw_max_atom) parameter (max_nzvar = 6*max_cent) parameter (max_izmat = 4*max_nzvar) @@ -248,4 +244,3 @@ c common/usgeometry/ $ use_primitive(max_geom), $ primitive_center(max_geom) - diff --git a/src/geom/geom_numcore.F b/src/geom/geom_numcore.F index 0067a35cbb..00814172f7 100644 --- a/src/geom/geom_numcore.F +++ b/src/geom/geom_numcore.F @@ -42,6 +42,7 @@ logical function geom_num_core(rtdb, geom, module, ncore) C C INCLUDE FILES #include "nwc_const.fh" +#include "periodic.fh" #include "geomP.fh" #include "rtdb.fh" #include "mafdecls.fh" @@ -86,7 +87,7 @@ logical function geom_num_core(rtdb, geom, module, ncore) $ 18* 9, ! K-Kr, +3s3p $ 18*18, ! Rb-Xe, +4s3d4p $ 32*27, ! Cs-Rn, +5s4d5p - $ 26*43/ ! Fr-Mt, +6s4f5d6p + $ 34*43/ ! Fr-Og, +6s4f5d6p C diff --git a/src/geom/periodic.fh b/src/geom/periodic.fh new file mode 100644 index 0000000000..4ab7fbef0b --- /dev/null +++ b/src/geom/periodic.fh @@ -0,0 +1,57 @@ + integer nelements + parameter (nelements = 120) + character*2 symbols(nelements) + character*16 elements(nelements) + integer atn1(14) + character*1 sym1(14) ! 1 character atomic symbols+atomic no.s +! for Z>118 + integer atn3(2) + character*3 sym3(2) ! 3 character atomic symbols+atomic no.s + data atn1/ + $ 1 , 5 , 6 , 7 , 8 , 9 , 15, 16, 19, 23, 39, 53, 74, 92/ + data sym1/ + $ 'H','B','C','N','O','F','P','S','K','V','Y','I','W','U'/ + data atn3/ + $ 119, 120/ + data sym3/ + $ 'Uue', 'Ubn'/ + data symbols/ + $ 'H ', 'He', 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', + $ 'Na', 'Mg', 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar', 'K ', 'Ca', + $ 'Sc', 'Ti', 'V ', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + $ 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y ', 'Zr', + $ 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', + $ 'Sb', 'Te', 'I ', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', + $ 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', + $ 'Lu', 'Hf', 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', + $ 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', + $ 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', + $ 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', + $ 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og', 'Uu', 'Ub'/ + data elements/ + $ 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron', + $ 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium', + $ 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorous', + $ 'Sulphur', 'Chlorine', 'Argon', 'Potassium', 'Calcium', + $ 'Scandium', 'Titanium', 'Vanadium', 'Chromium', 'Manganese', + $ 'Iron', 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', + $ 'Germanium', 'Arsenic', 'Selenium', 'Bromine', 'Krypton', + $ 'Rubidium', 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', + $ 'Molybdenum', 'Technetium', 'Ruthenium', 'Rhodium', + $ 'Palladium', 'Silver', 'Cadmium', 'Indium', 'Tin', + $ 'Antinomy', 'Tellurium', 'Iodine', 'Xenon', 'Caesium', + $ 'Barium', 'Lanthanum', 'Cerium', 'Praseodymium', 'Neodymium', + $ 'Promethium', 'Samarium', 'Europium', 'Gadolinium', + $ 'Terbium', 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', + $ 'Ytterbium', 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', + $ 'Rhenium', 'Osmium', 'Iridium', 'Platinum', 'Gold', + $ 'Mercury', 'Thallium', 'Lead', 'Bismuth', 'Polonium', + $ 'Astatine', 'Radon', 'Francium', 'Radium', 'Actinium', + $ 'Thorium', 'Protoactinium', 'Uranium', 'Neptunium', + $ 'Plutonium', 'Americium', 'Curium', 'Berkelium', + $ 'Californium', 'Einsteinium', 'Fermium', 'Mendelevium', + $ 'Nobelium', 'Lawrencium','Rutherfordium','Dubnium', + $ 'Seaborgium','Bohrium','Hassium','Meitnerium', + $ 'Darmstadtium', 'Roentgenium', 'Copernicium', 'Nihonium', + $ 'Flerovium', 'Moscovium', 'Livermorium', 'Tennessine', + $ 'Oganesson', 'Ununennium', 'Unbinilium'/ diff --git a/src/nwdft/grid/grid_acc_def.F b/src/nwdft/grid/grid_acc_def.F index 6dfd193d91..0fe4561661 100644 --- a/src/nwdft/grid/grid_acc_def.F +++ b/src/nwdft/grid/grid_acc_def.F @@ -51,7 +51,7 @@ Subroutine grid_acc_def(rtdb) c xfine = 1d-8 c huge = 1d-10 c - integer grid_params(6,2,2,105) + integer grid_params(6,2,2,120) integer i,j,k,l,iptr integer xc_leb_acc2nrd external xc_leb_acc2nrd @@ -275,6 +275,37 @@ Subroutine grid_acc_def(rtdb) . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! Unq(104) & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18/! Unp(105) + data ((((grid_params(i,j,k,l),i=1,6),j=1,2),k=1,2),l=106,120)/ + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 106 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 107 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 108 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 109 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 110 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 111 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 112 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 113 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 114 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 115 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 116 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 117 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 118 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18,! 119 + & 105,130,155,205,235,400,16, 20, 32, 44, 48, 48, + . 84,104,123,141,205,400, 8, 11, 14, 17, 18, 18/! 120 c c Set print options. c diff --git a/src/optim/mepgs/geomP.fh b/src/optim/mepgs/geomP.fh deleted file mode 100644 index ac3b9d69e7..0000000000 --- a/src/optim/mepgs/geomP.fh +++ /dev/null @@ -1,236 +0,0 @@ -* -* $Id$ -* -c -c Private fortran include file for the geometry routines -c -c Parameters -c -c max_geom = maximum no. of geometries -c max_cent = maximum no. of centers in a geometry -c max_geom_rtdb = maximum no. of geometries stored in the rtdb -c nelments = no. of elements that info is stored about -c -c [The only thing that cannot be dynamically allocated are the -c character variables for the tags ... I was lazy and just statically -c dimensioned everything ... just drudge work to dynamically -c allocate though if necessary ... which it hopefully will not be -c ... since only geom.F (and maybe the basis routines) include -c this header file only these need to be recompiled if the parameters -c are changed] -c -c Members of /cgeometry/ -c -c ngeom_rtdb = current no. of geometries on the rtdb -c active(1:max_geom) = true if this geometry is open -c ncenter(1:max_geom) = no. of centers in this geometry -c coords(1:3,1:max_cent,1:max_geom) = cartesian coords of this geometry -c charge(1:max_cent,1:max_geom) = charges associated with centers -c geom_mass(1:max_cent,1:max_geom) = mass associated with centers -c geom_invnucexp(1:max_cent,1:max_geom) = inverse of nuclear exponent -c dipole ... not yet -c quadrupole ... not yet -c pseudopotential ... not yet -c efield(1:3,1:max_geom) = external electric field applied to this system -c oefield = true if efield is on -c angstrom_to_au = scale factor between angstom and atomic units -c include_bqbq(geom) = include bqbq interactions for this molecule -c -c--> symmetry information -c -c sym_sgpnames(1:230) = list of known space groups ... must match spgen -c sym_mgpnames(1:46) = list of known molecular groups ... ditto -c ncenter_unique(1:max_geom) = no. of symmetry unique centers -c unique_cent(1:max_cent,1:max_geom) = list of symmetry unique centers -c group_number(max_geom) = Tony magic group number -c setting_number(max_geom) = Where the symmetry origin is -c max_sym_ops = max. no. of operations in group -c sym_ops(max_sym_op*3,4) = matrix representation of symmetry operators -c molecules -> transformation of cartesians -c periodic -> ask tony! -c sym_op_inv(max_sym_op,max_geom) = index of inverse operation -c sym_num_ops(max_geom) = order of group minus one -c = no. of operations in the group -c sym_center_map_handle(max_geom) = MA handle of integer array -c sym_center_map(center,op)->op*center -c sym_center_map_index(max_geom) = MA index of integer array -c sym_center_map(center,op)->op*center -c -c group_name(max_geom) = symbolic name of the molecular group -c -c--> solid state specific information -c -c isystype(1:max_geom) = 0 (molecular), 1 (polymer), 2 (surface) -c 3 (crystal) -c lattice_vectors(1:3,1:max_geom) = lengths of unit cell axes (angstrom) -c lattice_angles(1:3,1:max_geom) = angles between unit cell axes (angstrom) -c -c amatrix(1:3,1:3,1:max_geom) = matrix that transforms atomic fractional -c coords. to a Cartesian system in bohr. This matrix -c is the unit matrix for molecular systems. -c -c bmatrix(1:3,1:3,1:max_geom) = matrix that transforms reciprocal lattice vectors -c to a Cartesian system (a.u.). This matrix -c is the unit matrix for molecular systems. -c -c amatrix_inv(1:3,1:3,1:max_geom) = used to transform from atomic Cartesian -c coords. to fractional coordinates & can be used -c to resolve the scalar lattice vectors into their -c Cartesian components. This matrix is the unit -c matrix for molecular systems. -c -c volume_direct(1:max_geom) = direct space unit cell volume units = Ang^3 -c metric_matrix(1:3,1:3,1:max_geom) = metric matrix for Bravais lattice -c recip_lat_vectors(1:3,1:max_geom) = reciprocal lattice vectors (angstroms) -c recip_lat_angles(1:3,1:max_geom) = reciprocal lattice angles (degrees) -c -c operiodic = obsolete -c latvec(1:3,1:3,1:max_geom) = obsolete -c -c erep(1:max_geom) = interaction energy of centers with each other -c and external fields. At its simplest this is -c just the nuclear repulsion energy -c ndipole(1:3,1:max_geom) = nuclear dipole moment -c -c Members of /ccgeometry/ -c -c names(1:max_geom) = names of open geometries -c trans(1:max_geom) = translations of names of open geoms -c names_rtdb(1:max_geom_rtdb) = names of geometries in the rtdb -c tag(1:max_cent,1:max_geom) = tags associated with centers -c zmt_source(1:max_geom) = source of zmatrix (user or autoz) -c lenn(1:max_geom) = length of names(geom) minus trailing blanks -c lent(1:max_geom) = length of trans(geom) ... -c lenr(1:max_geom_rtdb) = length of names_rtdb(geom) ... -c symbols(1:nelements) = symbols for elements -c elements(1:nelements) = names of elements -c - - integer max_geom, max_cent, max_geom_rtdb, nelements, - $ max_sym_ops - integer max_izmat, max_nzvar, max_zcoord -c - parameter (max_sym_ops = 192) - parameter (max_geom = nw_max_geoms) - parameter (max_geom_rtdb = 100) - parameter (nelements = 109) - parameter (max_cent = nw_max_atom) - parameter (max_nzvar = 6*max_cent) - parameter (max_izmat = 4*max_nzvar) - parameter (max_zcoord = 16) ! For augmenting autoz -c - logical active, operiodic, oefield, include_bqbq, oecpcent, - $ zmt_ijbond_frz, zmt_ijkang_frz, zmt_ijklto_frz, - $ zmt_ijklop_frz, zmt_ijklnb_frz - - integer ngeom_rtdb, ncenter, lenn, lent, lenr, group_number, - $ ncenter_unique, isystype, setting_number, unique_cent, - $ sym_op_inv, sym_num_ops, sym_center_map_handle, - $ sym_center_map_index, - $ zmt_izmat,zmt_nizmat, - $ zmt_izfrz,zmt_nzfrz, zmt_nzvar, zmt_maxtor, - $ zmt_ijbond, zmt_ijkang, zmt_ijklto, zmt_ijklop, zmt_ijklnb - - double precision coords, charge, efield, latvec, ndipole, erep, - $ lattice_vectors, lattice_angles, amatrix, amatrix_inv, - $ volume_direct, metric_matrix, recip_lat_vectors, - $ recip_lat_angles, sym_ops, angstrom_to_au, geom_invnucexp, - $ geom_mass,bmatrix, velocities, zmt_varsign, zmt_cvr_scaling, - $ zmt_ijbond_val, zmt_ijkang_val, zmt_ijklto_val, - $ zmt_ijklop_val, zmt_ijklnb_val, zmt_izfrz_val - - common/cgeometry/ -* doubles - $ coords(3,max_cent,max_geom), - $ velocities(3,max_cent,max_geom), - $ charge(max_cent,max_geom), - $ geom_mass(max_cent,max_geom), - $ geom_invnucexp(max_cent,max_geom), - $ efield(3, max_geom), - $ latvec(3,3, max_geom), ! Obsolete ? - $ erep(max_geom), - $ ndipole(3,max_geom), - $ lattice_vectors(1:3,1:max_geom), - $ lattice_angles(1:3,1:max_geom), - $ recip_lat_vectors(1:3,1:max_geom), - $ recip_lat_angles(1:3,1:max_geom), - $ amatrix(3,3,max_geom), - $ bmatrix(3,3,max_geom), - $ amatrix_inv(3,3,max_geom), - $ sym_ops(max_sym_ops*3,4,max_geom), - $ metric_matrix(3,3,max_geom), - $ volume_direct(max_geom), - $ angstrom_to_au, - $ zmt_varsign(max_nzvar,max_geom), - $ zmt_cvr_scaling(max_geom), - $ zmt_ijbond_val(max_zcoord,max_geom), - $ zmt_ijkang_val(max_zcoord,max_geom), - $ zmt_ijklto_val(max_zcoord,max_geom), - $ zmt_ijklop_val(max_zcoord,max_geom), - $ zmt_ijklnb_val(max_zcoord,max_geom), - $ zmt_izfrz_val(max_nzvar,max_geom), -* integers & logicals - $ ncenter(max_geom), - $ active(max_geom), - $ lenn(max_geom), - $ lent(max_geom), - $ lenr(max_geom_rtdb), - $ operiodic(max_geom), ! Obsolete ? - $ oefield(max_geom), - $ isystype(1:max_geom), - $ ncenter_unique(1:max_geom), - $ unique_cent(1:max_cent,1:max_geom), - $ group_number(max_geom), - $ setting_number(max_geom), - $ sym_op_inv(max_sym_ops,max_geom), - $ sym_num_ops(max_geom), - $ sym_center_map_handle(max_geom), - $ sym_center_map_index(max_geom), - $ include_bqbq(max_geom), - $ oecpcent(max_cent,max_geom), - $ ngeom_rtdb, - $ zmt_nizmat(max_geom), - $ zmt_nzfrz(max_geom), - $ zmt_nzvar(max_geom), - $ zmt_maxtor(max_geom), - $ zmt_izmat(max_izmat,max_geom), - $ zmt_izfrz(max_nzvar,max_geom), - $ zmt_ijbond(2,max_zcoord,max_geom), - $ zmt_ijkang(3,max_zcoord,max_geom), - $ zmt_ijklto(4,max_zcoord,max_geom), - $ zmt_ijklop(4,max_zcoord,max_geom), - $ zmt_ijklnb(4,max_zcoord,max_geom), - $ zmt_ijbond_frz(max_zcoord,max_geom), - $ zmt_ijkang_frz(max_zcoord,max_geom), - $ zmt_ijklto_frz(max_zcoord,max_geom), - $ zmt_ijklop_frz(max_zcoord,max_geom), - $ zmt_ijklnb_frz(max_zcoord,max_geom) -c - character*256 names, names_rtdb, trans - character*16 tags - character*10 group_name - character*10 user_units - character*10 sym_spgnames,sym_molgnames - character*8 zmt_varname, zmt_source, - $ zmt_ijbond_nam, zmt_ijkang_nam, zmt_ijklto_nam, - $ zmt_ijklop_nam, zmt_ijklnb_nam - - common/ccgeometry/ - $ names(1:max_geom), - $ trans(1:max_geom), - $ names_rtdb(1:max_geom_rtdb), - $ tags(max_cent, max_geom), - $ group_name(max_geom), - $ user_units(max_geom), - $ sym_spgnames(230), - $ sym_molgnames(46), - $ zmt_varname(max_izmat,max_geom), - $ zmt_source(max_geom), - $ zmt_ijbond_nam(max_zcoord,max_geom), - $ zmt_ijkang_nam(max_zcoord,max_geom), - $ zmt_ijklto_nam(max_zcoord,max_geom), - $ zmt_ijklop_nam(max_zcoord,max_geom), - $ zmt_ijklnb_nam(max_zcoord,max_geom) -c - - diff --git a/src/optim/tropt/geomP.fh b/src/optim/tropt/geomP.fh deleted file mode 100644 index ac3b9d69e7..0000000000 --- a/src/optim/tropt/geomP.fh +++ /dev/null @@ -1,236 +0,0 @@ -* -* $Id$ -* -c -c Private fortran include file for the geometry routines -c -c Parameters -c -c max_geom = maximum no. of geometries -c max_cent = maximum no. of centers in a geometry -c max_geom_rtdb = maximum no. of geometries stored in the rtdb -c nelments = no. of elements that info is stored about -c -c [The only thing that cannot be dynamically allocated are the -c character variables for the tags ... I was lazy and just statically -c dimensioned everything ... just drudge work to dynamically -c allocate though if necessary ... which it hopefully will not be -c ... since only geom.F (and maybe the basis routines) include -c this header file only these need to be recompiled if the parameters -c are changed] -c -c Members of /cgeometry/ -c -c ngeom_rtdb = current no. of geometries on the rtdb -c active(1:max_geom) = true if this geometry is open -c ncenter(1:max_geom) = no. of centers in this geometry -c coords(1:3,1:max_cent,1:max_geom) = cartesian coords of this geometry -c charge(1:max_cent,1:max_geom) = charges associated with centers -c geom_mass(1:max_cent,1:max_geom) = mass associated with centers -c geom_invnucexp(1:max_cent,1:max_geom) = inverse of nuclear exponent -c dipole ... not yet -c quadrupole ... not yet -c pseudopotential ... not yet -c efield(1:3,1:max_geom) = external electric field applied to this system -c oefield = true if efield is on -c angstrom_to_au = scale factor between angstom and atomic units -c include_bqbq(geom) = include bqbq interactions for this molecule -c -c--> symmetry information -c -c sym_sgpnames(1:230) = list of known space groups ... must match spgen -c sym_mgpnames(1:46) = list of known molecular groups ... ditto -c ncenter_unique(1:max_geom) = no. of symmetry unique centers -c unique_cent(1:max_cent,1:max_geom) = list of symmetry unique centers -c group_number(max_geom) = Tony magic group number -c setting_number(max_geom) = Where the symmetry origin is -c max_sym_ops = max. no. of operations in group -c sym_ops(max_sym_op*3,4) = matrix representation of symmetry operators -c molecules -> transformation of cartesians -c periodic -> ask tony! -c sym_op_inv(max_sym_op,max_geom) = index of inverse operation -c sym_num_ops(max_geom) = order of group minus one -c = no. of operations in the group -c sym_center_map_handle(max_geom) = MA handle of integer array -c sym_center_map(center,op)->op*center -c sym_center_map_index(max_geom) = MA index of integer array -c sym_center_map(center,op)->op*center -c -c group_name(max_geom) = symbolic name of the molecular group -c -c--> solid state specific information -c -c isystype(1:max_geom) = 0 (molecular), 1 (polymer), 2 (surface) -c 3 (crystal) -c lattice_vectors(1:3,1:max_geom) = lengths of unit cell axes (angstrom) -c lattice_angles(1:3,1:max_geom) = angles between unit cell axes (angstrom) -c -c amatrix(1:3,1:3,1:max_geom) = matrix that transforms atomic fractional -c coords. to a Cartesian system in bohr. This matrix -c is the unit matrix for molecular systems. -c -c bmatrix(1:3,1:3,1:max_geom) = matrix that transforms reciprocal lattice vectors -c to a Cartesian system (a.u.). This matrix -c is the unit matrix for molecular systems. -c -c amatrix_inv(1:3,1:3,1:max_geom) = used to transform from atomic Cartesian -c coords. to fractional coordinates & can be used -c to resolve the scalar lattice vectors into their -c Cartesian components. This matrix is the unit -c matrix for molecular systems. -c -c volume_direct(1:max_geom) = direct space unit cell volume units = Ang^3 -c metric_matrix(1:3,1:3,1:max_geom) = metric matrix for Bravais lattice -c recip_lat_vectors(1:3,1:max_geom) = reciprocal lattice vectors (angstroms) -c recip_lat_angles(1:3,1:max_geom) = reciprocal lattice angles (degrees) -c -c operiodic = obsolete -c latvec(1:3,1:3,1:max_geom) = obsolete -c -c erep(1:max_geom) = interaction energy of centers with each other -c and external fields. At its simplest this is -c just the nuclear repulsion energy -c ndipole(1:3,1:max_geom) = nuclear dipole moment -c -c Members of /ccgeometry/ -c -c names(1:max_geom) = names of open geometries -c trans(1:max_geom) = translations of names of open geoms -c names_rtdb(1:max_geom_rtdb) = names of geometries in the rtdb -c tag(1:max_cent,1:max_geom) = tags associated with centers -c zmt_source(1:max_geom) = source of zmatrix (user or autoz) -c lenn(1:max_geom) = length of names(geom) minus trailing blanks -c lent(1:max_geom) = length of trans(geom) ... -c lenr(1:max_geom_rtdb) = length of names_rtdb(geom) ... -c symbols(1:nelements) = symbols for elements -c elements(1:nelements) = names of elements -c - - integer max_geom, max_cent, max_geom_rtdb, nelements, - $ max_sym_ops - integer max_izmat, max_nzvar, max_zcoord -c - parameter (max_sym_ops = 192) - parameter (max_geom = nw_max_geoms) - parameter (max_geom_rtdb = 100) - parameter (nelements = 109) - parameter (max_cent = nw_max_atom) - parameter (max_nzvar = 6*max_cent) - parameter (max_izmat = 4*max_nzvar) - parameter (max_zcoord = 16) ! For augmenting autoz -c - logical active, operiodic, oefield, include_bqbq, oecpcent, - $ zmt_ijbond_frz, zmt_ijkang_frz, zmt_ijklto_frz, - $ zmt_ijklop_frz, zmt_ijklnb_frz - - integer ngeom_rtdb, ncenter, lenn, lent, lenr, group_number, - $ ncenter_unique, isystype, setting_number, unique_cent, - $ sym_op_inv, sym_num_ops, sym_center_map_handle, - $ sym_center_map_index, - $ zmt_izmat,zmt_nizmat, - $ zmt_izfrz,zmt_nzfrz, zmt_nzvar, zmt_maxtor, - $ zmt_ijbond, zmt_ijkang, zmt_ijklto, zmt_ijklop, zmt_ijklnb - - double precision coords, charge, efield, latvec, ndipole, erep, - $ lattice_vectors, lattice_angles, amatrix, amatrix_inv, - $ volume_direct, metric_matrix, recip_lat_vectors, - $ recip_lat_angles, sym_ops, angstrom_to_au, geom_invnucexp, - $ geom_mass,bmatrix, velocities, zmt_varsign, zmt_cvr_scaling, - $ zmt_ijbond_val, zmt_ijkang_val, zmt_ijklto_val, - $ zmt_ijklop_val, zmt_ijklnb_val, zmt_izfrz_val - - common/cgeometry/ -* doubles - $ coords(3,max_cent,max_geom), - $ velocities(3,max_cent,max_geom), - $ charge(max_cent,max_geom), - $ geom_mass(max_cent,max_geom), - $ geom_invnucexp(max_cent,max_geom), - $ efield(3, max_geom), - $ latvec(3,3, max_geom), ! Obsolete ? - $ erep(max_geom), - $ ndipole(3,max_geom), - $ lattice_vectors(1:3,1:max_geom), - $ lattice_angles(1:3,1:max_geom), - $ recip_lat_vectors(1:3,1:max_geom), - $ recip_lat_angles(1:3,1:max_geom), - $ amatrix(3,3,max_geom), - $ bmatrix(3,3,max_geom), - $ amatrix_inv(3,3,max_geom), - $ sym_ops(max_sym_ops*3,4,max_geom), - $ metric_matrix(3,3,max_geom), - $ volume_direct(max_geom), - $ angstrom_to_au, - $ zmt_varsign(max_nzvar,max_geom), - $ zmt_cvr_scaling(max_geom), - $ zmt_ijbond_val(max_zcoord,max_geom), - $ zmt_ijkang_val(max_zcoord,max_geom), - $ zmt_ijklto_val(max_zcoord,max_geom), - $ zmt_ijklop_val(max_zcoord,max_geom), - $ zmt_ijklnb_val(max_zcoord,max_geom), - $ zmt_izfrz_val(max_nzvar,max_geom), -* integers & logicals - $ ncenter(max_geom), - $ active(max_geom), - $ lenn(max_geom), - $ lent(max_geom), - $ lenr(max_geom_rtdb), - $ operiodic(max_geom), ! Obsolete ? - $ oefield(max_geom), - $ isystype(1:max_geom), - $ ncenter_unique(1:max_geom), - $ unique_cent(1:max_cent,1:max_geom), - $ group_number(max_geom), - $ setting_number(max_geom), - $ sym_op_inv(max_sym_ops,max_geom), - $ sym_num_ops(max_geom), - $ sym_center_map_handle(max_geom), - $ sym_center_map_index(max_geom), - $ include_bqbq(max_geom), - $ oecpcent(max_cent,max_geom), - $ ngeom_rtdb, - $ zmt_nizmat(max_geom), - $ zmt_nzfrz(max_geom), - $ zmt_nzvar(max_geom), - $ zmt_maxtor(max_geom), - $ zmt_izmat(max_izmat,max_geom), - $ zmt_izfrz(max_nzvar,max_geom), - $ zmt_ijbond(2,max_zcoord,max_geom), - $ zmt_ijkang(3,max_zcoord,max_geom), - $ zmt_ijklto(4,max_zcoord,max_geom), - $ zmt_ijklop(4,max_zcoord,max_geom), - $ zmt_ijklnb(4,max_zcoord,max_geom), - $ zmt_ijbond_frz(max_zcoord,max_geom), - $ zmt_ijkang_frz(max_zcoord,max_geom), - $ zmt_ijklto_frz(max_zcoord,max_geom), - $ zmt_ijklop_frz(max_zcoord,max_geom), - $ zmt_ijklnb_frz(max_zcoord,max_geom) -c - character*256 names, names_rtdb, trans - character*16 tags - character*10 group_name - character*10 user_units - character*10 sym_spgnames,sym_molgnames - character*8 zmt_varname, zmt_source, - $ zmt_ijbond_nam, zmt_ijkang_nam, zmt_ijklto_nam, - $ zmt_ijklop_nam, zmt_ijklnb_nam - - common/ccgeometry/ - $ names(1:max_geom), - $ trans(1:max_geom), - $ names_rtdb(1:max_geom_rtdb), - $ tags(max_cent, max_geom), - $ group_name(max_geom), - $ user_units(max_geom), - $ sym_spgnames(230), - $ sym_molgnames(46), - $ zmt_varname(max_izmat,max_geom), - $ zmt_source(max_geom), - $ zmt_ijbond_nam(max_zcoord,max_geom), - $ zmt_ijkang_nam(max_zcoord,max_geom), - $ zmt_ijklto_nam(max_zcoord,max_geom), - $ zmt_ijklop_nam(max_zcoord,max_geom), - $ zmt_ijklnb_nam(max_zcoord,max_geom) -c - - diff --git a/src/property/prop.F b/src/property/prop.F index 5c9c5d571e..8b1bf62267 100644 --- a/src/property/prop.F +++ b/src/property/prop.F @@ -33,7 +33,7 @@ logical function property(rtdb) c start ecce property output module c call util_print_push - call util_print_rtdb_load(rtdb,'prop') + call util_print_rtdb_load(rtdb,'property') call ecce_print_module_entry('task property') c c Find out if this is a restart diff --git a/src/property/prop_input.F b/src/property/prop_input.F index 1d4c5fe842..e557def80c 100644 --- a/src/property/prop_input.F +++ b/src/property/prop_input.F @@ -550,7 +550,7 @@ subroutine prop_input(rtdb) else if (inp_compare(.false.,'print', test) .or. $ inp_compare(.false.,'noprint', test)) then c - call util_print_input(rtdb, 'prop') + call util_print_input(rtdb, 'property') c elseif ( inp_compare(.false., 'end', test)) then goto 99999