argument 1 = h2o_q.nw Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2019 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 = primary program = nwchem date = Thu Sep 17 12:56:08 2020 compiled = Mon_Mar_09_19:57:00_2020 source = /build/nwchem-24Ysn1/nwchem-7.0.0 nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = T input = h2o_q.nw prefix = H2O_VQZ. data base = ./H2O_VQZ.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 26214398 doubles = 200.0 Mbytes stack = 78643195 doubles = 600.0 Mbytes global = 104857600 doubles = 800.0 Mbytes (distinct from heap & stack) total = 209715193 doubles = 1600.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C2V symmetry detected ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 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 2 Symmetry unique atoms 1 2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.97000 2 Stretch 1 3 0.97000 3 Bend 2 1 3 109.47100 XYZ format geometry ------------------- 3 geometry O 0.00000000 0.00000000 -0.11200626 H 0.79200061 0.00000000 0.44802503 H -0.79200061 0.00000000 0.44802503 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83303 | 0.97000 3 H | 1 O | 1.83303 | 0.97000 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Basis "ao basis" -> "" (spherical) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.14200000E+04 0.000090 1 S 9.19900000E+03 0.000698 1 S 2.09100000E+03 0.003664 1 S 5.90900000E+02 0.015218 1 S 1.92300000E+02 0.052423 1 S 6.93200000E+01 0.145921 1 S 2.69700000E+01 0.305258 1 S 1.11000000E+01 0.398508 1 S 4.68200000E+00 0.216980 2 S 6.14200000E+04 -0.000020 2 S 9.19900000E+03 -0.000159 2 S 2.09100000E+03 -0.000829 2 S 5.90900000E+02 -0.003508 2 S 1.92300000E+02 -0.012156 2 S 6.93200000E+01 -0.036261 2 S 2.69700000E+01 -0.082992 2 S 1.11000000E+01 -0.152090 2 S 4.68200000E+00 -0.115331 3 S 1.42800000E+00 1.000000 4 S 5.54700000E-01 1.000000 5 S 2.06700000E-01 1.000000 6 P 6.34200000E+01 0.006044 6 P 1.46600000E+01 0.041799 6 P 4.45900000E+00 0.161143 7 P 1.53100000E+00 1.000000 8 P 5.30200000E-01 1.000000 9 P 1.75000000E-01 1.000000 10 D 3.77500000E+00 1.000000 11 D 1.30000000E+00 1.000000 12 D 4.44000000E-01 1.000000 13 F 2.66600000E+00 1.000000 14 F 8.59000000E-01 1.000000 15 G 1.84600000E+00 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.26400000E+01 0.002006 1 S 1.24100000E+01 0.015343 1 S 2.82400000E+00 0.075579 2 S 7.97700000E-01 1.000000 3 S 2.58100000E-01 1.000000 4 S 8.98900000E-02 1.000000 5 P 2.29200000E+00 1.000000 6 P 8.38000000E-01 1.000000 7 P 2.92000000E-01 1.000000 8 D 2.06200000E+00 1.000000 9 D 6.62000000E-01 1.000000 10 F 1.39700000E+00 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f NWChem Geometry Optimization ---------------------------- no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 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 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f Symmetry analysis of basis -------------------------- a1 42 a2 17 b1 33 b2 23 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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: -75.78548710 Non-variational initial energy ------------------------------ Total energy = -75.920942 1-e energy = -121.539093 2-e energy = 36.555377 HOMO = -0.475954 LUMO = 0.049974 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a2 15 b2 Time after variat. SCF: 83.8 Time prior to 1st pass: 83.9 Grid_pts file = ./H2O_VQZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 9 Max. recs in file = 5187844 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.10 26099718 Stack Space remaining (MW): 78.64 78642500 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3384882976 -8.54D+01 5.06D-03 5.59D-01 145.5 d= 0,ls=0.0,diis 2 -76.2797430106 5.87D-02 3.14D-03 1.14D+00 189.1 d= 0,ls=0.0,diis 3 -76.3785096815 -9.88D-02 5.57D-04 5.33D-02 232.8 d= 0,ls=0.0,diis 4 -76.3824847842 -3.98D-03 8.07D-05 8.55D-04 270.8 d= 0,ls=0.0,diis 5 -76.3825591824 -7.44D-05 1.22D-05 1.55D-05 310.1 Resetting Diis d= 0,ls=0.0,diis 6 -76.3825606483 -1.47D-06 9.36D-07 8.38D-08 347.8 d= 0,ls=0.0,diis 7 -76.3825606556 -7.24D-09 2.58D-07 8.70D-10 400.0 Total DFT energy = -76.382560655590 One electron energy = -122.855042090931 Coulomb energy = 46.650263723400 Exchange-Corr. energy = -9.240555469593 Nuclear repulsion energy = 9.062773181535 Numeric. integr. density = 10.000001367835 Total iterative time = 316.3s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874220D+01 Symmetry=a1 MO Center= 7.7D-18, -5.0D-21, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001449 1 O s 3 0.040464 1 O s 4 -0.027596 1 O s Vector 2 Occ=2.000000D+00 E=-9.158775D-01 Symmetry=a1 MO Center= 6.6D-15, -1.7D-15, 8.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.476450 1 O s 2 0.295156 1 O s 3 0.250159 1 O s 5 0.198169 1 O s 57 0.084924 2 H s 87 0.084924 3 H s 14 0.067057 1 O pz 11 0.060123 1 O pz 58 0.056919 2 H s 88 0.056919 3 H s Vector 3 Occ=2.000000D+00 E=-4.823918D-01 Symmetry=b1 MO Center= -4.2D-15, 5.1D-17, 9.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.289146 1 O px 9 0.262613 1 O px 58 0.168409 2 H s 88 -0.168409 3 H s 6 0.149918 1 O px 57 0.147449 2 H s 87 -0.147449 3 H s 15 0.110363 1 O px 56 0.056914 2 H s 86 -0.056914 3 H s Vector 4 Occ=2.000000D+00 E=-3.247819D-01 Symmetry=a1 MO Center= 2.5D-15, -9.5D-16, -1.8D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.343079 1 O pz 11 0.287835 1 O pz 17 0.263336 1 O pz 4 -0.182806 1 O s 8 0.163260 1 O pz 5 -0.125828 1 O s 2 -0.115714 1 O s 3 -0.103613 1 O s 57 0.084769 2 H s 87 0.084769 3 H s Vector 5 Occ=2.000000D+00 E=-2.553461D-01 Symmetry=b2 MO Center= -5.7D-16, 3.1D-15, -7.3D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.380701 1 O py 10 0.328776 1 O py 16 0.311873 1 O py 7 0.184707 1 O py 67 0.031074 2 H py 97 0.031074 3 H py Vector 6 Occ=0.000000D+00 E=-5.694416D-03 Symmetry=a1 MO Center= -2.0D-15, 1.1D-15, 5.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.346504 1 O s 59 -0.788170 2 H s 89 -0.788170 3 H s 17 0.336212 1 O pz 58 -0.327006 2 H s 88 -0.327006 3 H s 14 0.213591 1 O pz 3 0.122786 1 O s 2 0.121498 1 O s 4 0.112616 1 O s Vector 7 Occ=0.000000D+00 E= 6.342338D-02 Symmetry=b1 MO Center= -3.1D-16, 1.3D-31, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.610849 2 H s 89 -1.610849 3 H s 15 -0.854519 1 O px 58 0.393619 2 H s 88 -0.393619 3 H s 12 -0.285873 1 O px 9 -0.165760 1 O px 66 -0.126747 2 H px 96 -0.126747 3 H px 6 -0.096467 1 O px Vector 8 Occ=0.000000D+00 E= 2.754587D-01 Symmetry=b1 MO Center= -3.7D-16, 2.1D-30, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.167788 2 H s 88 -2.167788 3 H s 15 -1.374125 1 O px 59 -0.917647 2 H s 89 0.917647 3 H s 12 -0.759684 1 O px 31 0.343409 1 O d 1 57 0.250561 2 H s 87 -0.250561 3 H s 63 -0.207872 2 H px Vector 9 Occ=0.000000D+00 E= 2.876791D-01 Symmetry=a1 MO Center= -6.3D-16, -6.7D-16, 6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.095077 2 H s 88 2.095077 3 H s 5 -1.558701 1 O s 4 -0.796976 1 O s 59 -0.753460 2 H s 89 -0.753460 3 H s 17 -0.722186 1 O pz 14 -0.424108 1 O pz 68 -0.272308 2 H pz 98 -0.272308 3 H pz Vector 10 Occ=0.000000D+00 E= 3.143327D-01 Symmetry=a1 MO Center= -8.1D-15, -5.3D-17, -5.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.838118 1 O s 58 -3.585185 2 H s 88 -3.585185 3 H s 17 2.961573 1 O pz 66 1.317762 2 H px 96 -1.317762 3 H px 4 0.892048 1 O s 68 0.857472 2 H pz 98 0.857472 3 H pz 59 -0.529102 2 H s Vector 11 Occ=0.000000D+00 E= 3.894109D-01 Symmetry=b2 MO Center= -3.4D-18, 1.2D-17, -3.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.188925 1 O py 13 -0.717382 1 O py 10 -0.169860 1 O py 7 -0.155769 1 O py 29 0.071836 1 O d -1 67 0.047120 2 H py 97 0.047120 3 H py 64 -0.031349 2 H py 94 -0.031349 3 H py 74 0.026252 2 H d -2 Vector 12 Occ=0.000000D+00 E= 4.355860D-01 Symmetry=b1 MO Center= -5.6D-15, -3.6D-30, 1.9D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.986902 1 O px 58 -3.014497 2 H s 88 3.014497 3 H s 59 -1.993295 2 H s 89 1.993295 3 H s 66 1.296002 2 H px 96 1.296002 3 H px 68 0.877134 2 H pz 98 -0.877134 3 H pz 31 -0.824605 1 O d 1 Vector 13 Occ=0.000000D+00 E= 4.467158D-01 Symmetry=a1 MO Center= -2.8D-16, -2.6D-16, 9.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.813119 1 O pz 58 -1.518118 2 H s 88 -1.518118 3 H s 5 1.087297 1 O s 68 -0.838311 2 H pz 98 -0.838311 3 H pz 66 0.783295 2 H px 96 -0.783295 3 H px 4 0.512921 1 O s 14 0.496263 1 O pz Vector 14 Occ=0.000000D+00 E= 4.702067D-01 Symmetry=a2 MO Center= 3.0D-16, -1.6D-16, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.020914 2 H py 97 -1.020914 3 H py 28 -0.199417 1 O d -2 64 -0.086602 2 H py 94 0.086602 3 H py 75 -0.081196 2 H d -1 105 0.081196 3 H d -1 74 -0.076967 2 H d -2 104 -0.076967 3 H d -2 41 -0.063071 1 O f -2 Vector 15 Occ=0.000000D+00 E= 5.571494D-01 Symmetry=b2 MO Center= -6.0D-16, 2.0D-16, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.519553 1 O py 67 -1.250816 2 H py 97 -1.250816 3 H py 13 0.221624 1 O py 74 0.130699 2 H d -2 104 -0.130699 3 H d -2 64 0.117970 2 H py 94 0.117970 3 H py 29 0.116251 1 O d -1 40 0.056112 1 O f -3 Vector 16 Occ=0.000000D+00 E= 6.419264D-01 Symmetry=a1 MO Center= -6.8D-15, -1.1D-15, -6.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.901935 1 O s 58 -3.686669 2 H s 88 -3.686669 3 H s 17 2.158437 1 O pz 14 1.294272 1 O pz 66 1.094569 2 H px 96 -1.094569 3 H px 4 -1.081675 1 O s 59 -0.626082 2 H s 89 -0.626082 3 H s Vector 17 Occ=0.000000D+00 E= 7.370046D-01 Symmetry=b1 MO Center= 2.1D-14, -2.7D-16, 2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.546821 1 O px 58 -1.537288 2 H s 88 1.537288 3 H s 68 1.352673 2 H pz 98 -1.352673 3 H pz 66 -0.759238 2 H px 96 -0.759238 3 H px 12 0.436139 1 O px 59 -0.191159 2 H s 89 0.191159 3 H s Vector 18 Occ=0.000000D+00 E= 8.830133D-01 Symmetry=a1 MO Center= -4.8D-13, -4.5D-16, 4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.017707 1 O s 58 -4.305718 2 H s 88 -4.305718 3 H s 66 2.399149 2 H px 96 -2.399149 3 H px 4 2.364587 1 O s 68 1.764993 2 H pz 98 1.764993 3 H pz 14 1.544793 1 O pz 17 1.355207 1 O pz Vector 19 Occ=0.000000D+00 E= 9.318548D-01 Symmetry=b1 MO Center= 4.5D-13, -5.4D-29, 5.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.421295 2 H s 88 -2.421295 3 H s 66 -2.078209 2 H px 96 -2.078209 3 H px 15 -1.537777 1 O px 68 -1.540372 2 H pz 98 1.540372 3 H pz 12 -1.345425 1 O px 59 1.297115 2 H s 89 -1.297115 3 H s Vector 20 Occ=0.000000D+00 E= 1.139620D+00 Symmetry=b1 MO Center= 1.4D-12, -9.4D-16, -1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 8.323345 2 H s 88 -8.323345 3 H s 15 -4.342499 1 O px 12 -4.143547 1 O px 66 -2.941742 2 H px 96 -2.941742 3 H px 31 2.031851 1 O d 1 68 -1.921625 2 H pz 98 1.921625 3 H pz 63 -0.813887 2 H px Vector 21 Occ=0.000000D+00 E= 1.147517D+00 Symmetry=a1 MO Center= -1.6D-12, 3.6D-15, 3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.462858 1 O s 58 -7.045919 2 H s 88 -7.045919 3 H s 4 3.358094 1 O s 17 2.124046 1 O pz 14 2.043118 1 O pz 68 1.713923 2 H pz 98 1.713923 3 H pz 66 1.648671 2 H px 96 -1.648671 3 H px Vector 22 Occ=0.000000D+00 E= 1.199719D+00 Symmetry=b2 MO Center= 4.3D-14, -4.3D-15, -1.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.450001 1 O d -1 16 1.143964 1 O py 67 -1.064123 2 H py 97 -1.064123 3 H py 13 0.494211 1 O py 75 0.216781 2 H d -1 105 0.216781 3 H d -1 40 0.126626 1 O f -3 74 0.116947 2 H d -2 104 -0.116947 3 H d -2 Vector 23 Occ=0.000000D+00 E= 1.229565D+00 Symmetry=a2 MO Center= -5.7D-14, -1.5D-15, 9.6D-05, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.843880 1 O d -2 67 -1.049487 2 H py 97 1.049487 3 H py 74 0.298484 2 H d -2 104 0.298484 3 H d -2 41 0.235265 1 O f -2 75 0.145420 2 H d -1 105 -0.145420 3 H d -1 64 -0.111812 2 H py 94 0.111812 3 H py Vector 24 Occ=0.000000D+00 E= 1.327976D+00 Symmetry=a1 MO Center= -4.4D-14, -4.3D-16, -4.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.141719 1 O s 58 -4.805139 2 H s 88 -4.805139 3 H s 17 3.278572 1 O pz 66 1.909264 2 H px 96 -1.909264 3 H px 30 1.834671 1 O d 0 14 1.689824 1 O pz 4 0.730048 1 O s 32 0.553366 1 O d 2 Vector 25 Occ=0.000000D+00 E= 1.391058D+00 Symmetry=a1 MO Center= 1.3D-13, -1.9D-17, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.034790 1 O s 32 1.738619 1 O d 2 58 -1.557675 2 H s 88 -1.557675 3 H s 68 1.089061 2 H pz 98 1.089061 3 H pz 57 -1.074180 2 H s 87 -1.074180 3 H s 30 -1.031804 1 O d 0 17 0.866447 1 O pz Vector 26 Occ=0.000000D+00 E= 1.580206D+00 Symmetry=b1 MO Center= 8.8D-14, 8.1D-16, -6.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.899153 1 O d 1 15 -1.684187 1 O px 57 1.444542 2 H s 87 -1.444542 3 H s 59 0.878428 2 H s 89 -0.878428 3 H s 66 -0.303990 2 H px 96 -0.303990 3 H px 77 0.292336 2 H d 1 107 0.292336 3 H d 1 Vector 27 Occ=0.000000D+00 E= 1.832061D+00 Symmetry=b2 MO Center= -2.4D-14, 3.7D-16, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.881090 1 O d -1 74 0.581604 2 H d -2 104 -0.581604 3 H d -2 67 -0.575783 2 H py 97 -0.575783 3 H py 75 -0.501710 2 H d -1 105 -0.501710 3 H d -1 16 0.468172 1 O py 13 0.365024 1 O py 64 0.205815 2 H py Vector 28 Occ=0.000000D+00 E= 1.940809D+00 Symmetry=a1 MO Center= -2.8D-14, 2.2D-16, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.506763 1 O s 58 -1.959160 2 H s 88 -1.959160 3 H s 4 1.086982 1 O s 30 -0.894735 1 O d 0 77 0.649118 2 H d 1 107 -0.649118 3 H d 1 66 0.639500 2 H px 96 -0.639500 3 H px 78 0.598252 2 H d 2 Vector 29 Occ=0.000000D+00 E= 1.975227D+00 Symmetry=a2 MO Center= 1.5D-15, 2.8D-16, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.751954 2 H py 94 -0.751954 3 H py 67 -0.687056 2 H py 97 0.687056 3 H py 75 0.534633 2 H d -1 105 -0.534633 3 H d -1 28 0.243555 1 O d -2 41 0.148647 1 O f -2 23 0.123538 1 O d -2 74 -0.102406 2 H d -2 Vector 30 Occ=0.000000D+00 E= 2.074969D+00 Symmetry=b2 MO Center= -1.6D-15, -5.2D-16, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.181971 1 O py 10 -0.798527 1 O py 64 0.698854 2 H py 94 0.698854 3 H py 67 -0.540031 2 H py 97 -0.540031 3 H py 29 -0.273670 1 O d -1 75 0.205051 2 H d -1 105 0.205051 3 H d -1 16 -0.179941 1 O py Vector 31 Occ=0.000000D+00 E= 2.077369D+00 Symmetry=b1 MO Center= 5.9D-14, -6.9D-16, 4.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.291226 1 O px 58 -1.245948 2 H s 88 1.245948 3 H s 76 -0.979233 2 H d 0 106 0.979233 3 H d 0 68 0.884736 2 H pz 98 -0.884736 3 H pz 15 0.708333 1 O px 31 0.626214 1 O d 1 44 0.402048 1 O f 1 Vector 32 Occ=0.000000D+00 E= 2.196222D+00 Symmetry=a1 MO Center= -4.4D-14, -4.1D-16, 4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.100682 1 O s 68 1.085519 2 H pz 98 1.085519 3 H pz 14 -0.778098 1 O pz 76 -0.746909 2 H d 0 106 -0.746909 3 H d 0 17 -0.622518 1 O pz 30 -0.603618 1 O d 0 77 0.582210 2 H d 1 107 -0.582210 3 H d 1 Vector 33 Occ=0.000000D+00 E= 2.232345D+00 Symmetry=b1 MO Center= 6.4D-14, 8.4D-16, 2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.445772 1 O px 31 -1.194834 1 O d 1 66 -1.084951 2 H px 96 -1.084951 3 H px 63 0.878286 2 H px 93 0.878286 3 H px 57 -0.695727 2 H s 65 -0.696435 2 H pz 87 0.695727 3 H s 95 0.696435 3 H pz Vector 34 Occ=0.000000D+00 E= 2.244204D+00 Symmetry=b2 MO Center= 5.9D-14, 6.4D-16, 3.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.173576 1 O py 67 -1.127832 2 H py 97 -1.127832 3 H py 74 0.731216 2 H d -2 104 -0.731216 3 H d -2 75 0.653766 2 H d -1 105 0.653766 3 H d -1 29 0.621027 1 O d -1 10 0.508587 1 O py 64 0.377927 2 H py Vector 35 Occ=0.000000D+00 E= 2.279828D+00 Symmetry=a2 MO Center= -1.2D-16, 3.2D-16, 4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.844341 2 H d -2 104 0.844341 3 H d -2 67 -0.637786 2 H py 97 0.637786 3 H py 64 0.514406 2 H py 94 -0.514406 3 H py 41 0.259328 1 O f -2 75 -0.212588 2 H d -1 105 0.212588 3 H d -1 23 0.116793 1 O d -2 Vector 36 Occ=0.000000D+00 E= 2.349111D+00 Symmetry=b1 MO Center= -2.7D-13, 3.4D-16, 5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 3.304128 2 H s 88 -3.304128 3 H s 68 -1.970634 2 H pz 98 1.970634 3 H pz 66 -1.957417 2 H px 96 -1.957417 3 H px 12 -1.854281 1 O px 15 -1.639997 1 O px 77 -0.943522 2 H d 1 107 -0.943522 3 H d 1 Vector 37 Occ=0.000000D+00 E= 2.379014D+00 Symmetry=a1 MO Center= 1.7D-13, 3.0D-16, 5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.575439 1 O s 4 3.469731 1 O s 58 -3.292451 2 H s 88 -3.292451 3 H s 66 2.310307 2 H px 96 -2.310307 3 H px 14 1.760955 1 O pz 68 1.213911 2 H pz 98 1.213911 3 H pz 17 0.858865 1 O pz Vector 38 Occ=0.000000D+00 E= 2.513492D+00 Symmetry=a1 MO Center= -5.0D-14, -1.6D-15, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.801708 1 O s 58 -5.265554 2 H s 88 -5.265554 3 H s 14 2.901125 1 O pz 32 2.443965 1 O d 2 4 2.144130 1 O s 68 1.599044 2 H pz 98 1.599044 3 H pz 66 1.533280 2 H px 96 -1.533280 3 H px Vector 39 Occ=0.000000D+00 E= 2.561275D+00 Symmetry=a2 MO Center= 1.4D-13, -1.2D-15, 2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.343816 1 O d -2 75 1.146794 2 H d -1 105 -1.146794 3 H d -1 74 1.034819 2 H d -2 104 1.034819 3 H d -2 67 -1.003752 2 H py 97 1.003752 3 H py 64 -0.791753 2 H py 94 0.791753 3 H py 41 0.365654 1 O f -2 Vector 40 Occ=0.000000D+00 E= 2.692770D+00 Symmetry=b2 MO Center= -1.3D-13, 1.5D-15, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.851117 1 O py 29 1.325149 1 O d -1 74 1.061563 2 H d -2 104 -1.061563 3 H d -2 64 -0.722848 2 H py 94 -0.722848 3 H py 67 -0.703363 2 H py 97 -0.703363 3 H py 10 -0.687230 1 O py 75 0.634654 2 H d -1 Vector 41 Occ=0.000000D+00 E= 2.744337D+00 Symmetry=b1 MO Center= 2.3D-13, 1.3D-15, 2.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 4.860294 2 H s 88 -4.860294 3 H s 12 -3.354547 1 O px 66 -2.515438 2 H px 96 -2.515438 3 H px 31 2.079126 1 O d 1 15 -1.727502 1 O px 78 1.082493 2 H d 2 108 -1.082493 3 H d 2 63 -0.921895 2 H px Vector 42 Occ=0.000000D+00 E= 2.951585D+00 Symmetry=b1 MO Center= 4.3D-13, 5.4D-16, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.961411 1 O px 58 -6.983968 2 H s 88 6.983968 3 H s 15 3.047499 1 O px 31 -2.457836 1 O d 1 66 2.316951 2 H px 96 2.316951 3 H px 68 2.006486 2 H pz 98 -2.006486 3 H pz 63 1.928755 2 H px Vector 43 Occ=0.000000D+00 E= 2.991161D+00 Symmetry=a1 MO Center= -2.3D-13, -3.7D-16, 6.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.164039 1 O s 30 -1.828727 1 O d 0 14 -1.754830 1 O pz 32 1.302796 1 O d 2 76 -0.954609 2 H d 0 106 -0.954609 3 H d 0 65 0.937409 2 H pz 95 0.937409 3 H pz 68 0.842679 2 H pz 98 0.842679 3 H pz Vector 44 Occ=0.000000D+00 E= 3.051537D+00 Symmetry=a1 MO Center= -2.7D-13, 5.8D-17, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.022674 1 O s 58 -6.754017 2 H s 88 -6.754017 3 H s 4 6.655340 1 O s 14 5.455818 1 O pz 66 2.489872 2 H px 96 -2.489872 3 H px 17 2.388008 1 O pz 63 2.170242 2 H px 93 -2.170242 3 H px Vector 45 Occ=0.000000D+00 E= 3.208902D+00 Symmetry=b1 MO Center= -8.1D-16, -7.7D-17, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.205884 1 O px 58 -1.114427 2 H s 88 1.114427 3 H s 31 -1.054849 1 O d 1 57 -1.047915 2 H s 87 1.047915 3 H s 9 -0.847132 1 O px 78 0.803923 2 H d 2 108 -0.803923 3 H d 2 15 0.726995 1 O px Vector 46 Occ=0.000000D+00 E= 3.395468D+00 Symmetry=a1 MO Center= -4.5D-14, 1.7D-16, 6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.835432 1 O s 58 -4.541771 2 H s 88 -4.541771 3 H s 5 4.381941 1 O s 3 -2.373572 1 O s 14 1.838900 1 O pz 66 1.502204 2 H px 96 -1.502204 3 H px 68 1.289805 2 H pz 98 1.289805 3 H pz Vector 47 Occ=0.000000D+00 E= 3.553829D+00 Symmetry=b2 MO Center= -6.8D-15, 5.2D-16, 4.8D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.836604 1 O f -1 40 -0.707515 1 O f -3 24 0.474647 1 O d -1 75 -0.360690 2 H d -1 105 -0.360690 3 H d -1 74 0.289337 2 H d -2 104 -0.289337 3 H d -2 16 -0.181710 1 O py 67 0.144393 2 H py 97 0.144393 3 H py Vector 48 Occ=0.000000D+00 E= 3.671449D+00 Symmetry=a2 MO Center= -5.1D-14, -2.4D-16, -1.6D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.773270 1 O d -2 41 1.123488 1 O f -2 23 -0.838291 1 O d -2 64 -0.676783 2 H py 94 0.676783 3 H py 67 -0.547314 2 H py 97 0.547314 3 H py 74 0.337700 2 H d -2 104 0.337700 3 H d -2 75 0.259663 2 H d -1 Vector 49 Occ=0.000000D+00 E= 3.725688D+00 Symmetry=b2 MO Center= 2.4D-14, -5.5D-16, -1.8D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.801804 1 O d -1 13 1.614972 1 O py 42 0.874464 1 O f -1 24 -0.839509 1 O d -1 67 -0.743266 2 H py 74 0.740260 2 H d -2 97 -0.743266 3 H py 104 -0.740260 3 H d -2 64 -0.689303 2 H py 94 -0.689303 3 H py Vector 50 Occ=0.000000D+00 E= 3.784698D+00 Symmetry=a1 MO Center= -1.4D-14, 4.4D-16, -1.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.206627 1 O d 0 14 2.140770 1 O pz 4 1.546841 1 O s 5 1.415717 1 O s 58 -1.412026 2 H s 88 -1.412026 3 H s 43 1.080451 1 O f 0 63 1.085770 2 H px 93 -1.085770 3 H px 17 0.967682 1 O pz Vector 51 Occ=0.000000D+00 E= 3.997103D+00 Symmetry=a1 MO Center= 2.3D-14, 2.4D-16, 8.7D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.929301 1 O s 32 1.708450 1 O d 2 4 -1.541229 1 O s 27 -0.891581 1 O d 2 57 -0.842074 2 H s 87 -0.842074 3 H s 17 0.834221 1 O pz 63 -0.779300 2 H px 93 0.779300 3 H px 25 -0.741560 1 O d 0 Vector 52 Occ=0.000000D+00 E= 4.000686D+00 Symmetry=b1 MO Center= 2.2D-14, 1.4D-16, -2.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.240712 1 O px 57 -2.671763 2 H s 87 2.671763 3 H s 31 -2.406378 1 O d 1 46 -1.286023 1 O f 3 9 -1.167067 1 O px 15 0.934535 1 O px 66 -0.801047 2 H px 96 -0.801047 3 H px 78 0.664232 2 H d 2 Vector 53 Occ=0.000000D+00 E= 4.168244D+00 Symmetry=a1 MO Center= 3.5D-14, -3.0D-18, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.548911 1 O pz 57 -1.283080 2 H s 87 -1.283080 3 H s 3 -1.263233 1 O s 30 1.174876 1 O d 0 4 0.945316 1 O s 63 0.921154 2 H px 93 -0.921154 3 H px 45 0.844295 1 O f 2 77 -0.713322 2 H d 1 Vector 54 Occ=0.000000D+00 E= 4.284015D+00 Symmetry=b2 MO Center= 1.9D-13, 2.4D-16, 4.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.873670 1 O py 40 1.527075 1 O f -3 64 -1.357888 2 H py 94 -1.357888 3 H py 29 1.049291 1 O d -1 74 1.022498 2 H d -2 104 -1.022498 3 H d -2 75 0.811210 2 H d -1 105 0.811210 3 H d -1 24 0.779570 1 O d -1 Vector 55 Occ=0.000000D+00 E= 4.431896D+00 Symmetry=a2 MO Center= -1.9D-13, -1.2D-16, 8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.705472 1 O d -2 41 1.672277 1 O f -2 64 -1.399436 2 H py 94 1.399436 3 H py 74 1.049606 2 H d -2 104 1.049606 3 H d -2 23 0.838925 1 O d -2 75 0.721105 2 H d -1 105 -0.721105 3 H d -1 67 -0.575338 2 H py Vector 56 Occ=0.000000D+00 E= 4.439829D+00 Symmetry=b1 MO Center= -1.2D-14, 2.7D-16, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.352895 1 O px 44 1.995369 1 O f 1 65 1.956808 2 H pz 95 -1.956808 3 H pz 58 -1.546060 2 H s 88 1.546060 3 H s 31 1.258642 1 O d 1 76 -1.147427 2 H d 0 106 1.147427 3 H d 0 46 -0.986538 1 O f 3 Vector 57 Occ=0.000000D+00 E= 4.830365D+00 Symmetry=b1 MO Center= 3.2D-13, 2.1D-16, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.284162 1 O px 58 -3.736601 2 H s 88 3.736601 3 H s 63 2.419088 2 H px 93 2.419088 3 H px 31 -1.895668 1 O d 1 57 -1.852249 2 H s 87 1.852249 3 H s 26 -1.669054 1 O d 1 44 -1.481893 1 O f 1 Vector 58 Occ=0.000000D+00 E= 4.974810D+00 Symmetry=a1 MO Center= -3.7D-13, 1.8D-16, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.867998 1 O s 5 5.596627 1 O s 58 -4.429137 2 H s 88 -4.429137 3 H s 14 3.787255 1 O pz 3 -2.954514 1 O s 57 -2.682544 2 H s 87 -2.682544 3 H s 65 2.108044 2 H pz 95 2.108044 3 H pz Vector 59 Occ=0.000000D+00 E= 5.673573D+00 Symmetry=b2 MO Center= -8.4D-14, -1.1D-16, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.481145 1 O py 80 0.415273 2 H f -2 110 -0.415273 3 H f -2 79 -0.409637 2 H f -3 109 -0.409637 3 H f -3 81 -0.366461 2 H f -1 111 -0.366461 3 H f -1 42 0.315421 1 O f -1 40 0.305166 1 O f -3 64 -0.305323 2 H py Vector 60 Occ=0.000000D+00 E= 5.717384D+00 Symmetry=a1 MO Center= -1.2D-13, 1.8D-16, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.039220 1 O s 5 1.732827 1 O s 14 1.442501 1 O pz 58 -1.311248 2 H s 88 -1.311248 3 H s 3 -1.145044 1 O s 57 -1.070806 2 H s 87 -1.070806 3 H s 63 0.837400 2 H px 93 -0.837400 3 H px Vector 61 Occ=0.000000D+00 E= 5.862196D+00 Symmetry=a2 MO Center= 7.7D-14, -3.1D-17, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542731 2 H f -1 111 -0.542731 3 H f -1 41 0.538612 1 O f -2 28 0.498270 1 O d -2 64 -0.394031 2 H py 94 0.394031 3 H py 80 -0.384205 2 H f -2 110 -0.384205 3 H f -2 74 0.251237 2 H d -2 104 0.251237 3 H d -2 Vector 62 Occ=0.000000D+00 E= 5.866806D+00 Symmetry=b1 MO Center= 1.0D-13, 3.8D-17, 4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.998679 1 O px 57 -0.577887 2 H s 87 0.577887 3 H s 31 -0.528693 1 O d 1 63 0.481227 2 H px 93 0.481227 3 H px 84 0.445097 2 H f 2 114 -0.445097 3 H f 2 58 -0.418130 2 H s 88 0.418130 3 H s Vector 63 Occ=0.000000D+00 E= 6.155065D+00 Symmetry=a2 MO Center= -5.7D-15, -2.7D-16, 3.8D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.495037 2 H f -3 109 -0.495037 3 H f -3 81 -0.416182 2 H f -1 111 0.416182 3 H f -1 41 -0.290874 1 O f -2 80 -0.261333 2 H f -2 110 -0.261333 3 H f -2 69 -0.133179 2 H d -2 99 -0.133179 3 H d -2 49 0.098005 1 O g -2 Vector 64 Occ=0.000000D+00 E= 6.455852D+00 Symmetry=a1 MO Center= -3.2D-14, -1.6D-16, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.122336 1 O s 5 1.458359 1 O s 30 -1.164063 1 O d 0 43 -1.050283 1 O f 0 58 -0.917191 2 H s 88 -0.917191 3 H s 57 -0.861718 2 H s 87 -0.861718 3 H s 65 0.849877 2 H pz 95 0.849877 3 H pz Vector 65 Occ=0.000000D+00 E= 6.546522D+00 Symmetry=b1 MO Center= 1.8D-14, 3.6D-16, 3.7D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.719981 2 H s 88 -0.719981 3 H s 15 -0.537179 1 O px 46 -0.539209 1 O f 3 85 -0.487253 2 H f 3 115 -0.487253 3 H f 3 31 0.469442 1 O d 1 82 0.425359 2 H f 0 112 -0.425359 3 H f 0 65 0.389601 2 H pz Vector 66 Occ=0.000000D+00 E= 6.783881D+00 Symmetry=b1 MO Center= 2.4D-14, 1.2D-18, 3.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.885942 1 O d 1 44 0.602227 1 O f 1 9 0.561494 1 O px 57 0.554168 2 H s 87 -0.554168 3 H s 83 -0.543752 2 H f 1 113 -0.543752 3 H f 1 68 0.513621 2 H pz 98 -0.513621 3 H pz 84 0.495417 2 H f 2 Vector 67 Occ=0.000000D+00 E= 6.854278D+00 Symmetry=b2 MO Center= 1.1D-13, -3.1D-18, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.475438 1 O py 61 -0.668200 2 H py 91 -0.668200 3 H py 67 -0.655391 2 H py 97 -0.655391 3 H py 24 0.593896 1 O d -1 40 0.565787 1 O f -3 74 0.530018 2 H d -2 104 -0.530018 3 H d -2 80 -0.480537 2 H f -2 Vector 68 Occ=0.000000D+00 E= 6.990526D+00 Symmetry=a2 MO Center= -8.0D-14, -6.9D-17, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.795260 2 H py 91 0.795260 3 H py 23 0.725784 1 O d -2 67 -0.557243 2 H py 97 0.557243 3 H py 80 -0.501999 2 H f -2 110 -0.501999 3 H f -2 74 0.445371 2 H d -2 104 0.445371 3 H d -2 41 0.432412 1 O f -2 Vector 69 Occ=0.000000D+00 E= 7.009454D+00 Symmetry=b2 MO Center= -3.9D-15, 3.3D-17, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 -0.743746 2 H f -1 111 -0.743746 3 H f -1 42 -0.739252 1 O f -1 40 0.729283 1 O f -3 75 0.421500 2 H d -1 105 0.421500 3 H d -1 79 0.385181 2 H f -3 109 0.385181 3 H f -3 29 -0.318497 1 O d -1 13 0.280325 1 O py Vector 70 Occ=0.000000D+00 E= 7.060855D+00 Symmetry=a1 MO Center= -2.3D-13, 1.6D-18, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.176876 1 O s 5 1.172429 1 O s 60 0.606437 2 H px 90 -0.606437 3 H px 66 0.575085 2 H px 96 -0.575085 3 H px 63 -0.542730 2 H px 93 0.542730 3 H px 58 -0.518800 2 H s 88 -0.518800 3 H s Vector 71 Occ=0.000000D+00 E= 7.066069D+00 Symmetry=b1 MO Center= 5.2D-13, -3.6D-16, 4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.463076 1 O px 76 -0.858481 2 H d 0 106 0.858481 3 H d 0 9 -0.847393 1 O px 57 -0.839731 2 H s 87 0.839731 3 H s 44 0.755793 1 O f 1 46 -0.706092 1 O f 3 15 0.680098 1 O px 82 0.646661 2 H f 0 Vector 72 Occ=0.000000D+00 E= 7.137074D+00 Symmetry=a1 MO Center= -3.0D-13, -3.6D-17, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.922463 1 O s 14 1.911676 1 O pz 58 -1.111427 2 H s 88 -1.111427 3 H s 4 0.931207 1 O s 3 -0.898497 1 O s 25 0.759980 1 O d 0 83 0.701398 2 H f 1 113 -0.701398 3 H f 1 17 0.631070 1 O pz Vector 73 Occ=0.000000D+00 E= 7.573554D+00 Symmetry=b2 MO Center= 1.2D-13, 6.3D-17, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.631486 1 O py 75 0.786994 2 H d -1 105 0.786994 3 H d -1 70 -0.726265 2 H d -1 100 -0.726265 3 H d -1 64 -0.658526 2 H py 94 -0.658526 3 H py 74 0.654623 2 H d -2 104 -0.654623 3 H d -2 29 0.572061 1 O d -1 Vector 74 Occ=0.000000D+00 E= 7.582031D+00 Symmetry=b1 MO Center= 1.3D-13, -4.5D-15, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.012212 2 H s 88 -1.012212 3 H s 57 0.924810 2 H s 87 -0.924810 3 H s 31 0.899983 1 O d 1 66 -0.849111 2 H px 96 -0.849111 3 H px 12 -0.790077 1 O px 15 -0.761101 1 O px 65 0.727791 2 H pz Vector 75 Occ=0.000000D+00 E= 7.619069D+00 Symmetry=a1 MO Center= -1.6D-13, -2.2D-16, 4.6D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.191062 1 O s 4 1.579503 1 O s 58 -1.294438 2 H s 88 -1.294438 3 H s 3 -0.946486 1 O s 65 0.721646 2 H pz 95 0.721646 3 H pz 30 -0.605817 1 O d 0 32 0.547394 1 O d 2 66 0.516166 2 H px Vector 76 Occ=0.000000D+00 E= 7.647470D+00 Symmetry=b2 MO Center= 1.7D-13, 3.3D-16, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232178 1 O py 74 0.899857 2 H d -2 104 -0.899857 3 H d -2 29 0.774955 1 O d -1 69 -0.758361 2 H d -2 99 0.758361 3 H d -2 64 -0.518686 2 H py 94 -0.518686 3 H py 67 -0.401871 2 H py 97 -0.401871 3 H py Vector 77 Occ=0.000000D+00 E= 7.696264D+00 Symmetry=a2 MO Center= -3.4D-13, -4.0D-15, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.176287 1 O d -2 74 1.088803 2 H d -2 104 1.088803 3 H d -2 64 -0.982930 2 H py 94 0.982930 3 H py 75 0.670046 2 H d -1 105 -0.670046 3 H d -1 23 0.633029 1 O d -2 69 -0.577167 2 H d -2 99 -0.577167 3 H d -2 Vector 78 Occ=0.000000D+00 E= 7.782880D+00 Symmetry=b1 MO Center= 6.7D-13, 8.7D-15, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.924011 1 O px 58 -1.405392 2 H s 88 1.405392 3 H s 66 0.870335 2 H px 96 0.870335 3 H px 57 -0.747680 2 H s 87 0.747680 3 H s 15 0.559387 1 O px 73 0.541392 2 H d 2 103 -0.541392 3 H d 2 Vector 79 Occ=0.000000D+00 E= 7.817333D+00 Symmetry=a1 MO Center= -5.4D-13, 1.7D-17, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.659679 1 O s 5 3.394217 1 O s 3 -1.869192 1 O s 14 1.773801 1 O pz 57 -1.745376 2 H s 58 -1.749390 2 H s 87 -1.745376 3 H s 88 -1.749390 3 H s 32 1.275397 1 O d 2 66 0.810942 2 H px Vector 80 Occ=0.000000D+00 E= 7.846793D+00 Symmetry=a2 MO Center= 4.9D-14, -1.6D-16, 4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.787282 2 H d -1 100 -0.787282 3 H d -1 75 -0.593247 2 H d -1 105 0.593247 3 H d -1 28 -0.485300 1 O d -2 69 -0.318481 2 H d -2 99 -0.318481 3 H d -2 74 0.176600 2 H d -2 104 0.176600 3 H d -2 81 0.169542 2 H f -1 Vector 81 Occ=0.000000D+00 E= 7.916998D+00 Symmetry=a1 MO Center= -4.9D-14, -5.9D-17, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.408523 1 O pz 4 1.849731 1 O s 30 1.312017 1 O d 0 76 1.136894 2 H d 0 106 1.136894 3 H d 0 63 1.005621 2 H px 93 -1.005621 3 H px 5 0.832876 1 O s 32 -0.735250 1 O d 2 65 -0.713620 2 H pz Vector 82 Occ=0.000000D+00 E= 8.196401D+00 Symmetry=b1 MO Center= 7.3D-15, -9.7D-17, 3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.639076 2 H s 88 -1.639076 3 H s 77 -1.044430 2 H d 1 107 -1.044430 3 H d 1 68 -0.880390 2 H pz 98 0.880390 3 H pz 9 -0.864075 1 O px 12 -0.862953 1 O px 15 -0.862098 1 O px 63 -0.744968 2 H px Vector 83 Occ=0.000000D+00 E= 8.301174D+00 Symmetry=b2 MO Center= 3.5D-13, -3.5D-16, 3.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.934220 1 O py 64 -2.017619 2 H py 94 -2.017619 3 H py 29 1.066430 1 O d -1 61 1.064075 2 H py 91 1.064075 3 H py 40 1.014556 1 O f -3 74 0.959093 2 H d -2 104 -0.959093 3 H d -2 24 0.716468 1 O d -1 Vector 84 Occ=0.000000D+00 E= 8.405314D+00 Symmetry=a2 MO Center= -3.6D-13, 1.3D-16, 2.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.761991 2 H py 94 -1.761991 3 H py 28 -1.282748 1 O d -2 41 -1.131468 1 O f -2 23 -1.034740 1 O d -2 61 -0.894029 2 H py 91 0.894029 3 H py 74 -0.703106 2 H d -2 104 -0.703106 3 H d -2 75 -0.628728 2 H d -1 Vector 85 Occ=0.000000D+00 E= 8.417748D+00 Symmetry=a1 MO Center= -9.8D-15, 3.7D-16, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.468230 1 O s 58 -2.405521 2 H s 88 -2.405521 3 H s 5 2.086267 1 O s 3 1.282101 1 O s 77 1.189503 2 H d 1 107 -1.189503 3 H d 1 66 1.055429 2 H px 96 -1.055429 3 H px 65 0.974856 2 H pz Vector 86 Occ=0.000000D+00 E= 8.621097D+00 Symmetry=b1 MO Center= 1.3D-13, -3.4D-18, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.517476 1 O px 63 -1.522595 2 H px 93 -1.522595 3 H px 44 1.504770 1 O f 1 65 1.447966 2 H pz 95 -1.447966 3 H pz 58 1.157939 2 H s 88 -1.157939 3 H s 76 -1.136853 2 H d 0 106 1.136853 3 H d 0 Vector 87 Occ=0.000000D+00 E= 8.790814D+00 Symmetry=b1 MO Center= 6.9D-14, 1.5D-16, 2.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.661603 2 H s 88 -2.661603 3 H s 12 -2.037861 1 O px 65 -1.315960 2 H pz 95 1.315960 3 H pz 66 -1.279801 2 H px 96 -1.279801 3 H px 44 -0.863083 1 O f 1 78 0.854057 2 H d 2 108 -0.854057 3 H d 2 Vector 88 Occ=0.000000D+00 E= 8.814874D+00 Symmetry=a1 MO Center= -2.3D-13, 6.5D-17, 1.2D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.768051 1 O pz 5 1.761513 1 O s 4 1.421970 1 O s 30 1.290983 1 O d 0 63 1.270121 2 H px 93 -1.270121 3 H px 58 -1.046014 2 H s 88 -1.046014 3 H s 65 -0.941438 2 H pz 95 -0.941438 3 H pz Vector 89 Occ=0.000000D+00 E= 9.320648D+00 Symmetry=a1 MO Center= 5.6D-13, 5.8D-17, -3.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.437246 1 O s 5 7.298953 1 O s 14 5.505567 1 O pz 58 -4.424063 2 H s 88 -4.424063 3 H s 57 -4.139438 2 H s 87 -4.139438 3 H s 3 -2.719536 1 O s 63 2.232122 2 H px 93 -2.232122 3 H px Vector 90 Occ=0.000000D+00 E= 9.401268D+00 Symmetry=b1 MO Center= -4.9D-13, -3.1D-17, 8.0D-03, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.291265 1 O px 57 -4.855155 2 H s 87 4.855155 3 H s 58 -3.507556 2 H s 88 3.507556 3 H s 31 -3.291575 1 O d 1 63 2.121335 2 H px 93 2.121335 3 H px 15 1.935128 1 O px 65 1.736059 2 H pz Vector 91 Occ=0.000000D+00 E= 9.492349D+00 Symmetry=b2 MO Center= 1.4D-15, -4.1D-17, 4.9D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.961371 1 O g -1 42 0.394347 1 O f -1 13 0.379511 1 O py 29 0.381339 1 O d -1 79 -0.310610 2 H f -3 109 -0.310610 3 H f -3 48 0.254109 1 O g -3 10 -0.248200 1 O py 80 0.194317 2 H f -2 110 -0.194317 3 H f -2 Vector 92 Occ=0.000000D+00 E= 9.702955D+00 Symmetry=a1 MO Center= -1.3D-14, -4.6D-17, 9.3D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.600196 1 O pz 5 2.214188 1 O s 4 1.463098 1 O s 30 1.350001 1 O d 0 58 -1.348484 2 H s 88 -1.348484 3 H s 63 1.154018 2 H px 93 -1.154018 3 H px 11 -0.694521 1 O pz 17 0.667985 1 O pz Vector 93 Occ=0.000000D+00 E= 9.801937D+00 Symmetry=b2 MO Center= -2.0D-15, -2.2D-17, -4.7D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.685498 1 O py 7 -1.260821 1 O py 13 -0.627158 1 O py 16 0.302025 1 O py 33 -0.287671 1 O f -3 79 -0.219337 2 H f -3 109 -0.219337 3 H f -3 64 -0.206041 2 H py 94 -0.206041 3 H py 48 -0.203952 1 O g -3 Vector 94 Occ=0.000000D+00 E= 1.018321D+01 Symmetry=a1 MO Center= 3.2D-15, 4.4D-17, -5.9D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.985628 1 O g 4 32 0.526777 1 O d 2 58 0.505412 2 H s 88 0.505412 3 H s 11 0.484291 1 O pz 4 -0.464242 1 O s 45 0.457983 1 O f 2 14 -0.442409 1 O pz 8 -0.406645 1 O pz 63 -0.315452 2 H px Vector 95 Occ=0.000000D+00 E= 1.020184D+01 Symmetry=a2 MO Center= 3.5D-15, 7.3D-18, -8.6D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.043119 1 O g -4 28 0.741318 1 O d -2 41 0.471756 1 O f -2 64 -0.433111 2 H py 94 0.433111 3 H py 18 0.360218 1 O d -2 70 0.318150 2 H d -1 100 -0.318150 3 H d -1 81 -0.273354 2 H f -1 111 0.273354 3 H f -1 Vector 96 Occ=0.000000D+00 E= 1.057177D+01 Symmetry=b1 MO Center= 1.5D-14, -1.9D-17, 8.0D-04, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.608019 2 H s 88 -1.608019 3 H s 12 -1.406518 1 O px 54 -0.882389 1 O g 3 65 -0.741773 2 H pz 95 0.741773 3 H pz 63 -0.690306 2 H px 93 -0.690306 3 H px 66 -0.631032 2 H px 96 -0.631032 3 H px Vector 97 Occ=0.000000D+00 E= 1.068960D+01 Symmetry=a2 MO Center= -3.4D-15, -6.0D-17, -2.6D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.092065 1 O g -2 41 0.814528 1 O f -2 28 0.612504 1 O d -2 64 -0.523389 2 H py 94 0.523389 3 H py 69 0.466658 2 H d -2 99 0.466658 3 H d -2 18 0.411363 1 O d -2 79 -0.291279 2 H f -3 109 0.291279 3 H f -3 Vector 98 Occ=0.000000D+00 E= 1.084183D+01 Symmetry=a1 MO Center= -1.2D-15, 7.5D-17, -9.6D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.198300 1 O s 14 2.059291 1 O pz 57 -1.913286 2 H s 87 -1.913286 3 H s 5 1.817959 1 O s 63 1.507778 2 H px 93 -1.507778 3 H px 58 -1.426388 2 H s 88 -1.426388 3 H s 3 -0.978917 1 O s Vector 99 Occ=0.000000D+00 E= 1.095402D+01 Symmetry=b1 MO Center= 8.1D-15, 1.3D-16, -4.5D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.037603 1 O px 57 -1.411771 2 H s 87 1.411771 3 H s 39 1.015829 1 O f 3 58 -0.976311 2 H s 65 0.980889 2 H pz 88 0.976311 3 H s 95 -0.980889 3 H pz 63 0.935430 2 H px 93 0.935430 3 H px Vector 100 Occ=0.000000D+00 E= 1.097730D+01 Symmetry=b2 MO Center= 5.9D-15, -9.6D-17, -1.4D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.336997 1 O py 40 0.959201 1 O f -3 48 0.927947 1 O g -3 29 0.880527 1 O d -1 64 -0.766489 2 H py 94 -0.766489 3 H py 19 0.567515 1 O d -1 35 -0.482571 1 O f -1 74 0.379887 2 H d -2 104 -0.379887 3 H d -2 Vector 101 Occ=0.000000D+00 E= 1.110097D+01 Symmetry=b2 MO Center= 6.2D-16, -2.7D-17, -1.4D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.052389 1 O f -1 42 -0.709908 1 O f -1 40 0.525750 1 O f -3 33 -0.380290 1 O f -3 48 0.281037 1 O g -3 50 -0.267133 1 O g -1 19 0.222691 1 O d -1 75 0.213602 2 H d -1 105 0.213602 3 H d -1 74 -0.140034 2 H d -2 Vector 102 Occ=0.000000D+00 E= 1.134673D+01 Symmetry=a1 MO Center= -1.7D-14, 1.1D-16, 2.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.301337 1 O s 58 -1.347579 2 H s 88 -1.347579 3 H s 65 1.224525 2 H pz 95 1.224525 3 H pz 5 1.092325 1 O s 11 1.067007 1 O pz 36 0.868681 1 O f 0 30 -0.849080 1 O d 0 63 0.832592 2 H px Vector 103 Occ=0.000000D+00 E= 1.156445D+01 Symmetry=b2 MO Center= 4.5D-15, 1.4D-17, -6.2D-02, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.024123 1 O f -3 10 0.604944 1 O py 19 0.576617 1 O d -1 40 -0.551359 1 O f -3 13 -0.534775 1 O py 7 -0.355052 1 O py 24 -0.313071 1 O d -1 35 0.195787 1 O f -1 80 -0.182943 2 H f -2 110 0.182943 3 H f -2 Vector 104 Occ=0.000000D+00 E= 1.162298D+01 Symmetry=a1 MO Center= -4.1D-15, 1.1D-16, -2.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.168000 1 O s 43 -0.904891 1 O f 0 4 0.723427 1 O s 51 -0.659354 1 O g 0 32 0.618148 1 O d 2 20 0.605115 1 O d 0 36 0.585125 1 O f 0 57 -0.522882 2 H s 87 -0.522882 3 H s 53 0.512151 1 O g 2 Vector 105 Occ=0.000000D+00 E= 1.163904D+01 Symmetry=a2 MO Center= -1.4D-15, 6.7D-17, -7.0D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.169377 1 O f -2 41 -0.886002 1 O f -2 28 -0.562137 1 O d -2 64 0.417707 2 H py 94 -0.417707 3 H py 18 0.400648 1 O d -2 74 -0.258377 2 H d -2 104 -0.258377 3 H d -2 23 -0.194096 1 O d -2 67 0.180321 2 H py Vector 106 Occ=0.000000D+00 E= 1.182251D+01 Symmetry=b1 MO Center= 1.6D-15, 4.8D-17, -1.9D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.396340 1 O f 1 37 -0.992323 1 O f 1 63 -0.994846 2 H px 93 -0.994846 3 H px 31 0.771539 1 O d 1 58 0.708220 2 H s 88 -0.708220 3 H s 52 0.684715 1 O g 1 57 0.649345 2 H s 87 -0.649345 3 H s Vector 107 Occ=0.000000D+00 E= 1.280623D+01 Symmetry=a1 MO Center= -1.0D-14, -3.0D-17, -3.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.207532 1 O pz 4 1.176902 1 O s 3 1.016724 1 O s 58 -0.870069 2 H s 88 -0.870069 3 H s 22 0.837092 1 O d 2 14 -0.807731 1 O pz 45 -0.783376 1 O f 2 65 0.618580 2 H pz 95 0.618580 3 H pz Vector 108 Occ=0.000000D+00 E= 1.296229D+01 Symmetry=b1 MO Center= 3.6D-14, 2.4D-17, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.064570 1 O px 65 1.269840 2 H pz 95 -1.269840 3 H pz 44 1.206573 1 O f 1 52 1.173696 1 O g 1 57 -1.043977 2 H s 87 1.043977 3 H s 46 -0.925628 1 O f 3 76 -0.758941 2 H d 0 106 0.758941 3 H d 0 Vector 109 Occ=0.000000D+00 E= 1.342504D+01 Symmetry=b2 MO Center= 3.2D-14, 7.9D-17, 8.0D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.276715 1 O py 24 1.716052 1 O d -1 64 -1.374236 2 H py 94 -1.374236 3 H py 19 -1.155892 1 O d -1 40 0.991450 1 O f -3 48 0.889242 1 O g -3 74 0.750520 2 H d -2 104 -0.750520 3 H d -2 29 0.565730 1 O d -1 Vector 110 Occ=0.000000D+00 E= 1.381649D+01 Symmetry=a1 MO Center= -4.5D-14, 3.3D-17, 1.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.729472 1 O pz 4 2.359624 1 O s 25 1.973976 1 O d 0 63 1.439118 2 H px 93 -1.439118 3 H px 20 -1.208064 1 O d 0 57 -1.020206 2 H s 87 -1.020206 3 H s 5 0.915315 1 O s 30 0.887892 1 O d 0 Vector 111 Occ=0.000000D+00 E= 1.384028D+01 Symmetry=a2 MO Center= -4.2D-14, -3.4D-16, -7.4D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.156354 1 O d -2 18 -1.331495 1 O d -2 64 -1.334239 2 H py 94 1.334239 3 H py 41 1.137967 1 O f -2 28 0.852003 1 O d -2 74 0.728175 2 H d -2 104 0.728175 3 H d -2 47 0.554083 1 O g -4 75 0.525198 2 H d -1 Vector 112 Occ=0.000000D+00 E= 1.396379D+01 Symmetry=b1 MO Center= 2.3D-15, 3.5D-16, 3.4D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.673357 1 O px 12 -1.798085 1 O px 31 1.384428 1 O d 1 21 -1.009831 1 O d 1 6 -0.910705 1 O px 57 0.899851 2 H s 87 -0.899851 3 H s 44 0.823709 1 O f 1 65 0.666994 2 H pz 95 -0.666994 3 H pz Vector 113 Occ=0.000000D+00 E= 1.569570D+01 Symmetry=a1 MO Center= 5.5D-15, 2.2D-17, 4.8D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.512434 1 O s 5 5.763270 1 O s 14 5.680152 1 O pz 57 -5.336466 2 H s 87 -5.336466 3 H s 58 -4.277222 2 H s 88 -4.277222 3 H s 3 -3.737256 1 O s 63 3.108377 2 H px 93 -3.108377 3 H px Vector 114 Occ=0.000000D+00 E= 1.589344D+01 Symmetry=b1 MO Center= 9.8D-15, -7.5D-18, 2.4D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.863223 1 O px 57 -4.692432 2 H s 87 4.692432 3 H s 26 -3.506773 1 O d 1 58 -3.490526 2 H s 88 3.490526 3 H s 63 2.952158 2 H px 93 2.952158 3 H px 31 -2.146245 1 O d 1 65 1.813492 2 H pz Vector 115 Occ=0.000000D+00 E= 4.235673D+01 Symmetry=a1 MO Center= 2.9D-16, -9.9D-21, -8.8D-02, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 12.798030 1 O s 1 11.802135 1 O s 4 -4.208022 1 O s 3 3.857442 1 O s 5 -2.262954 1 O s 14 -2.221122 1 O pz 57 1.490749 2 H s 87 1.490749 3 H s 58 1.461449 2 H s 88 1.461449 3 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.09322096 moments of inertia (a.u.) ------------------ 2.004896499489 0.000000000000 0.000000000000 0.000000000000 6.519959570447 0.000000000000 0.000000000000 0.000000000000 4.515063070957 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.700902 0.350451 0.350451 0.000000 2 2 0 0 -3.131223 -3.805615 -3.805615 4.480007 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.631065 -2.815533 -2.815533 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.813481 -3.302749 -3.302749 1.792017 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 NWChem DFT Gradient Module -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.211661 0.000000 0.000000 0.008186 2 H 1.496664 0.000000 0.846645 0.007887 0.000000 -0.004093 3 H -1.496664 0.000000 0.846645 -0.007887 0.000000 -0.004093 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.17 | 4.03 | ---------------------------------------- | WALL | 0.68 | 16.21 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -76.38256066 0.0D+00 0.00766 0.00553 0.00000 0.00000 474.4 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97000 0.00408 2 Stretch 1 3 0.97000 0.00408 3 Bend 2 1 3 109.47100 0.00766 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f Symmetry analysis of basis -------------------------- a1 42 a2 17 b1 33 b2 23 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 Loading old vectors from job with title : Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a2 15 b2 Time after variat. SCF: 554.0 Time prior to 1st pass: 554.0 Grid_pts file = ./H2O_VQZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 9 Max. recs in file = 5187844 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.10 26099718 Stack Space remaining (MW): 78.64 78642500 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3829629444 -8.55D+01 3.11D-04 7.13D-03 616.7 d= 0,ls=0.0,diis 2 -76.3832308103 -2.68D-04 3.52D-05 7.11D-05 659.2 d= 0,ls=0.0,diis 3 -76.3832309698 -1.60D-07 2.45D-05 6.50D-05 703.2 d= 0,ls=0.0,diis 4 -76.3832353911 -4.42D-06 8.67D-06 1.32D-05 747.2 d= 0,ls=0.0,diis 5 -76.3832364504 -1.06D-06 2.15D-07 7.73D-09 790.7 d= 0,ls=0.0,diis 6 -76.3832364511 -6.88D-10 1.05D-08 1.52D-11 833.0 Total DFT energy = -76.383236451071 One electron energy = -122.964165731637 Coulomb energy = 46.697121164172 Exchange-Corr. energy = -9.246917445735 Nuclear repulsion energy = 9.130725562130 Numeric. integr. density = 10.000000437829 Total iterative time = 279.1s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874330D+01 Symmetry=a1 MO Center= -1.2D-17, -5.4D-21, -1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001486 1 O s 3 0.040645 1 O s 4 -0.027801 1 O s Vector 2 Occ=2.000000D+00 E=-9.217146D-01 Symmetry=a1 MO Center= -1.1D-14, 5.4D-16, 7.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.472703 1 O s 2 0.293840 1 O s 3 0.249154 1 O s 5 0.193950 1 O s 57 0.086380 2 H s 87 0.086380 3 H s 14 0.069868 1 O pz 11 0.063407 1 O pz 58 0.058112 2 H s 88 0.058112 3 H s Vector 3 Occ=2.000000D+00 E=-4.765311D-01 Symmetry=b1 MO Center= 1.1D-14, -6.4D-16, 8.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.291508 1 O px 9 0.264320 1 O px 58 0.168624 2 H s 88 -0.168624 3 H s 6 0.150908 1 O px 57 0.146696 2 H s 87 -0.146696 3 H s 15 0.113439 1 O px 56 0.056688 2 H s 86 -0.056688 3 H s Vector 4 Occ=2.000000D+00 E=-3.340209D-01 Symmetry=a1 MO Center= -3.5D-15, -3.0D-15, -2.0D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.337566 1 O pz 11 0.284946 1 O pz 17 0.253931 1 O pz 4 -0.193846 1 O s 8 0.161601 1 O pz 5 -0.139274 1 O s 2 -0.120872 1 O s 3 -0.107600 1 O s 57 0.087427 2 H s 87 0.087427 3 H s Vector 5 Occ=2.000000D+00 E=-2.568856D-01 Symmetry=b2 MO Center= -1.4D-15, 4.4D-15, -9.0D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.380615 1 O py 10 0.328849 1 O py 16 0.310143 1 O py 7 0.184754 1 O py 67 0.031718 2 H py 97 0.031718 3 H py Vector 6 Occ=0.000000D+00 E=-5.013795D-03 Symmetry=a1 MO Center= 2.1D-14, -3.0D-15, 6.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.318932 1 O s 59 -0.791583 2 H s 89 -0.791583 3 H s 17 0.340119 1 O pz 58 -0.304518 2 H s 88 -0.304518 3 H s 14 0.215540 1 O pz 3 0.121741 1 O s 2 0.118974 1 O s 4 0.103144 1 O s Vector 7 Occ=0.000000D+00 E= 6.494057D-02 Symmetry=b1 MO Center= -2.5D-14, 2.6D-29, 6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.650554 2 H s 89 -1.650554 3 H s 15 -0.835506 1 O px 58 0.392187 2 H s 88 -0.392187 3 H s 12 -0.284885 1 O px 9 -0.165161 1 O px 66 -0.126170 2 H px 96 -0.126170 3 H px 6 -0.096445 1 O px Vector 8 Occ=0.000000D+00 E= 2.715041D-01 Symmetry=b1 MO Center= 8.5D-15, 4.4D-31, -2.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.165768 2 H s 88 -2.165768 3 H s 15 -1.352673 1 O px 59 -0.938835 2 H s 89 0.938835 3 H s 12 -0.744876 1 O px 31 0.346367 1 O d 1 57 0.262059 2 H s 87 -0.262059 3 H s 63 -0.202678 2 H px Vector 9 Occ=0.000000D+00 E= 3.029123D-01 Symmetry=a1 MO Center= 1.6D-15, -4.8D-16, 6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.427096 2 H s 88 2.427096 3 H s 5 -2.073491 1 O s 17 -1.019138 1 O pz 4 -0.903241 1 O s 59 -0.728290 2 H s 89 -0.728290 3 H s 14 -0.516313 1 O pz 68 -0.319052 2 H pz 98 -0.319052 3 H pz Vector 10 Occ=0.000000D+00 E= 3.119199D-01 Symmetry=a1 MO Center= -5.4D-14, 1.3D-15, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.696257 1 O s 58 -3.446177 2 H s 88 -3.446177 3 H s 17 2.948150 1 O pz 66 1.230535 2 H px 96 -1.230535 3 H px 68 0.925853 2 H pz 98 0.925853 3 H pz 4 0.884818 1 O s 59 -0.576746 2 H s Vector 11 Occ=0.000000D+00 E= 3.888546D-01 Symmetry=b2 MO Center= 1.2D-14, 6.5D-15, -5.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.187210 1 O py 13 -0.714516 1 O py 10 -0.170419 1 O py 7 -0.155625 1 O py 29 0.077311 1 O d -1 67 0.048093 2 H py 97 0.048093 3 H py 64 -0.033469 2 H py 94 -0.033469 3 H py 74 0.026131 2 H d -2 Vector 12 Occ=0.000000D+00 E= 4.343942D-01 Symmetry=a1 MO Center= -1.0D-16, -5.3D-15, 1.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.820591 1 O pz 58 -1.522901 2 H s 88 -1.522901 3 H s 5 1.289856 1 O s 66 0.780855 2 H px 96 -0.780855 3 H px 68 -0.766668 2 H pz 98 -0.766668 3 H pz 14 0.510421 1 O pz 30 0.453258 1 O d 0 Vector 13 Occ=0.000000D+00 E= 4.382055D-01 Symmetry=b1 MO Center= 2.1D-14, -1.1D-28, -1.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.909730 1 O px 58 -3.046336 2 H s 88 3.046336 3 H s 59 -2.033006 2 H s 89 2.033006 3 H s 66 1.279114 2 H px 96 1.279114 3 H px 68 0.943528 2 H pz 98 -0.943528 3 H pz 31 -0.851041 1 O d 1 Vector 14 Occ=0.000000D+00 E= 4.778235D-01 Symmetry=a2 MO Center= -1.2D-14, 5.7D-16, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.036125 2 H py 97 -1.036125 3 H py 28 -0.186308 1 O d -2 64 -0.089664 2 H py 94 0.089664 3 H py 75 -0.083889 2 H d -1 105 0.083889 3 H d -1 74 -0.075189 2 H d -2 104 -0.075189 3 H d -2 41 -0.064337 1 O f -2 Vector 15 Occ=0.000000D+00 E= 5.431609D-01 Symmetry=b2 MO Center= 7.8D-15, 2.7D-16, 1.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.515563 1 O py 67 -1.242310 2 H py 97 -1.242310 3 H py 13 0.244181 1 O py 29 0.153298 1 O d -1 74 0.134406 2 H d -2 104 -0.134406 3 H d -2 64 0.105285 2 H py 94 0.105285 3 H py 40 0.057536 1 O f -3 Vector 16 Occ=0.000000D+00 E= 6.424638D-01 Symmetry=a1 MO Center= -8.4D-14, -6.4D-16, -7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.700507 1 O s 58 -3.552999 2 H s 88 -3.552999 3 H s 17 2.147014 1 O pz 14 1.300625 1 O pz 4 -1.122367 1 O s 66 0.962123 2 H px 96 -0.962123 3 H px 59 -0.625221 2 H s 89 -0.625221 3 H s Vector 17 Occ=0.000000D+00 E= 7.460663D-01 Symmetry=b1 MO Center= -3.8D-15, -5.0D-30, 3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.386398 1 O px 68 1.392969 2 H pz 98 -1.392969 3 H pz 58 -1.345345 2 H s 88 1.345345 3 H s 66 -0.881849 2 H px 96 -0.881849 3 H px 12 0.504963 1 O px 63 0.187149 2 H px 93 0.187149 3 H px Vector 18 Occ=0.000000D+00 E= 8.911612D-01 Symmetry=a1 MO Center= -1.4D-15, -3.6D-17, 4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.240013 1 O s 58 -4.466534 2 H s 88 -4.466534 3 H s 4 2.544937 1 O s 66 2.358865 2 H px 96 -2.358865 3 H px 68 1.934716 2 H pz 98 1.934716 3 H pz 14 1.661906 1 O pz 17 1.451706 1 O pz Vector 19 Occ=0.000000D+00 E= 9.274703D-01 Symmetry=b1 MO Center= 5.8D-15, -2.5D-29, 5.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.421374 2 H s 88 -2.421374 3 H s 66 -2.125975 2 H px 96 -2.125975 3 H px 68 -1.524994 2 H pz 98 1.524994 3 H pz 15 -1.343750 1 O px 59 1.303903 2 H s 89 -1.303903 3 H s 12 -1.251207 1 O px Vector 20 Occ=0.000000D+00 E= 1.132596D+00 Symmetry=b1 MO Center= 3.7D-13, -3.8D-16, -8.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 8.430901 2 H s 88 -8.430901 3 H s 15 -4.087361 1 O px 12 -4.037048 1 O px 66 -2.986870 2 H px 96 -2.986870 3 H px 31 2.026410 1 O d 1 68 -1.995934 2 H pz 98 1.995934 3 H pz 63 -0.787212 2 H px Vector 21 Occ=0.000000D+00 E= 1.167411D+00 Symmetry=a1 MO Center= -5.2D-13, 1.3D-15, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.296490 1 O s 58 -7.475447 2 H s 88 -7.475447 3 H s 4 3.469428 1 O s 17 2.498435 1 O pz 14 2.277648 1 O pz 68 1.872395 2 H pz 98 1.872395 3 H pz 66 1.669514 2 H px 96 -1.669514 3 H px Vector 22 Occ=0.000000D+00 E= 1.218545D+00 Symmetry=b2 MO Center= 3.4D-13, -2.7D-15, -3.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.533630 1 O d -1 16 1.186002 1 O py 67 -1.110260 2 H py 97 -1.110260 3 H py 13 0.552111 1 O py 75 0.228558 2 H d -1 105 0.228558 3 H d -1 74 0.134149 2 H d -2 104 -0.134149 3 H d -2 40 0.127831 1 O f -3 Vector 23 Occ=0.000000D+00 E= 1.224451D+00 Symmetry=a2 MO Center= -3.7D-13, 7.6D-16, -1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.827341 1 O d -2 67 -1.054866 2 H py 97 1.054866 3 H py 74 0.288490 2 H d -2 104 0.288490 3 H d -2 41 0.242094 1 O f -2 75 0.165122 2 H d -1 105 -0.165122 3 H d -1 64 -0.121210 2 H py 94 0.121210 3 H py Vector 24 Occ=0.000000D+00 E= 1.317489D+00 Symmetry=a1 MO Center= -3.5D-14, -3.3D-16, -2.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.039176 1 O s 58 -3.390785 2 H s 88 -3.390785 3 H s 17 2.576903 1 O pz 30 2.177421 1 O d 0 14 1.533553 1 O pz 66 1.413543 2 H px 96 -1.413543 3 H px 4 0.607409 1 O s 68 -0.464581 2 H pz Vector 25 Occ=0.000000D+00 E= 1.377620D+00 Symmetry=a1 MO Center= 2.6D-13, 3.0D-16, -2.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.751165 1 O s 58 -2.591065 2 H s 88 -2.591065 3 H s 17 1.896136 1 O pz 32 1.638881 1 O d 2 57 -1.026183 2 H s 87 -1.026183 3 H s 66 0.901541 2 H px 96 -0.901541 3 H px 68 0.863572 2 H pz Vector 26 Occ=0.000000D+00 E= 1.591112D+00 Symmetry=b1 MO Center= 7.1D-14, -7.4D-17, -1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -2.025221 1 O d 1 15 1.872653 1 O px 57 -1.542580 2 H s 87 1.542580 3 H s 59 -0.921772 2 H s 89 0.921772 3 H s 58 -0.438488 2 H s 88 0.438488 3 H s 66 0.305936 2 H px 96 0.305936 3 H px Vector 27 Occ=0.000000D+00 E= 1.794066D+00 Symmetry=b2 MO Center= -1.9D-14, 1.9D-16, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.928074 1 O d -1 74 0.646156 2 H d -2 104 -0.646156 3 H d -2 67 -0.527833 2 H py 97 -0.527833 3 H py 75 -0.450361 2 H d -1 105 -0.450361 3 H d -1 16 0.435009 1 O py 13 0.430128 1 O py 64 0.110004 2 H py Vector 28 Occ=0.000000D+00 E= 1.910676D+00 Symmetry=a1 MO Center= -9.6D-15, -1.0D-15, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.010480 1 O s 58 -2.313039 2 H s 88 -2.313039 3 H s 4 1.368836 1 O s 30 -0.891982 1 O d 0 66 0.827728 2 H px 96 -0.827728 3 H px 17 0.703417 1 O pz 77 0.685846 2 H d 1 107 -0.685846 3 H d 1 Vector 29 Occ=0.000000D+00 E= 1.994616D+00 Symmetry=a2 MO Center= -7.1D-15, -1.3D-15, 5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.781787 2 H py 94 -0.781787 3 H py 67 -0.766751 2 H py 97 0.766751 3 H py 75 0.532172 2 H d -1 105 -0.532172 3 H d -1 28 0.282412 1 O d -2 41 0.188387 1 O f -2 23 0.140192 1 O d -2 61 -0.090970 2 H py Vector 30 Occ=0.000000D+00 E= 2.068596D+00 Symmetry=b2 MO Center= 6.2D-15, -4.0D-16, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.153439 1 O py 10 -0.787003 1 O py 64 0.728078 2 H py 94 0.728078 3 H py 67 -0.551135 2 H py 97 -0.551135 3 H py 29 -0.263250 1 O d -1 7 -0.171229 1 O py 75 0.169395 2 H d -1 105 0.169395 3 H d -1 Vector 31 Occ=0.000000D+00 E= 2.100356D+00 Symmetry=b1 MO Center= 5.9D-14, 2.9D-16, 4.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.330276 1 O px 58 -1.234954 2 H s 88 1.234954 3 H s 76 -1.061046 2 H d 0 106 1.061046 3 H d 0 68 0.950692 2 H pz 98 -0.950692 3 H pz 31 0.692329 1 O d 1 15 0.656353 1 O px 44 0.440524 1 O f 1 Vector 32 Occ=0.000000D+00 E= 2.213936D+00 Symmetry=a1 MO Center= -3.1D-13, 3.0D-15, 4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.520201 1 O s 68 1.184532 2 H pz 98 1.184532 3 H pz 76 -0.682463 2 H d 0 106 -0.682463 3 H d 0 77 0.665722 2 H d 1 107 -0.665722 3 H d 1 58 -0.657269 2 H s 88 -0.657269 3 H s 14 -0.604898 1 O pz Vector 33 Occ=0.000000D+00 E= 2.218281D+00 Symmetry=b1 MO Center= 2.4D-13, -4.1D-16, 2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.433471 1 O px 66 -1.188507 2 H px 96 -1.188507 3 H px 31 -1.117688 1 O d 1 63 0.878770 2 H px 93 0.878770 3 H px 68 0.786015 2 H pz 98 -0.786015 3 H pz 57 -0.749658 2 H s 87 0.749658 3 H s Vector 34 Occ=0.000000D+00 E= 2.243531D+00 Symmetry=b2 MO Center= 1.7D-14, -3.2D-15, 3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.151955 1 O py 67 -1.102558 2 H py 97 -1.102558 3 H py 74 0.703564 2 H d -2 104 -0.703564 3 H d -2 75 0.686662 2 H d -1 105 0.686662 3 H d -1 29 0.652190 1 O d -1 10 0.516882 1 O py 13 0.383668 1 O py Vector 35 Occ=0.000000D+00 E= 2.308198D+00 Symmetry=a2 MO Center= 3.1D-14, 2.5D-15, 3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.786217 2 H d -2 104 0.786217 3 H d -2 67 -0.515130 2 H py 97 0.515130 3 H py 64 0.510098 2 H py 94 -0.510098 3 H py 75 -0.352664 2 H d -1 105 0.352664 3 H d -1 28 -0.276135 1 O d -2 41 0.201801 1 O f -2 Vector 36 Occ=0.000000D+00 E= 2.352514D+00 Symmetry=b1 MO Center= -2.3D-12, -3.6D-15, 5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 3.149089 2 H s 88 -3.149089 3 H s 66 -2.013254 2 H px 96 -2.013254 3 H px 68 -1.862850 2 H pz 98 1.862850 3 H pz 12 -1.486404 1 O px 15 -1.362705 1 O px 77 -0.895602 2 H d 1 107 -0.895602 3 H d 1 Vector 37 Occ=0.000000D+00 E= 2.383128D+00 Symmetry=a1 MO Center= 2.4D-12, 5.3D-16, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.564210 1 O s 4 3.828499 1 O s 58 -3.837616 2 H s 88 -3.837616 3 H s 66 2.416026 2 H px 96 -2.416026 3 H px 14 2.273879 1 O pz 68 1.403444 2 H pz 98 1.403444 3 H pz 17 1.056505 1 O pz Vector 38 Occ=0.000000D+00 E= 2.497093D+00 Symmetry=a1 MO Center= 7.7D-15, 1.1D-15, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.842678 1 O s 58 -4.770708 2 H s 88 -4.770708 3 H s 32 2.497708 1 O d 2 14 2.458418 1 O pz 4 2.068806 1 O s 68 1.669826 2 H pz 98 1.669826 3 H pz 30 -1.483827 1 O d 0 65 1.268339 2 H pz Vector 39 Occ=0.000000D+00 E= 2.544928D+00 Symmetry=a2 MO Center= 1.6D-13, 7.8D-16, 3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.255023 1 O d -2 75 1.151291 2 H d -1 105 -1.151291 3 H d -1 74 1.083679 2 H d -2 104 1.083679 3 H d -2 67 -1.047359 2 H py 97 1.047359 3 H py 64 -0.760865 2 H py 94 0.760865 3 H py 41 0.416701 1 O f -2 Vector 40 Occ=0.000000D+00 E= 2.676231D+00 Symmetry=b2 MO Center= -1.4D-13, 2.1D-16, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.947794 1 O py 29 1.421087 1 O d -1 74 1.035870 2 H d -2 104 -1.035870 3 H d -2 64 -0.770069 2 H py 94 -0.770069 3 H py 67 -0.726863 2 H py 97 -0.726863 3 H py 75 0.711718 2 H d -1 105 0.711718 3 H d -1 Vector 41 Occ=0.000000D+00 E= 2.790616D+00 Symmetry=b1 MO Center= 3.4D-14, 3.7D-16, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 5.767677 2 H s 88 -5.767677 3 H s 12 -4.235180 1 O px 66 -2.708675 2 H px 96 -2.708675 3 H px 31 2.335992 1 O d 1 15 -1.953448 1 O px 63 -1.181377 2 H px 93 -1.181377 3 H px 57 1.079524 2 H s Vector 42 Occ=0.000000D+00 E= 2.948411D+00 Symmetry=b1 MO Center= 9.8D-14, 7.3D-16, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -6.458029 2 H s 88 6.458029 3 H s 12 6.287802 1 O px 15 2.733616 1 O px 31 -2.286201 1 O d 1 66 2.051306 2 H px 96 2.051306 3 H px 68 2.012140 2 H pz 98 -2.012140 3 H pz 63 1.718868 2 H px Vector 43 Occ=0.000000D+00 E= 2.970415D+00 Symmetry=a1 MO Center= -5.9D-14, -2.1D-16, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.281957 1 O s 14 4.287755 1 O pz 58 -2.782199 2 H s 88 -2.782199 3 H s 30 2.152999 1 O d 0 17 1.555448 1 O pz 63 1.302207 2 H px 93 -1.302207 3 H px 66 1.216733 2 H px 96 -1.216733 3 H px Vector 44 Occ=0.000000D+00 E= 3.069125D+00 Symmetry=a1 MO Center= 5.4D-14, -1.9D-16, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.918179 1 O s 4 6.877957 1 O s 58 -6.207866 2 H s 88 -6.207866 3 H s 14 4.384826 1 O pz 17 2.059436 1 O pz 66 2.047094 2 H px 96 -2.047094 3 H px 57 -1.783424 2 H s 87 -1.783424 3 H s Vector 45 Occ=0.000000D+00 E= 3.231861D+00 Symmetry=b1 MO Center= -5.4D-14, -8.7D-17, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.084476 1 O px 57 -1.006556 2 H s 87 1.006556 3 H s 31 -0.979717 1 O d 1 78 0.908062 2 H d 2 108 -0.908062 3 H d 2 58 -0.824780 2 H s 88 0.824780 3 H s 9 -0.762891 1 O px 15 0.646888 1 O px Vector 46 Occ=0.000000D+00 E= 3.393628D+00 Symmetry=a1 MO Center= -3.6D-14, 2.4D-17, 7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.237527 1 O s 5 5.006455 1 O s 58 -4.955286 2 H s 88 -4.955286 3 H s 14 2.412420 1 O pz 3 -2.379735 1 O s 66 1.606725 2 H px 96 -1.606725 3 H px 68 1.360049 2 H pz 98 1.360049 3 H pz Vector 47 Occ=0.000000D+00 E= 3.564592D+00 Symmetry=b2 MO Center= -1.3D-14, -6.1D-17, -4.6D-03, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.876919 1 O f -3 42 -0.717938 1 O f -1 24 -0.492935 1 O d -1 75 0.416070 2 H d -1 105 0.416070 3 H d -1 29 0.367079 1 O d -1 13 0.328977 1 O py 16 0.279647 1 O py 67 -0.276716 2 H py 97 -0.276716 3 H py Vector 48 Occ=0.000000D+00 E= 3.669725D+00 Symmetry=a2 MO Center= -4.0D-14, -3.7D-16, -1.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.750521 1 O d -2 41 1.137468 1 O f -2 23 -0.837289 1 O d -2 64 -0.685696 2 H py 94 0.685696 3 H py 67 -0.544578 2 H py 97 0.544578 3 H py 74 0.310065 2 H d -2 104 0.310065 3 H d -2 75 0.291316 2 H d -1 Vector 49 Occ=0.000000D+00 E= 3.740843D+00 Symmetry=b2 MO Center= 1.6D-14, -4.6D-16, -2.1D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.808977 1 O d -1 13 1.549067 1 O py 42 1.012823 1 O f -1 24 -0.787264 1 O d -1 74 0.715733 2 H d -2 104 -0.715733 3 H d -2 67 -0.700561 2 H py 97 -0.700561 3 H py 64 -0.695819 2 H py 94 -0.695819 3 H py Vector 50 Occ=0.000000D+00 E= 3.770429D+00 Symmetry=a1 MO Center= -2.8D-14, 2.0D-16, -1.4D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.051572 1 O d 0 14 1.625433 1 O pz 43 1.150917 1 O f 0 4 1.066469 1 O s 63 0.973528 2 H px 93 -0.973528 3 H px 58 -0.837225 2 H s 88 -0.837225 3 H s 17 0.696807 1 O pz 32 -0.676847 1 O d 2 Vector 51 Occ=0.000000D+00 E= 4.003603D+00 Symmetry=b1 MO Center= -1.9D-14, 2.7D-16, -3.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.511056 1 O px 57 -2.710544 2 H s 87 2.710544 3 H s 31 -2.433515 1 O d 1 46 -1.304492 1 O f 3 9 -1.194144 1 O px 15 0.993178 1 O px 66 -0.883099 2 H px 96 -0.883099 3 H px 78 0.754107 2 H d 2 Vector 52 Occ=0.000000D+00 E= 4.020860D+00 Symmetry=a1 MO Center= 1.6D-14, -2.7D-17, -4.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.284966 1 O s 4 -1.776992 1 O s 32 1.550873 1 O d 2 57 -1.049793 2 H s 87 -1.049793 3 H s 27 -0.923231 1 O d 2 17 0.821290 1 O pz 45 0.810161 1 O f 2 3 -0.691404 1 O s 25 -0.653950 1 O d 0 Vector 53 Occ=0.000000D+00 E= 4.222894D+00 Symmetry=a1 MO Center= 6.6D-14, 1.5D-16, 2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.918982 1 O pz 4 1.814212 1 O s 30 1.485480 1 O d 0 63 1.304595 2 H px 93 -1.304595 3 H px 3 -1.285987 1 O s 57 -1.186871 2 H s 87 -1.186871 3 H s 76 0.769071 2 H d 0 106 0.769071 3 H d 0 Vector 54 Occ=0.000000D+00 E= 4.291340D+00 Symmetry=b2 MO Center= 1.6D-13, 2.9D-16, 6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.970034 1 O py 40 1.442006 1 O f -3 64 -1.402351 2 H py 94 -1.402351 3 H py 29 1.194225 1 O d -1 74 1.035094 2 H d -2 104 -1.035094 3 H d -2 75 0.836646 2 H d -1 105 0.836646 3 H d -1 24 0.808573 1 O d -1 Vector 55 Occ=0.000000D+00 E= 4.371955D+00 Symmetry=b1 MO Center= -2.0D-14, -1.7D-16, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.643156 1 O px 44 2.016209 1 O f 1 65 1.761330 2 H pz 95 -1.761330 3 H pz 31 1.420809 1 O d 1 58 -1.291312 2 H s 88 1.291312 3 H s 76 -1.190999 2 H d 0 106 1.190999 3 H d 0 46 -0.847261 1 O f 3 Vector 56 Occ=0.000000D+00 E= 4.461277D+00 Symmetry=a2 MO Center= -1.5D-13, 2.2D-16, 6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.739366 1 O f -2 28 1.715359 1 O d -2 64 -1.452557 2 H py 94 1.452557 3 H py 74 1.036740 2 H d -2 104 1.036740 3 H d -2 23 0.854337 1 O d -2 75 0.805598 2 H d -1 105 -0.805598 3 H d -1 67 -0.600195 2 H py Vector 57 Occ=0.000000D+00 E= 4.862904D+00 Symmetry=b1 MO Center= -2.4D-14, 1.6D-16, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.497596 1 O px 58 -3.796573 2 H s 88 3.796573 3 H s 63 2.448395 2 H px 93 2.448395 3 H px 57 -2.096245 2 H s 87 2.096245 3 H s 31 -1.915591 1 O d 1 26 -1.754859 1 O d 1 44 -1.462952 1 O f 1 Vector 58 Occ=0.000000D+00 E= 4.934375D+00 Symmetry=a1 MO Center= -1.8D-14, 4.8D-17, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.628963 1 O s 5 5.368540 1 O s 58 -4.249048 2 H s 88 -4.249048 3 H s 14 3.718440 1 O pz 3 -2.822398 1 O s 57 -2.657119 2 H s 87 -2.657119 3 H s 65 2.256715 2 H pz 95 2.256715 3 H pz Vector 59 Occ=0.000000D+00 E= 5.597873D+00 Symmetry=b2 MO Center= -4.8D-14, -7.1D-17, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 -0.468812 2 H f -3 109 -0.468812 3 H f -3 13 0.450609 1 O py 80 0.412476 2 H f -2 110 -0.412476 3 H f -2 42 0.350976 1 O f -1 64 -0.312061 2 H py 94 -0.312061 3 H py 81 -0.288739 2 H f -1 111 -0.288739 3 H f -1 Vector 60 Occ=0.000000D+00 E= 5.697821D+00 Symmetry=a1 MO Center= -1.2D-13, 2.2D-16, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.863519 1 O s 5 2.473915 1 O s 58 -1.849543 2 H s 88 -1.849543 3 H s 14 1.776747 1 O pz 3 -1.391285 1 O s 57 -1.266615 2 H s 87 -1.266615 3 H s 32 1.000724 1 O d 2 65 0.907464 2 H pz Vector 61 Occ=0.000000D+00 E= 5.859868D+00 Symmetry=a2 MO Center= 3.6D-14, -1.7D-16, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.584114 2 H f -1 111 -0.584114 3 H f -1 41 0.524418 1 O f -2 28 0.405403 1 O d -2 80 -0.370471 2 H f -2 110 -0.370471 3 H f -2 64 -0.366350 2 H py 94 0.366350 3 H py 74 0.211579 2 H d -2 104 0.211579 3 H d -2 Vector 62 Occ=0.000000D+00 E= 5.922717D+00 Symmetry=b1 MO Center= 8.3D-14, -1.2D-17, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.125794 1 O px 57 -0.616747 2 H s 87 0.616747 3 H s 31 -0.502555 1 O d 1 84 0.427354 2 H f 2 114 -0.427354 3 H f 2 63 0.420488 2 H px 93 0.420488 3 H px 58 -0.391973 2 H s 88 0.391973 3 H s Vector 63 Occ=0.000000D+00 E= 6.261360D+00 Symmetry=a2 MO Center= 6.4D-16, -2.7D-16, 4.2D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.536798 2 H f -3 109 -0.536798 3 H f -3 81 -0.322389 2 H f -1 111 0.322389 3 H f -1 80 -0.287748 2 H f -2 110 -0.287748 3 H f -2 69 -0.178129 2 H d -2 99 -0.178129 3 H d -2 28 0.167285 1 O d -2 64 -0.135596 2 H py Vector 64 Occ=0.000000D+00 E= 6.365360D+00 Symmetry=a1 MO Center= -6.2D-15, 6.6D-18, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.443285 1 O s 30 -1.160292 1 O d 0 43 -1.028398 1 O f 0 5 0.987022 1 O s 65 0.763929 2 H pz 95 0.763929 3 H pz 32 0.647878 1 O d 2 82 -0.621299 2 H f 0 112 -0.621299 3 H f 0 58 -0.595951 2 H s Vector 65 Occ=0.000000D+00 E= 6.600072D+00 Symmetry=b1 MO Center= 6.7D-15, 7.4D-16, 3.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.001938 2 H s 88 -1.001938 3 H s 12 -0.812457 1 O px 31 0.796423 1 O d 1 15 -0.636129 1 O px 63 -0.578902 2 H px 93 -0.578902 3 H px 85 -0.516168 2 H f 3 115 -0.516168 3 H f 3 46 -0.501976 1 O f 3 Vector 66 Occ=0.000000D+00 E= 6.781788D+00 Symmetry=b1 MO Center= 3.3D-14, -9.7D-17, 3.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.698478 1 O d 1 44 0.648575 1 O f 1 68 0.609757 2 H pz 98 -0.609757 3 H pz 83 -0.596171 2 H f 1 113 -0.596171 3 H f 1 62 0.529889 2 H pz 92 -0.529889 3 H pz 76 -0.512868 2 H d 0 106 0.512868 3 H d 0 Vector 67 Occ=0.000000D+00 E= 6.854768D+00 Symmetry=b2 MO Center= 1.1D-13, -1.3D-17, 3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.390019 1 O py 40 0.706415 1 O f -3 61 -0.621527 2 H py 91 -0.621527 3 H py 67 -0.576253 2 H py 97 -0.576253 3 H py 24 0.541755 1 O d -1 80 -0.505907 2 H f -2 110 0.505907 3 H f -2 75 0.493647 2 H d -1 Vector 68 Occ=0.000000D+00 E= 6.938282D+00 Symmetry=b2 MO Center= 4.4D-14, -1.9D-17, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.764250 1 O f -1 81 0.671875 2 H f -1 111 0.671875 3 H f -1 29 0.532757 1 O d -1 79 -0.511064 2 H f -3 109 -0.511064 3 H f -3 13 0.477430 1 O py 40 -0.453588 1 O f -3 74 0.426076 2 H d -2 104 -0.426076 3 H d -2 Vector 69 Occ=0.000000D+00 E= 6.982709D+00 Symmetry=a2 MO Center= -1.3D-13, 5.2D-18, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.781446 2 H py 91 0.781446 3 H py 23 0.740975 1 O d -2 67 -0.579616 2 H py 97 0.579616 3 H py 80 -0.530954 2 H f -2 110 -0.530954 3 H f -2 41 0.467984 1 O f -2 74 0.461447 2 H d -2 104 0.461447 3 H d -2 Vector 70 Occ=0.000000D+00 E= 7.055353D+00 Symmetry=a1 MO Center= -2.2D-14, 5.7D-17, 4.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.283487 1 O s 5 1.017662 1 O s 60 0.641835 2 H px 90 -0.641835 3 H px 63 -0.625427 2 H px 93 0.625427 3 H px 66 0.580842 2 H px 96 -0.580842 3 H px 58 -0.434614 2 H s 88 -0.434614 3 H s Vector 71 Occ=0.000000D+00 E= 7.115420D+00 Symmetry=b1 MO Center= 3.9D-13, 7.2D-17, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.539245 1 O px 57 -0.923154 2 H s 87 0.923154 3 H s 9 -0.896568 1 O px 76 -0.887086 2 H d 0 106 0.887086 3 H d 0 44 0.701923 1 O f 1 82 0.701402 2 H f 0 112 -0.701402 3 H f 0 46 -0.688213 1 O f 3 Vector 72 Occ=0.000000D+00 E= 7.146037D+00 Symmetry=a1 MO Center= -4.0D-13, -5.4D-17, 4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.930243 1 O s 14 1.937765 1 O pz 58 -1.186680 2 H s 88 -1.186680 3 H s 4 1.093421 1 O s 3 -0.900499 1 O s 25 0.765940 1 O d 0 62 -0.670402 2 H pz 92 -0.670402 3 H pz 83 0.664829 2 H f 1 Vector 73 Occ=0.000000D+00 E= 7.557920D+00 Symmetry=b2 MO Center= 5.8D-14, 3.5D-17, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.518523 1 O py 75 0.815441 2 H d -1 105 0.815441 3 H d -1 70 -0.744499 2 H d -1 100 -0.744499 3 H d -1 64 -0.604280 2 H py 94 -0.604280 3 H py 29 0.523482 1 O d -1 74 0.514569 2 H d -2 104 -0.514569 3 H d -2 Vector 74 Occ=0.000000D+00 E= 7.569516D+00 Symmetry=b1 MO Center= -2.6D-14, 3.0D-16, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.962751 2 H s 88 -0.962751 3 H s 57 0.917592 2 H s 87 -0.917592 3 H s 31 0.870865 1 O d 1 66 -0.798698 2 H px 96 -0.798698 3 H px 65 0.716370 2 H pz 95 -0.716370 3 H pz 15 -0.682406 1 O px Vector 75 Occ=0.000000D+00 E= 7.631934D+00 Symmetry=b2 MO Center= 1.9D-13, -8.6D-17, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.551913 1 O py 74 0.957429 2 H d -2 104 -0.957429 3 H d -2 29 0.860199 1 O d -1 64 -0.739684 2 H py 69 -0.737204 2 H d -2 94 -0.739684 3 H py 99 0.737204 3 H d -2 67 -0.421983 2 H py 97 -0.421983 3 H py Vector 76 Occ=0.000000D+00 E= 7.664473D+00 Symmetry=a1 MO Center= -5.7D-14, 2.0D-16, 4.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.162593 1 O s 58 -0.821793 2 H s 88 -0.821793 3 H s 4 0.788523 1 O s 65 0.627242 2 H pz 95 0.627242 3 H pz 25 -0.526251 1 O d 0 30 -0.525006 1 O d 0 72 -0.476375 2 H d 1 102 0.476375 3 H d 1 Vector 77 Occ=0.000000D+00 E= 7.702481D+00 Symmetry=a2 MO Center= -3.1D-13, 2.4D-15, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.198934 1 O d -2 64 -1.005311 2 H py 94 1.005311 3 H py 74 1.000145 2 H d -2 104 1.000145 3 H d -2 75 0.818047 2 H d -1 105 -0.818047 3 H d -1 23 0.594757 1 O d -2 41 0.534664 1 O f -2 67 -0.534287 2 H py Vector 78 Occ=0.000000D+00 E= 7.809037D+00 Symmetry=b1 MO Center= -8.7D-13, -2.3D-15, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.046788 1 O px 58 -1.904917 2 H s 88 1.904917 3 H s 66 1.103265 2 H px 96 1.103265 3 H px 57 -0.891818 2 H s 87 0.891818 3 H s 15 0.771497 1 O px 68 0.607990 2 H pz 98 -0.607990 3 H pz Vector 79 Occ=0.000000D+00 E= 7.835013D+00 Symmetry=a1 MO Center= 1.0D-12, 9.9D-18, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.727829 1 O s 5 3.459046 1 O s 3 -1.996942 1 O s 58 -1.832368 2 H s 88 -1.832368 3 H s 57 -1.658678 2 H s 87 -1.658678 3 H s 14 1.566974 1 O pz 32 1.342442 1 O d 2 68 0.861280 2 H pz Vector 80 Occ=0.000000D+00 E= 7.883507D+00 Symmetry=a2 MO Center= 5.4D-14, -6.8D-16, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.689043 2 H d -1 100 -0.689043 3 H d -1 69 -0.489690 2 H d -2 99 -0.489690 3 H d -2 74 0.459321 2 H d -2 104 0.459321 3 H d -2 75 -0.425625 2 H d -1 105 0.425625 3 H d -1 79 -0.283814 2 H f -3 109 0.283814 3 H f -3 Vector 81 Occ=0.000000D+00 E= 7.937791D+00 Symmetry=a1 MO Center= -1.1D-14, -6.0D-17, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.755264 1 O pz 4 2.148615 1 O s 30 1.371850 1 O d 0 5 1.273558 1 O s 76 1.128978 2 H d 0 106 1.128978 3 H d 0 63 1.078523 2 H px 93 -1.078523 3 H px 57 -0.879978 2 H s 87 -0.879978 3 H s Vector 82 Occ=0.000000D+00 E= 8.160860D+00 Symmetry=b1 MO Center= -5.5D-14, -1.0D-16, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.145488 2 H s 88 -1.145488 3 H s 77 -0.940419 2 H d 1 107 -0.940419 3 H d 1 9 -0.823160 1 O px 63 -0.810668 2 H px 93 -0.810668 3 H px 68 -0.777630 2 H pz 98 0.777630 3 H pz 15 -0.709670 1 O px Vector 83 Occ=0.000000D+00 E= 8.299387D+00 Symmetry=b2 MO Center= 2.7D-13, -4.4D-16, 2.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.911878 1 O py 64 -2.004879 2 H py 94 -2.004879 3 H py 29 1.097226 1 O d -1 61 1.047522 2 H py 91 1.047522 3 H py 40 0.933980 1 O f -3 74 0.882945 2 H d -2 104 -0.882945 3 H d -2 24 0.765503 1 O d -1 Vector 84 Occ=0.000000D+00 E= 8.388035D+00 Symmetry=a1 MO Center= -4.1D-14, 4.5D-16, 3.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.747744 1 O s 58 -2.511826 2 H s 88 -2.511826 3 H s 5 2.198525 1 O s 3 1.252791 1 O s 77 1.166675 2 H d 1 107 -1.166675 3 H d 1 66 1.091154 2 H px 96 -1.091154 3 H px 11 0.960842 1 O pz Vector 85 Occ=0.000000D+00 E= 8.409415D+00 Symmetry=a2 MO Center= -2.6D-13, -4.7D-17, 2.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.801249 2 H py 94 -1.801249 3 H py 28 -1.257007 1 O d -2 41 -1.181999 1 O f -2 23 -1.047941 1 O d -2 61 -0.897196 2 H py 91 0.897196 3 H py 74 -0.699807 2 H d -2 104 -0.699807 3 H d -2 75 -0.657890 2 H d -1 Vector 86 Occ=0.000000D+00 E= 8.692682D+00 Symmetry=b1 MO Center= 2.5D-13, 1.8D-16, 3.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.104443 1 O px 65 1.772842 2 H pz 95 -1.772842 3 H pz 44 1.505074 1 O f 1 58 -1.471945 2 H s 88 1.471945 3 H s 77 0.932636 2 H d 1 107 0.932636 3 H d 1 76 -0.896028 2 H d 0 106 0.896028 3 H d 0 Vector 87 Occ=0.000000D+00 E= 8.804576D+00 Symmetry=a1 MO Center= 1.4D-14, 1.1D-17, 1.3D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.342563 1 O pz 30 1.303152 1 O d 0 5 1.218784 1 O s 65 -1.084012 2 H pz 95 -1.084012 3 H pz 63 1.065362 2 H px 93 -1.065362 3 H px 25 0.748005 1 O d 0 3 -0.658675 1 O s 76 0.653978 2 H d 0 Vector 88 Occ=0.000000D+00 E= 8.893053D+00 Symmetry=b1 MO Center= -1.9D-13, 7.8D-17, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.371748 2 H s 88 -2.371748 3 H s 63 -1.663441 2 H px 93 -1.663441 3 H px 78 1.411639 2 H d 2 108 -1.411639 3 H d 2 66 -1.313737 2 H px 96 -1.313737 3 H px 60 0.965156 2 H px 90 0.965156 3 H px Vector 89 Occ=0.000000D+00 E= 9.270071D+00 Symmetry=a1 MO Center= 5.6D-13, 3.1D-17, -5.7D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.922468 1 O s 5 7.565625 1 O s 14 6.180953 1 O pz 58 -4.571354 2 H s 88 -4.571354 3 H s 57 -4.419790 2 H s 87 -4.419790 3 H s 3 -2.900498 1 O s 63 2.338358 2 H px 93 -2.338358 3 H px Vector 90 Occ=0.000000D+00 E= 9.372342D+00 Symmetry=b1 MO Center= -5.5D-13, -3.4D-17, -1.6D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.143555 1 O px 57 -4.854263 2 H s 87 4.854263 3 H s 58 -3.587435 2 H s 88 3.587435 3 H s 31 -3.325987 1 O d 1 63 1.993754 2 H px 93 1.993754 3 H px 15 1.884575 1 O px 65 1.888492 2 H pz Vector 91 Occ=0.000000D+00 E= 9.634579D+00 Symmetry=b2 MO Center= 2.0D-15, 6.6D-19, 4.0D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.923769 1 O g -1 10 -0.564241 1 O py 13 0.520096 1 O py 42 0.408498 1 O f -1 29 0.397969 1 O d -1 7 0.390921 1 O py 48 0.274412 1 O g -3 79 -0.275185 2 H f -3 109 -0.275185 3 H f -3 69 0.233246 2 H d -2 Vector 92 Occ=0.000000D+00 E= 9.801875D+00 Symmetry=a1 MO Center= 8.1D-15, -7.6D-17, 5.9D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.398766 1 O pz 5 2.049386 1 O s 30 1.308649 1 O d 0 4 1.184121 1 O s 58 -1.155597 2 H s 88 -1.155597 3 H s 63 1.013500 2 H px 93 -1.013500 3 H px 11 -0.747187 1 O pz 43 0.700344 1 O f 0 Vector 93 Occ=0.000000D+00 E= 9.833405D+00 Symmetry=b2 MO Center= -2.5D-15, 2.8D-17, -5.5D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.599935 1 O py 7 -1.197632 1 O py 13 -0.489929 1 O py 50 0.326645 1 O g -1 16 0.303520 1 O py 33 -0.295145 1 O f -3 79 -0.280451 2 H f -3 109 -0.280451 3 H f -3 64 -0.264560 2 H py 94 -0.264560 3 H py Vector 94 Occ=0.000000D+00 E= 1.011314D+01 Symmetry=a2 MO Center= 2.6D-15, 5.4D-17, -9.9D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.039407 1 O g -4 28 0.678330 1 O d -2 41 0.438073 1 O f -2 64 -0.396500 2 H py 94 0.396500 3 H py 70 0.314699 2 H d -1 100 -0.314699 3 H d -1 18 0.312335 1 O d -2 81 -0.307253 2 H f -1 111 0.307253 3 H f -1 Vector 95 Occ=0.000000D+00 E= 1.015571D+01 Symmetry=a1 MO Center= 1.2D-15, 5.2D-17, -5.5D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.967561 1 O g 4 4 -0.748308 1 O s 58 0.484499 2 H s 88 0.484499 3 H s 14 -0.446380 1 O pz 32 0.445906 1 O d 2 45 0.389917 1 O f 2 63 -0.359595 2 H px 93 0.359595 3 H px 11 0.329242 1 O pz Vector 96 Occ=0.000000D+00 E= 1.061524D+01 Symmetry=b1 MO Center= -1.8D-14, 1.3D-16, -3.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.587047 2 H s 88 -1.587047 3 H s 12 -1.215809 1 O px 54 -0.878681 1 O g 3 63 -0.665944 2 H px 93 -0.665944 3 H px 65 -0.649683 2 H pz 95 0.649683 3 H pz 66 -0.625958 2 H px 96 -0.625958 3 H px Vector 97 Occ=0.000000D+00 E= 1.073965D+01 Symmetry=a2 MO Center= -3.8D-15, -2.4D-16, -6.9D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.083212 1 O g -2 41 0.857589 1 O f -2 28 0.662095 1 O d -2 64 -0.542920 2 H py 94 0.542920 3 H py 69 0.476290 2 H d -2 99 0.476290 3 H d -2 18 0.458409 1 O d -2 79 -0.254960 2 H f -3 109 0.254960 3 H f -3 Vector 98 Occ=0.000000D+00 E= 1.085140D+01 Symmetry=a1 MO Center= 2.5D-14, -7.9D-17, -1.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.762004 1 O s 14 1.986208 1 O pz 57 -1.866476 2 H s 87 -1.866476 3 H s 5 1.560378 1 O s 63 1.300632 2 H px 93 -1.300632 3 H px 58 -1.148495 2 H s 88 -1.148495 3 H s 3 -0.959731 1 O s Vector 99 Occ=0.000000D+00 E= 1.095943D+01 Symmetry=b2 MO Center= 5.8D-15, 5.1D-17, -1.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.304726 1 O py 48 0.944269 1 O g -3 40 0.921805 1 O f -3 29 0.884376 1 O d -1 64 -0.757288 2 H py 94 -0.757288 3 H py 19 0.548358 1 O d -1 35 -0.478028 1 O f -1 42 0.365299 1 O f -1 70 0.365122 2 H d -1 Vector 100 Occ=0.000000D+00 E= 1.096049D+01 Symmetry=b1 MO Center= -5.3D-15, 1.3D-16, -3.6D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.091383 1 O px 57 -1.467585 2 H s 87 1.467585 3 H s 58 -1.115416 2 H s 88 1.115416 3 H s 65 1.054969 2 H pz 95 -1.054969 3 H pz 39 0.998250 1 O f 3 63 0.989826 2 H px 93 0.989826 3 H px Vector 101 Occ=0.000000D+00 E= 1.112239D+01 Symmetry=b2 MO Center= -1.8D-16, 5.1D-17, -1.8D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.015357 1 O f -1 42 -0.717037 1 O f -1 40 0.560753 1 O f -3 33 -0.511528 1 O f -3 50 -0.288810 1 O g -1 48 0.264270 1 O g -3 75 0.211782 2 H d -1 105 0.211782 3 H d -1 19 0.155872 1 O d -1 74 -0.156151 2 H d -2 Vector 102 Occ=0.000000D+00 E= 1.145381D+01 Symmetry=a1 MO Center= -2.0D-14, -3.4D-17, 6.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.653104 1 O s 58 -1.632197 2 H s 88 -1.632197 3 H s 5 1.438874 1 O s 65 1.313953 2 H pz 95 1.313953 3 H pz 11 1.055560 1 O pz 63 0.936435 2 H px 93 -0.936435 3 H px 57 -0.894154 2 H s Vector 103 Occ=0.000000D+00 E= 1.156022D+01 Symmetry=b2 MO Center= 2.3D-15, 2.2D-16, -6.5D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.968751 1 O f -3 10 0.633393 1 O py 19 0.584748 1 O d -1 13 -0.566792 1 O py 40 -0.486371 1 O f -3 7 -0.371546 1 O py 35 0.344185 1 O f -1 24 -0.307867 1 O d -1 42 -0.241300 1 O f -1 80 -0.197471 2 H f -2 Vector 104 Occ=0.000000D+00 E= 1.167475D+01 Symmetry=a2 MO Center= 9.1D-16, 9.2D-17, -7.7D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.159747 1 O f -2 41 -0.863074 1 O f -2 28 -0.529668 1 O d -2 18 0.443540 1 O d -2 64 0.404001 2 H py 94 -0.404001 3 H py 74 -0.233126 2 H d -2 104 -0.233126 3 H d -2 23 -0.223911 1 O d -2 75 -0.184618 2 H d -1 Vector 105 Occ=0.000000D+00 E= 1.167911D+01 Symmetry=a1 MO Center= -6.6D-15, 6.8D-17, -6.5D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.000890 1 O f 0 5 -0.828019 1 O s 36 -0.713556 1 O f 0 51 0.659027 1 O g 0 4 -0.637691 1 O s 11 -0.597386 1 O pz 30 0.581660 1 O d 0 32 -0.583287 1 O d 2 20 -0.502267 1 O d 0 53 -0.451276 1 O g 2 Vector 106 Occ=0.000000D+00 E= 1.176647D+01 Symmetry=b1 MO Center= 1.8D-14, 7.5D-17, -2.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.311992 1 O f 1 63 -0.998387 2 H px 93 -0.998387 3 H px 37 -0.948691 1 O f 1 57 0.782498 2 H s 87 -0.782498 3 H s 31 0.717085 1 O d 1 58 0.688995 2 H s 88 -0.688995 3 H s 52 0.673103 1 O g 1 Vector 107 Occ=0.000000D+00 E= 1.284291D+01 Symmetry=a1 MO Center= -1.1D-14, -2.8D-17, -4.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.287535 1 O pz 4 1.226720 1 O s 3 1.068813 1 O s 58 -0.895828 2 H s 88 -0.895828 3 H s 22 0.828969 1 O d 2 14 -0.776614 1 O pz 45 -0.764284 1 O f 2 65 0.650694 2 H pz 95 0.650694 3 H pz Vector 108 Occ=0.000000D+00 E= 1.308944D+01 Symmetry=b1 MO Center= 2.6D-14, 2.1D-17, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.145232 1 O px 65 1.346134 2 H pz 95 -1.346134 3 H pz 52 1.222123 1 O g 1 44 1.175113 1 O f 1 57 -1.007798 2 H s 87 1.007798 3 H s 46 -0.893556 1 O f 3 76 -0.815042 2 H d 0 106 0.815042 3 H d 0 Vector 109 Occ=0.000000D+00 E= 1.350917D+01 Symmetry=b2 MO Center= 5.8D-14, 9.4D-17, -8.3D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.320740 1 O py 24 1.805181 1 O d -1 64 -1.405481 2 H py 94 -1.405481 3 H py 19 -1.179600 1 O d -1 40 0.935403 1 O f -3 48 0.877458 1 O g -3 74 0.739905 2 H d -2 104 -0.739905 3 H d -2 29 0.625235 1 O d -1 Vector 110 Occ=0.000000D+00 E= 1.386561D+01 Symmetry=a2 MO Center= -6.8D-14, -4.4D-16, -1.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.158431 1 O d -2 64 -1.379308 2 H py 94 1.379308 3 H py 18 -1.313222 1 O d -2 41 1.194422 1 O f -2 28 0.854785 1 O d -2 74 0.722485 2 H d -2 104 0.722485 3 H d -2 75 0.571808 2 H d -1 105 -0.571808 3 H d -1 Vector 111 Occ=0.000000D+00 E= 1.388861D+01 Symmetry=a1 MO Center= -2.9D-14, 2.9D-17, -9.0D-04, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.755201 1 O pz 4 2.245436 1 O s 25 2.111716 1 O d 0 63 1.493082 2 H px 93 -1.493082 3 H px 20 -1.251289 1 O d 0 30 1.017803 1 O d 0 57 -0.962698 2 H s 87 -0.962698 3 H s 5 0.873536 1 O s Vector 112 Occ=0.000000D+00 E= 1.402171D+01 Symmetry=b1 MO Center= -4.4D-15, 3.6D-16, 2.3D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.608328 1 O px 12 -1.853057 1 O px 31 1.443521 1 O d 1 21 -1.040236 1 O d 1 57 0.954034 2 H s 87 -0.954034 3 H s 44 0.925704 1 O f 1 6 -0.871117 1 O px 65 0.655151 2 H pz 95 -0.655151 3 H pz Vector 113 Occ=0.000000D+00 E= 1.565536D+01 Symmetry=a1 MO Center= 5.1D-13, 1.5D-17, 3.9D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.798388 1 O s 14 6.137705 1 O pz 5 5.799379 1 O s 57 -5.506975 2 H s 87 -5.506975 3 H s 58 -4.300685 2 H s 88 -4.300685 3 H s 3 -3.773696 1 O s 63 3.060854 2 H px 93 -3.060854 3 H px Vector 114 Occ=0.000000D+00 E= 1.600067D+01 Symmetry=b1 MO Center= -4.9D-13, 9.7D-18, 1.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.775652 1 O px 57 -4.841028 2 H s 87 4.841028 3 H s 26 -3.632266 1 O d 1 58 -3.541333 2 H s 88 3.541333 3 H s 63 2.905646 2 H px 93 2.905646 3 H px 31 -2.205726 1 O d 1 65 2.001256 2 H pz Vector 115 Occ=0.000000D+00 E= 4.244135D+01 Symmetry=a1 MO Center= 1.5D-15, 4.6D-19, -1.1D-01, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 12.822164 1 O s 1 11.820788 1 O s 4 -4.218304 1 O s 3 3.896558 1 O s 14 -2.331598 1 O pz 5 -2.152921 1 O s 57 1.515027 2 H s 87 1.515027 3 H s 58 1.389322 2 H s 88 1.389322 3 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.12341314 moments of inertia (a.u.) ------------------ 2.216407234334 0.000000000000 0.000000000000 0.000000000000 6.408279572985 0.000000000000 0.000000000000 0.000000000000 4.191872338651 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.727846 0.490914 0.490914 -0.253982 2 2 0 0 -3.289947 -3.724636 -3.724636 4.159326 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -5.615765 -2.807883 -2.807883 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.749464 -3.368493 -3.368493 1.987521 Line search: step= 1.00 grad=-1.3D-03 hess= 6.3D-04 energy= -76.383236 mode=accept new step= 1.00 predicted energy= -76.383236 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.13120645 2 H 1.0000 0.76312842 0.00000000 0.45762513 3 H 1.0000 -0.76312842 0.00000000 0.45762513 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.1307255621 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.2539817211 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f Symmetry analysis of basis -------------------------- a1 42 a2 17 b1 33 b2 23 The DFT is already converged Total DFT energy = -76.383236451071 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 NWChem DFT Gradient Module -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.247944 0.000000 0.000000 0.006517 2 H 1.442104 0.000000 0.864786 -0.002834 0.000000 -0.003259 3 H -1.442104 0.000000 0.864786 0.002834 0.000000 -0.003259 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.13 | 4.51 | ---------------------------------------- | WALL | 0.67 | 22.74 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -76.38323645 -6.8D-04 0.00423 0.00349 0.02990 0.05554 943.6 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96389 -0.00423 2 Stretch 1 3 0.96389 -0.00423 3 Bend 2 1 3 104.69229 0.00082 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f Symmetry analysis of basis -------------------------- a1 42 a2 17 b1 33 b2 23 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 Loading old vectors from job with title : Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 a1 13 b1 14 a2 15 b2 Time after variat. SCF: 1016.6 Time prior to 1st pass: 1016.9 Grid_pts file = ./H2O_VQZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 9 Max. recs in file = 5187844 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.10 26099718 Stack Space remaining (MW): 78.64 78642500 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3832419232 -8.55D+01 1.09D-04 6.56D-04 1087.5 d= 0,ls=0.0,diis 2 -76.3832584027 -1.65D-05 7.64D-05 2.96D-04 1130.6 d= 0,ls=0.0,diis 3 -76.3832624451 -4.04D-06 3.49D-05 2.54D-04 1181.1 d= 0,ls=0.0,diis 4 -76.3832830556 -2.06D-05 1.67D-06 3.07D-07 1231.6 d= 0,ls=0.0,diis 5 -76.3832830802 -2.46D-08 2.29D-07 7.11D-09 1273.0 Total DFT energy = -76.383283080187 One electron energy = -122.866815142814 Coulomb energy = 46.647919815013 Exchange-Corr. energy = -9.241488989122 Nuclear repulsion energy = 9.077101236736 Numeric. integr. density = 10.000000620511 Total iterative time = 256.4s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874457D+01 Symmetry=a1 MO Center= -1.5D-17, -4.4D-21, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001419 1 O s 3 0.040500 1 O s 4 -0.027786 1 O s Vector 2 Occ=2.000000D+00 E=-9.199594D-01 Symmetry=a1 MO Center= -8.5D-15, 6.6D-16, 6.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.473966 1 O s 2 0.293904 1 O s 3 0.249191 1 O s 5 0.195367 1 O s 57 0.085693 2 H s 87 0.085693 3 H s 14 0.070397 1 O pz 11 0.063406 1 O pz 58 0.057813 2 H s 88 0.057813 3 H s Vector 3 Occ=2.000000D+00 E=-4.728339D-01 Symmetry=b1 MO Center= 7.7D-15, -2.0D-16, 8.0D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.293016 1 O px 9 0.264275 1 O px 58 0.168214 2 H s 88 -0.168214 3 H s 6 0.150829 1 O px 57 0.145891 2 H s 87 -0.145891 3 H s 15 0.115257 1 O px 56 0.056272 2 H s 86 -0.056272 3 H s Vector 4 Occ=2.000000D+00 E=-3.354927D-01 Symmetry=a1 MO Center= 2.1D-15, 3.9D-16, -2.0D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.336671 1 O pz 11 0.283982 1 O pz 17 0.252057 1 O pz 4 -0.195096 1 O s 8 0.161067 1 O pz 5 -0.141975 1 O s 2 -0.121682 1 O s 3 -0.108456 1 O s 57 0.088308 2 H s 87 0.088308 3 H s Vector 5 Occ=2.000000D+00 E=-2.566104D-01 Symmetry=b2 MO Center= -1.1D-15, 1.9D-16, -9.6D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.380815 1 O py 10 0.328965 1 O py 16 0.310175 1 O py 7 0.184827 1 O py 67 0.031873 2 H py 97 0.031873 3 H py Vector 6 Occ=0.000000D+00 E=-6.271528D-03 Symmetry=a1 MO Center= -2.4D-15, -1.1D-15, 6.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.291702 1 O s 59 -0.785980 2 H s 89 -0.785980 3 H s 17 0.340243 1 O pz 58 -0.296210 2 H s 88 -0.296210 3 H s 14 0.215906 1 O pz 3 0.122637 1 O s 2 0.118981 1 O s 4 0.100257 1 O s Vector 7 Occ=0.000000D+00 E= 6.375631D-02 Symmetry=b1 MO Center= 4.2D-15, -3.5D-17, 6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.635440 2 H s 89 -1.635440 3 H s 15 -0.825920 1 O px 58 0.388080 2 H s 88 -0.388080 3 H s 12 -0.285436 1 O px 9 -0.167397 1 O px 66 -0.123010 2 H px 96 -0.123010 3 H px 6 -0.097548 1 O px Vector 8 Occ=0.000000D+00 E= 2.683704D-01 Symmetry=b1 MO Center= 1.6D-15, -3.0D-30, -1.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.115670 2 H s 88 -2.115670 3 H s 15 -1.292720 1 O px 59 -0.976255 2 H s 89 0.976255 3 H s 12 -0.721758 1 O px 31 0.334451 1 O d 1 57 0.253098 2 H s 87 -0.253098 3 H s 63 -0.196014 2 H px Vector 9 Occ=0.000000D+00 E= 3.027093D-01 Symmetry=a1 MO Center= -1.0D-15, -1.9D-16, 6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.039805 2 H s 88 2.039805 3 H s 5 -1.306069 1 O s 4 -0.794125 1 O s 59 -0.797218 2 H s 89 -0.797218 3 H s 17 -0.713857 1 O pz 14 -0.470354 1 O pz 68 -0.206726 2 H pz 98 -0.206726 3 H pz Vector 10 Occ=0.000000D+00 E= 3.117363D-01 Symmetry=a1 MO Center= 7.3D-14, 9.6D-16, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.759558 1 O s 58 -3.622090 2 H s 88 -3.622090 3 H s 17 3.022416 1 O pz 66 1.197527 2 H px 96 -1.197527 3 H px 68 0.969792 2 H pz 98 0.969792 3 H pz 4 0.944723 1 O s 14 0.499601 1 O pz Vector 11 Occ=0.000000D+00 E= 3.885548D-01 Symmetry=b2 MO Center= 6.5D-18, -2.1D-16, -4.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.169621 1 O py 13 -0.715581 1 O py 10 -0.170522 1 O py 7 -0.155765 1 O py 29 0.075314 1 O d -1 67 0.062507 2 H py 97 0.062507 3 H py 64 -0.035609 2 H py 94 -0.035609 3 H py 74 0.025320 2 H d -2 Vector 12 Occ=0.000000D+00 E= 4.312482D-01 Symmetry=a1 MO Center= -4.3D-16, 5.3D-16, 9.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.833027 1 O pz 58 -1.545655 2 H s 88 -1.545655 3 H s 5 1.393515 1 O s 66 0.796888 2 H px 96 -0.796888 3 H px 68 -0.728776 2 H pz 98 -0.728776 3 H pz 14 0.502751 1 O pz 30 0.437968 1 O d 0 Vector 13 Occ=0.000000D+00 E= 4.378989D-01 Symmetry=b1 MO Center= -6.0D-14, 1.5D-28, -2.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.880149 1 O px 58 -3.021008 2 H s 88 3.021008 3 H s 59 -2.011900 2 H s 89 2.011900 3 H s 66 1.267593 2 H px 96 1.267593 3 H px 68 0.946400 2 H pz 98 -0.946400 3 H pz 31 -0.856566 1 O d 1 Vector 14 Occ=0.000000D+00 E= 4.784107D-01 Symmetry=a2 MO Center= 1.2D-15, 1.8D-16, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.030763 2 H py 97 -1.030763 3 H py 28 -0.174436 1 O d -2 64 -0.093979 2 H py 94 0.093979 3 H py 75 -0.081405 2 H d -1 105 0.081405 3 H d -1 74 -0.071393 2 H d -2 104 -0.071393 3 H d -2 41 -0.062169 1 O f -2 Vector 15 Occ=0.000000D+00 E= 5.400593D-01 Symmetry=b2 MO Center= 3.2D-16, -9.0D-16, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.514579 1 O py 67 -1.229351 2 H py 97 -1.229351 3 H py 13 0.221568 1 O py 29 0.152779 1 O d -1 74 0.131138 2 H d -2 104 -0.131138 3 H d -2 64 0.106436 2 H py 94 0.106436 3 H py 40 0.056138 1 O f -3 Vector 16 Occ=0.000000D+00 E= 6.429433D-01 Symmetry=a1 MO Center= -3.0D-14, -4.9D-16, -7.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.533293 1 O s 58 -3.463562 2 H s 88 -3.463562 3 H s 17 2.129579 1 O pz 14 1.268012 1 O pz 4 -1.183428 1 O s 66 0.921742 2 H px 96 -0.921742 3 H px 59 -0.615709 2 H s 89 -0.615709 3 H s Vector 17 Occ=0.000000D+00 E= 7.453012D-01 Symmetry=b1 MO Center= 1.4D-14, -3.0D-17, 3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.352297 1 O px 68 1.400525 2 H pz 98 -1.400525 3 H pz 58 -1.327513 2 H s 88 1.327513 3 H s 66 -0.872841 2 H px 96 -0.872841 3 H px 12 0.511236 1 O px 63 0.188122 2 H px 93 0.188122 3 H px Vector 18 Occ=0.000000D+00 E= 8.890900D-01 Symmetry=a1 MO Center= -1.4D-13, -6.8D-18, 4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.198852 1 O s 58 -4.406048 2 H s 88 -4.406048 3 H s 4 2.466194 1 O s 66 2.327955 2 H px 96 -2.327955 3 H px 68 1.947929 2 H pz 98 1.947929 3 H pz 14 1.678539 1 O pz 17 1.464359 1 O pz Vector 19 Occ=0.000000D+00 E= 9.232306D-01 Symmetry=b1 MO Center= 1.3D-13, -1.5D-29, 5.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.371957 2 H s 88 -2.371957 3 H s 66 -2.123929 2 H px 96 -2.123929 3 H px 68 -1.505112 2 H pz 98 1.505112 3 H pz 15 -1.306884 1 O px 59 1.306185 2 H s 89 -1.306185 3 H s 12 -1.236463 1 O px Vector 20 Occ=0.000000D+00 E= 1.132657D+00 Symmetry=b1 MO Center= 7.3D-14, -3.9D-16, -8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 8.347764 2 H s 88 -8.347764 3 H s 15 -4.006146 1 O px 12 -3.980285 1 O px 66 -2.968910 2 H px 96 -2.968910 3 H px 31 2.030604 1 O d 1 68 -1.996919 2 H pz 98 1.996919 3 H pz 63 -0.769576 2 H px Vector 21 Occ=0.000000D+00 E= 1.171434D+00 Symmetry=a1 MO Center= -2.6D-13, 8.9D-17, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.289353 1 O s 58 -7.467284 2 H s 88 -7.467284 3 H s 4 3.391200 1 O s 17 2.551735 1 O pz 14 2.314504 1 O pz 68 1.883436 2 H pz 98 1.883436 3 H pz 66 1.667148 2 H px 96 -1.667148 3 H px Vector 22 Occ=0.000000D+00 E= 1.220870D+00 Symmetry=b2 MO Center= 9.7D-13, -3.3D-16, -4.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.531388 1 O d -1 16 1.175146 1 O py 67 -1.099820 2 H py 97 -1.099820 3 H py 13 0.527917 1 O py 75 0.224783 2 H d -1 105 0.224783 3 H d -1 74 0.126853 2 H d -2 104 -0.126853 3 H d -2 40 0.121759 1 O f -3 Vector 23 Occ=0.000000D+00 E= 1.223014D+00 Symmetry=a2 MO Center= -9.9D-13, 3.1D-16, -2.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.797006 1 O d -2 67 -1.037127 2 H py 97 1.037127 3 H py 74 0.276147 2 H d -2 104 0.276147 3 H d -2 41 0.233655 1 O f -2 75 0.158804 2 H d -1 105 -0.158804 3 H d -1 64 -0.108594 2 H py 94 0.108594 3 H py Vector 24 Occ=0.000000D+00 E= 1.313860D+00 Symmetry=a1 MO Center= -1.1D-15, -1.4D-16, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.285367 1 O s 58 -3.040096 2 H s 88 -3.040096 3 H s 17 2.354568 1 O pz 30 2.162668 1 O d 0 14 1.431890 1 O pz 66 1.293659 2 H px 96 -1.293659 3 H px 4 0.572880 1 O s 68 -0.523723 2 H pz Vector 25 Occ=0.000000D+00 E= 1.375922D+00 Symmetry=a1 MO Center= 2.0D-13, 2.8D-17, -9.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.999655 1 O s 58 -2.774870 2 H s 88 -2.774870 3 H s 17 2.098975 1 O pz 32 1.585011 1 O d 2 57 -0.989242 2 H s 66 0.990772 2 H px 87 -0.989242 3 H s 96 -0.990772 3 H px 68 0.807888 2 H pz Vector 26 Occ=0.000000D+00 E= 1.592079D+00 Symmetry=b1 MO Center= 1.4D-14, -8.0D-17, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -2.029407 1 O d 1 15 1.911045 1 O px 57 -1.533392 2 H s 87 1.533392 3 H s 59 -0.925905 2 H s 89 0.925905 3 H s 58 -0.503825 2 H s 88 0.503825 3 H s 66 0.320810 2 H px 96 0.320810 3 H px Vector 27 Occ=0.000000D+00 E= 1.786558D+00 Symmetry=b2 MO Center= -2.4D-14, -7.1D-16, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.913911 1 O d -1 74 0.645159 2 H d -2 104 -0.645159 3 H d -2 67 -0.506923 2 H py 97 -0.506923 3 H py 75 -0.444325 2 H d -1 105 -0.444325 3 H d -1 13 0.419035 1 O py 16 0.415799 1 O py 64 0.103027 2 H py Vector 28 Occ=0.000000D+00 E= 1.902432D+00 Symmetry=a1 MO Center= -1.5D-14, 3.2D-16, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.037993 1 O s 58 -2.325369 2 H s 88 -2.325369 3 H s 4 1.362424 1 O s 30 -0.882881 1 O d 0 66 0.840433 2 H px 96 -0.840433 3 H px 17 0.723299 1 O pz 77 0.682645 2 H d 1 107 -0.682645 3 H d 1 Vector 29 Occ=0.000000D+00 E= 1.996688D+00 Symmetry=a2 MO Center= 9.2D-17, 6.4D-16, 5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.790518 2 H py 94 -0.790518 3 H py 67 -0.771211 2 H py 97 0.771211 3 H py 75 0.525702 2 H d -1 105 -0.525702 3 H d -1 28 0.280355 1 O d -2 41 0.192515 1 O f -2 23 0.138741 1 O d -2 61 -0.091911 2 H py Vector 30 Occ=0.000000D+00 E= 2.064889D+00 Symmetry=b2 MO Center= 7.8D-15, 1.8D-16, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.111493 1 O py 10 -0.783635 1 O py 64 0.739581 2 H py 94 0.739581 3 H py 67 -0.528971 2 H py 97 -0.528971 3 H py 29 -0.284457 1 O d -1 16 -0.186161 1 O py 7 -0.171417 1 O py 75 0.147311 2 H d -1 Vector 31 Occ=0.000000D+00 E= 2.102425D+00 Symmetry=b1 MO Center= 4.6D-14, -1.6D-15, 4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.248573 1 O px 58 -1.172204 2 H s 88 1.172204 3 H s 76 -1.048471 2 H d 0 106 1.048471 3 H d 0 68 0.912705 2 H pz 98 -0.912705 3 H pz 31 0.704748 1 O d 1 15 0.596219 1 O px 57 0.469382 2 H s Vector 32 Occ=0.000000D+00 E= 2.213615D+00 Symmetry=b1 MO Center= -5.1D-12, 4.3D-16, 2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.430984 1 O px 66 -1.164656 2 H px 96 -1.164656 3 H px 31 -1.074950 1 O d 1 63 0.878241 2 H px 93 0.878241 3 H px 68 0.839422 2 H pz 98 -0.839422 3 H pz 57 -0.719125 2 H s 87 0.719125 3 H s Vector 33 Occ=0.000000D+00 E= 2.214144D+00 Symmetry=a1 MO Center= 5.2D-12, -2.5D-15, 5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.582050 1 O s 68 1.195776 2 H pz 98 1.195776 3 H pz 58 -0.733697 2 H s 88 -0.733697 3 H s 77 0.667790 2 H d 1 107 -0.667790 3 H d 1 5 0.661099 1 O s 76 -0.662361 2 H d 0 106 -0.662361 3 H d 0 Vector 34 Occ=0.000000D+00 E= 2.242129D+00 Symmetry=b2 MO Center= 4.3D-14, 1.9D-15, 3.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.145868 1 O py 67 -1.100167 2 H py 97 -1.100167 3 H py 74 0.692065 2 H d -2 104 -0.692065 3 H d -2 75 0.686075 2 H d -1 105 0.686075 3 H d -1 29 0.655629 1 O d -1 10 0.507514 1 O py 64 0.371712 2 H py Vector 35 Occ=0.000000D+00 E= 2.307900D+00 Symmetry=a2 MO Center= 2.1D-15, 1.4D-16, 3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.759200 2 H d -2 104 0.759200 3 H d -2 64 0.525832 2 H py 94 -0.525832 3 H py 67 -0.489654 2 H py 97 0.489654 3 H py 75 -0.383002 2 H d -1 105 0.383002 3 H d -1 28 -0.326109 1 O d -2 41 0.185914 1 O f -2 Vector 36 Occ=0.000000D+00 E= 2.347726D+00 Symmetry=b1 MO Center= -1.3D-12, -1.1D-15, 5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 3.083741 2 H s 88 -3.083741 3 H s 66 -2.021945 2 H px 96 -2.021945 3 H px 68 -1.827808 2 H pz 98 1.827808 3 H pz 12 -1.461045 1 O px 15 -1.296634 1 O px 77 -0.872088 2 H d 1 107 -0.872088 3 H d 1 Vector 37 Occ=0.000000D+00 E= 2.380603D+00 Symmetry=a1 MO Center= 1.2D-12, 1.3D-16, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.759897 1 O s 58 -3.909211 2 H s 88 -3.909211 3 H s 4 3.815636 1 O s 66 2.410983 2 H px 96 -2.410983 3 H px 14 2.366347 1 O pz 68 1.457850 2 H pz 98 1.457850 3 H pz 17 1.084982 1 O pz Vector 38 Occ=0.000000D+00 E= 2.491723D+00 Symmetry=a1 MO Center= -2.4D-14, 1.6D-16, -1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.282923 1 O s 58 -4.438820 2 H s 88 -4.438820 3 H s 32 2.468359 1 O d 2 14 2.229455 1 O pz 4 1.783980 1 O s 68 1.618887 2 H pz 98 1.618887 3 H pz 30 -1.526467 1 O d 0 65 1.243266 2 H pz Vector 39 Occ=0.000000D+00 E= 2.539355D+00 Symmetry=a2 MO Center= 1.3D-13, 1.2D-16, 3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.193322 1 O d -2 75 1.135242 2 H d -1 105 -1.135242 3 H d -1 74 1.082467 2 H d -2 104 1.082467 3 H d -2 67 -1.039802 2 H py 97 1.039802 3 H py 64 -0.713438 2 H py 94 0.713438 3 H py 41 0.408861 1 O f -2 Vector 40 Occ=0.000000D+00 E= 2.673474D+00 Symmetry=b2 MO Center= -1.2D-13, -8.1D-17, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.894659 1 O py 29 1.405177 1 O d -1 74 1.010436 2 H d -2 104 -1.010436 3 H d -2 64 -0.740535 2 H py 94 -0.740535 3 H py 10 -0.708388 1 O py 67 -0.711592 2 H py 75 0.711366 2 H d -1 97 -0.711592 3 H py Vector 41 Occ=0.000000D+00 E= 2.795352D+00 Symmetry=b1 MO Center= 8.6D-14, 3.3D-16, 2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 5.516472 2 H s 88 -5.516472 3 H s 12 -4.038935 1 O px 66 -2.617614 2 H px 96 -2.617614 3 H px 31 2.254142 1 O d 1 15 -1.822885 1 O px 63 -1.108747 2 H px 93 -1.108747 3 H px 78 1.037826 2 H d 2 Vector 42 Occ=0.000000D+00 E= 2.940287D+00 Symmetry=b1 MO Center= 1.1D-14, 5.9D-16, 2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -6.564089 2 H s 88 6.564089 3 H s 12 6.234468 1 O px 15 2.746295 1 O px 31 -2.341815 1 O d 1 66 2.139587 2 H px 96 2.139587 3 H px 68 2.040838 2 H pz 98 -2.040838 3 H pz 63 1.714031 2 H px Vector 43 Occ=0.000000D+00 E= 2.965695D+00 Symmetry=a1 MO Center= -1.4D-14, -3.5D-17, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.768343 1 O s 14 4.437767 1 O pz 58 -3.074415 2 H s 88 -3.074415 3 H s 30 2.117927 1 O d 0 17 1.654079 1 O pz 63 1.347413 2 H px 93 -1.347413 3 H px 66 1.295523 2 H px 96 -1.295523 3 H px Vector 44 Occ=0.000000D+00 E= 3.062834D+00 Symmetry=a1 MO Center= 4.0D-14, 1.9D-17, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.680044 1 O s 4 6.610833 1 O s 58 -6.041994 2 H s 88 -6.041994 3 H s 14 4.205775 1 O pz 17 2.005942 1 O pz 66 1.974493 2 H px 96 -1.974493 3 H px 57 -1.681352 2 H s 63 1.674206 2 H px Vector 45 Occ=0.000000D+00 E= 3.228728D+00 Symmetry=b1 MO Center= -3.9D-14, 5.2D-17, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.094006 1 O px 31 -1.005335 1 O d 1 57 -0.995843 2 H s 87 0.995843 3 H s 78 0.896409 2 H d 2 108 -0.896409 3 H d 2 58 -0.873382 2 H s 88 0.873382 3 H s 9 -0.748033 1 O px 15 0.667956 1 O px Vector 46 Occ=0.000000D+00 E= 3.398239D+00 Symmetry=a1 MO Center= 2.4D-14, 1.2D-16, 7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.204030 1 O s 5 5.057334 1 O s 58 -4.971657 2 H s 88 -4.971657 3 H s 14 2.489564 1 O pz 3 -2.394051 1 O s 66 1.615057 2 H px 96 -1.615057 3 H px 68 1.377581 2 H pz 98 1.377581 3 H pz Vector 47 Occ=0.000000D+00 E= 3.557390D+00 Symmetry=b2 MO Center= -1.2D-14, -3.6D-17, -1.1D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.870140 1 O f -3 42 -0.723681 1 O f -1 24 -0.478518 1 O d -1 75 0.414847 2 H d -1 105 0.414847 3 H d -1 29 0.357946 1 O d -1 13 0.318827 1 O py 16 0.275444 1 O py 67 -0.274919 2 H py 97 -0.274919 3 H py Vector 48 Occ=0.000000D+00 E= 3.671898D+00 Symmetry=a2 MO Center= -3.5D-14, -2.4D-16, -1.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.729067 1 O d -2 41 1.110536 1 O f -2 23 -0.862837 1 O d -2 64 -0.657546 2 H py 94 0.657546 3 H py 67 -0.537963 2 H py 97 0.537963 3 H py 74 0.296999 2 H d -2 104 0.296999 3 H d -2 75 0.294199 2 H d -1 Vector 49 Occ=0.000000D+00 E= 3.745402D+00 Symmetry=b2 MO Center= 1.2D-14, -3.8D-16, -2.2D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.793555 1 O d -1 13 1.484288 1 O py 42 0.998070 1 O f -1 24 -0.814455 1 O d -1 67 -0.686907 2 H py 74 0.689991 2 H d -2 97 -0.686907 3 H py 104 -0.689991 3 H d -2 64 -0.668984 2 H py 94 -0.668984 3 H py Vector 50 Occ=0.000000D+00 E= 3.768404D+00 Symmetry=a1 MO Center= -3.1D-14, 2.9D-16, -1.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.010647 1 O d 0 14 1.538443 1 O pz 43 1.134301 1 O f 0 4 1.033062 1 O s 63 0.941898 2 H px 93 -0.941898 3 H px 58 -0.792593 2 H s 88 -0.792593 3 H s 32 -0.695764 1 O d 2 17 0.664925 1 O pz Vector 51 Occ=0.000000D+00 E= 3.999579D+00 Symmetry=b1 MO Center= 5.7D-14, 7.5D-17, -3.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.520160 1 O px 57 -2.645661 2 H s 87 2.645661 3 H s 31 -2.397023 1 O d 1 46 -1.306607 1 O f 3 9 -1.170660 1 O px 15 1.006733 1 O px 66 -0.866881 2 H px 96 -0.866881 3 H px 78 0.747183 2 H d 2 Vector 52 Occ=0.000000D+00 E= 4.024062D+00 Symmetry=a1 MO Center= -6.3D-14, 1.3D-16, -6.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.193262 1 O s 4 -1.795763 1 O s 32 1.514265 1 O d 2 57 -1.083807 2 H s 87 -1.083807 3 H s 27 -0.928518 1 O d 2 45 0.841356 1 O f 2 17 0.822201 1 O pz 3 -0.666484 1 O s 77 -0.656909 2 H d 1 Vector 53 Occ=0.000000D+00 E= 4.211807D+00 Symmetry=a1 MO Center= 6.2D-14, 2.1D-16, 2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.914066 1 O pz 4 1.958119 1 O s 30 1.508761 1 O d 0 63 1.350168 2 H px 93 -1.350168 3 H px 3 -1.272692 1 O s 57 -1.121697 2 H s 87 -1.121697 3 H s 76 0.774399 2 H d 0 106 0.774399 3 H d 0 Vector 54 Occ=0.000000D+00 E= 4.277041D+00 Symmetry=b2 MO Center= 1.5D-13, 1.9D-16, 5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.908442 1 O py 40 1.416448 1 O f -3 64 -1.372136 2 H py 94 -1.372136 3 H py 29 1.208672 1 O d -1 74 1.021847 2 H d -2 104 -1.021847 3 H d -2 75 0.829522 2 H d -1 105 0.829522 3 H d -1 24 0.783418 1 O d -1 Vector 55 Occ=0.000000D+00 E= 4.359737D+00 Symmetry=b1 MO Center= -4.5D-14, -1.1D-16, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.386478 1 O px 44 1.995559 1 O f 1 65 1.649752 2 H pz 95 -1.649752 3 H pz 31 1.477933 1 O d 1 58 -1.225713 2 H s 88 1.225713 3 H s 76 -1.168077 2 H d 0 106 1.168077 3 H d 0 26 -0.814736 1 O d 1 Vector 56 Occ=0.000000D+00 E= 4.448415D+00 Symmetry=a2 MO Center= -1.5D-13, -1.9D-17, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.747182 1 O f -2 28 1.699711 1 O d -2 64 -1.427848 2 H py 94 1.427848 3 H py 74 1.020993 2 H d -2 104 1.020993 3 H d -2 23 0.820986 1 O d -2 75 0.812765 2 H d -1 105 -0.812765 3 H d -1 67 -0.595069 2 H py Vector 57 Occ=0.000000D+00 E= 4.852836D+00 Symmetry=b1 MO Center= -2.7D-14, 1.8D-16, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.509662 1 O px 58 -3.778904 2 H s 88 3.778904 3 H s 63 2.409608 2 H px 93 2.409608 3 H px 57 -2.049573 2 H s 87 2.049573 3 H s 31 -1.891862 1 O d 1 26 -1.748694 1 O d 1 44 -1.437867 1 O f 1 Vector 58 Occ=0.000000D+00 E= 4.914351D+00 Symmetry=a1 MO Center= -7.4D-15, 6.8D-17, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.473624 1 O s 5 5.271803 1 O s 58 -4.199689 2 H s 88 -4.199689 3 H s 14 3.690179 1 O pz 3 -2.821274 1 O s 57 -2.555505 2 H s 87 -2.555505 3 H s 65 2.258105 2 H pz 95 2.258105 3 H pz Vector 59 Occ=0.000000D+00 E= 5.584906D+00 Symmetry=b2 MO Center= -3.8D-14, -7.5D-17, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.475591 2 H f -3 109 0.475591 3 H f -3 13 -0.411483 1 O py 80 -0.413131 2 H f -2 110 0.413131 3 H f -2 42 -0.346856 1 O f -1 64 0.295069 2 H py 94 0.295069 3 H py 81 0.275725 2 H f -1 111 0.275725 3 H f -1 Vector 60 Occ=0.000000D+00 E= 5.690723D+00 Symmetry=a1 MO Center= -5.5D-14, 9.3D-18, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.786339 1 O s 5 2.466534 1 O s 58 -1.850262 2 H s 88 -1.850262 3 H s 14 1.749645 1 O pz 3 -1.379623 1 O s 57 -1.205862 2 H s 87 -1.205862 3 H s 32 0.990990 1 O d 2 65 0.909376 2 H pz Vector 61 Occ=0.000000D+00 E= 5.850886D+00 Symmetry=a2 MO Center= 2.9D-14, 8.7D-16, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.587313 2 H f -1 111 -0.587313 3 H f -1 41 0.496813 1 O f -2 28 0.364597 1 O d -2 80 -0.366132 2 H f -2 110 -0.366132 3 H f -2 64 -0.337063 2 H py 94 0.337063 3 H py 74 0.191222 2 H d -2 104 0.191222 3 H d -2 Vector 62 Occ=0.000000D+00 E= 5.925112D+00 Symmetry=b1 MO Center= 4.8D-14, -5.8D-16, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.070623 1 O px 57 -0.584239 2 H s 87 0.584239 3 H s 31 -0.479232 1 O d 1 84 0.424247 2 H f 2 114 -0.424247 3 H f 2 63 0.392861 2 H px 93 0.392861 3 H px 85 0.362014 2 H f 3 115 0.362014 3 H f 3 Vector 63 Occ=0.000000D+00 E= 6.262405D+00 Symmetry=a2 MO Center= 2.8D-17, -5.4D-17, 4.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.543385 2 H f -3 109 -0.543385 3 H f -3 81 -0.306528 2 H f -1 111 0.306528 3 H f -1 80 -0.288606 2 H f -2 110 -0.288606 3 H f -2 28 0.188631 1 O d -2 69 -0.181287 2 H d -2 99 -0.181287 3 H d -2 64 -0.154881 2 H py Vector 64 Occ=0.000000D+00 E= 6.335522D+00 Symmetry=a1 MO Center= -2.0D-14, 3.5D-17, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.249668 1 O s 30 -1.134580 1 O d 0 43 -1.002248 1 O f 0 5 0.838547 1 O s 65 0.714381 2 H pz 95 0.714381 3 H pz 82 -0.617570 2 H f 0 112 -0.617570 3 H f 0 32 0.596345 1 O d 2 57 -0.502417 2 H s Vector 65 Occ=0.000000D+00 E= 6.589934D+00 Symmetry=b1 MO Center= 1.1D-14, 1.4D-17, 3.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.014795 2 H s 88 -1.014795 3 H s 12 -0.886933 1 O px 31 0.842507 1 O d 1 15 -0.632676 1 O px 63 -0.605313 2 H px 93 -0.605313 3 H px 85 -0.517068 2 H f 3 115 -0.517068 3 H f 3 46 -0.489864 1 O f 3 Vector 66 Occ=0.000000D+00 E= 6.766685D+00 Symmetry=b1 MO Center= 3.7D-14, -7.8D-18, 3.4D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.676049 1 O d 1 44 0.628908 1 O f 1 68 0.604024 2 H pz 98 -0.604024 3 H pz 83 -0.593843 2 H f 1 113 -0.593843 3 H f 1 62 0.520647 2 H pz 92 -0.520647 3 H pz 57 0.490193 2 H s 87 -0.490193 3 H s Vector 67 Occ=0.000000D+00 E= 6.844867D+00 Symmetry=b2 MO Center= 5.9D-14, -7.2D-18, 3.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.193059 1 O py 40 0.760140 1 O f -3 81 -0.560549 2 H f -1 111 -0.560549 3 H f -1 61 -0.555131 2 H py 91 -0.555131 3 H py 75 0.493822 2 H d -1 105 0.493822 3 H d -1 67 -0.483693 2 H py 97 -0.483693 3 H py Vector 68 Occ=0.000000D+00 E= 6.913388D+00 Symmetry=b2 MO Center= 5.1D-14, 9.1D-19, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.772715 1 O py 42 0.716943 1 O f -1 29 0.571353 1 O d -1 81 0.560132 2 H f -1 111 0.560132 3 H f -1 79 -0.549440 2 H f -3 109 -0.549440 3 H f -3 74 0.496474 2 H d -2 104 -0.496474 3 H d -2 24 0.480116 1 O d -1 Vector 69 Occ=0.000000D+00 E= 6.977744D+00 Symmetry=a2 MO Center= -8.8D-14, -3.5D-16, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.778182 2 H py 91 0.778182 3 H py 23 0.724943 1 O d -2 67 -0.577989 2 H py 97 0.577989 3 H py 80 -0.532196 2 H f -2 110 -0.532196 3 H f -2 41 0.478934 1 O f -2 74 0.452599 2 H d -2 104 0.452599 3 H d -2 Vector 70 Occ=0.000000D+00 E= 7.033584D+00 Symmetry=a1 MO Center= 2.6D-14, 9.3D-18, 4.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.311470 1 O s 5 0.877883 1 O s 63 -0.634881 2 H px 93 0.634881 3 H px 60 0.629145 2 H px 90 -0.629145 3 H px 66 0.548045 2 H px 96 -0.548045 3 H px 4 -0.504610 1 O s 85 -0.425423 2 H f 3 Vector 71 Occ=0.000000D+00 E= 7.115653D+00 Symmetry=b1 MO Center= 4.2D-13, -2.5D-17, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.399388 1 O px 57 -0.873568 2 H s 87 0.873568 3 H s 9 -0.866443 1 O px 76 -0.867568 2 H d 0 106 0.867568 3 H d 0 82 0.706636 2 H f 0 112 -0.706636 3 H f 0 44 0.699437 1 O f 1 46 -0.679107 1 O f 3 Vector 72 Occ=0.000000D+00 E= 7.145568D+00 Symmetry=a1 MO Center= -4.7D-13, -3.9D-17, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.844087 1 O s 14 1.834124 1 O pz 58 -1.152122 2 H s 88 -1.152122 3 H s 4 1.005923 1 O s 3 -0.822704 1 O s 25 0.744795 1 O d 0 62 -0.686185 2 H pz 92 -0.686185 3 H pz 83 0.645771 2 H f 1 Vector 73 Occ=0.000000D+00 E= 7.552960D+00 Symmetry=b1 MO Center= 1.4D-13, -1.1D-17, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.913226 2 H s 88 -0.913226 3 H s 57 0.877654 2 H s 87 -0.877654 3 H s 31 0.833994 1 O d 1 66 -0.804677 2 H px 96 -0.804677 3 H px 65 0.710084 2 H pz 95 -0.710084 3 H pz 15 -0.639012 1 O px Vector 74 Occ=0.000000D+00 E= 7.563309D+00 Symmetry=b2 MO Center= -8.9D-16, 2.4D-17, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.352269 1 O py 75 0.789633 2 H d -1 105 0.789633 3 H d -1 70 -0.756940 2 H d -1 100 -0.756940 3 H d -1 64 -0.505463 2 H py 94 -0.505463 3 H py 29 0.451908 1 O d -1 74 0.423301 2 H d -2 104 -0.423301 3 H d -2 Vector 75 Occ=0.000000D+00 E= 7.633904D+00 Symmetry=b2 MO Center= 5.9D-14, -7.2D-17, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.595036 1 O py 74 0.970245 2 H d -2 104 -0.970245 3 H d -2 29 0.877043 1 O d -1 64 -0.736684 2 H py 69 -0.737404 2 H d -2 94 -0.736684 3 H py 99 0.737404 3 H d -2 67 -0.443503 2 H py 97 -0.443503 3 H py Vector 76 Occ=0.000000D+00 E= 7.666607D+00 Symmetry=a1 MO Center= -1.0D-13, 2.4D-16, 4.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.239604 1 O s 4 0.886428 1 O s 58 -0.857990 2 H s 88 -0.857990 3 H s 65 0.623086 2 H pz 95 0.623086 3 H pz 25 -0.527123 1 O d 0 30 -0.525462 1 O d 0 72 -0.489584 2 H d 1 102 0.489584 3 H d 1 Vector 77 Occ=0.000000D+00 E= 7.709857D+00 Symmetry=a2 MO Center= -1.2D-13, -3.3D-16, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.164411 1 O d -2 74 0.960654 2 H d -2 104 0.960654 3 H d -2 64 -0.939244 2 H py 94 0.939244 3 H py 75 0.823539 2 H d -1 105 -0.823539 3 H d -1 23 0.552858 1 O d -2 67 -0.526664 2 H py 97 0.526664 3 H py Vector 78 Occ=0.000000D+00 E= 7.810994D+00 Symmetry=b1 MO Center= 4.6D-12, 3.6D-16, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.991250 1 O px 58 -1.896152 2 H s 88 1.896152 3 H s 66 1.094338 2 H px 96 1.094338 3 H px 57 -0.872297 2 H s 87 0.872297 3 H s 15 0.783815 1 O px 68 0.630491 2 H pz 98 -0.630491 3 H pz Vector 79 Occ=0.000000D+00 E= 7.816908D+00 Symmetry=a1 MO Center= -4.6D-12, 7.1D-17, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.566710 1 O s 5 3.293719 1 O s 3 -1.952721 1 O s 58 -1.711858 2 H s 88 -1.711858 3 H s 14 1.662672 1 O pz 57 -1.614952 2 H s 87 -1.614952 3 H s 32 1.230313 1 O d 2 68 0.811120 2 H pz Vector 80 Occ=0.000000D+00 E= 7.892727D+00 Symmetry=a2 MO Center= 5.7D-14, 4.0D-16, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.668584 2 H d -1 100 -0.668584 3 H d -1 69 -0.517024 2 H d -2 99 -0.517024 3 H d -2 74 0.501013 2 H d -2 104 0.501013 3 H d -2 75 -0.388695 2 H d -1 105 0.388695 3 H d -1 79 -0.297834 2 H f -3 109 0.297834 3 H f -3 Vector 81 Occ=0.000000D+00 E= 7.941331D+00 Symmetry=a1 MO Center= -6.5D-14, -7.1D-17, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.542315 1 O pz 4 1.709408 1 O s 30 1.398800 1 O d 0 76 1.157638 2 H d 0 106 1.157638 3 H d 0 63 1.037091 2 H px 93 -1.037091 3 H px 5 0.950409 1 O s 65 -0.744747 2 H pz 95 -0.744747 3 H pz Vector 82 Occ=0.000000D+00 E= 8.141725D+00 Symmetry=b1 MO Center= 3.2D-14, 4.5D-17, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.001014 2 H s 88 -1.001014 3 H s 77 -0.891463 2 H d 1 107 -0.891463 3 H d 1 63 -0.814942 2 H px 93 -0.814942 3 H px 9 -0.761298 1 O px 68 -0.741608 2 H pz 98 0.741608 3 H pz 15 -0.675763 1 O px Vector 83 Occ=0.000000D+00 E= 8.287105D+00 Symmetry=b2 MO Center= -5.9D-15, 2.8D-17, 2.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.866343 1 O py 64 -1.982393 2 H py 94 -1.982393 3 H py 29 1.101745 1 O d -1 61 1.053049 2 H py 91 1.053049 3 H py 40 0.913068 1 O f -3 74 0.878315 2 H d -2 104 -0.878315 3 H d -2 24 0.758695 1 O d -1 Vector 84 Occ=0.000000D+00 E= 8.373295D+00 Symmetry=a1 MO Center= -8.5D-14, -2.9D-17, 3.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.002886 1 O s 58 -2.611893 2 H s 88 -2.611893 3 H s 5 2.402999 1 O s 77 1.172901 2 H d 1 107 -1.172901 3 H d 1 66 1.126460 2 H px 96 -1.126460 3 H px 3 1.082591 1 O s 11 0.913418 1 O pz Vector 85 Occ=0.000000D+00 E= 8.377739D+00 Symmetry=a2 MO Center= 8.7D-15, 1.5D-17, 2.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.790256 2 H py 94 -1.790256 3 H py 28 -1.245589 1 O d -2 41 -1.178826 1 O f -2 23 -1.019017 1 O d -2 61 -0.911062 2 H py 91 0.911062 3 H py 74 -0.698511 2 H d -2 104 -0.698511 3 H d -2 75 -0.667183 2 H d -1 Vector 86 Occ=0.000000D+00 E= 8.663518D+00 Symmetry=b1 MO Center= 1.7D-13, -3.0D-17, 3.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.987614 1 O px 65 1.670325 2 H pz 95 -1.670325 3 H pz 58 -1.646604 2 H s 88 1.646604 3 H s 44 1.401050 1 O f 1 77 0.963431 2 H d 1 107 0.963431 3 H d 1 62 -0.840742 2 H pz 92 0.840742 3 H pz Vector 87 Occ=0.000000D+00 E= 8.769159D+00 Symmetry=a1 MO Center= -7.3D-14, 8.3D-19, 1.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.926436 1 O pz 30 1.275772 1 O d 0 65 -1.179434 2 H pz 95 -1.179434 3 H pz 63 0.916944 2 H px 93 -0.916944 3 H px 5 0.739531 1 O s 25 0.728891 1 O d 0 76 0.650130 2 H d 0 106 0.650130 3 H d 0 Vector 88 Occ=0.000000D+00 E= 8.911852D+00 Symmetry=b1 MO Center= -7.4D-14, 3.6D-17, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.303839 2 H s 88 -2.303839 3 H s 63 -1.689714 2 H px 93 -1.689714 3 H px 78 1.403646 2 H d 2 108 -1.403646 3 H d 2 66 -1.287585 2 H px 96 -1.287585 3 H px 60 0.960818 2 H px 90 0.960818 3 H px Vector 89 Occ=0.000000D+00 E= 9.287796D+00 Symmetry=a1 MO Center= 8.8D-13, 2.8D-17, -6.4D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.759122 1 O s 5 7.523630 1 O s 14 6.255010 1 O pz 58 -4.520081 2 H s 88 -4.520081 3 H s 57 -4.362610 2 H s 87 -4.362610 3 H s 3 -2.957045 1 O s 63 2.332569 2 H px 93 -2.332569 3 H px Vector 90 Occ=0.000000D+00 E= 9.396866D+00 Symmetry=b1 MO Center= -8.7D-13, 7.5D-18, -1.9D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.010303 1 O px 57 -4.753229 2 H s 87 4.753229 3 H s 58 -3.543457 2 H s 88 3.543457 3 H s 31 -3.320668 1 O d 1 63 1.955512 2 H px 93 1.955512 3 H px 65 1.905730 2 H pz 95 -1.905730 3 H pz Vector 91 Occ=0.000000D+00 E= 9.636890D+00 Symmetry=b2 MO Center= 1.8D-15, 9.3D-18, 3.4D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.919261 1 O g -1 10 -0.597358 1 O py 13 0.553004 1 O py 7 0.415164 1 O py 29 0.400671 1 O d -1 42 0.398197 1 O f -1 79 -0.271885 2 H f -3 109 -0.271885 3 H f -3 48 0.266436 1 O g -3 69 0.234005 2 H d -2 Vector 92 Occ=0.000000D+00 E= 9.805384D+00 Symmetry=a1 MO Center= 3.7D-14, -1.7D-16, 5.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.529842 1 O pz 5 2.219073 1 O s 4 1.401148 1 O s 30 1.304174 1 O d 0 58 -1.247902 2 H s 88 -1.247902 3 H s 63 1.066057 2 H px 93 -1.066057 3 H px 57 -0.797390 2 H s 87 -0.797390 3 H s Vector 93 Occ=0.000000D+00 E= 9.820365D+00 Symmetry=b2 MO Center= -1.5D-15, 1.0D-16, -6.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.596905 1 O py 7 -1.199678 1 O py 13 -0.538000 1 O py 50 0.341372 1 O g -1 16 0.301213 1 O py 33 -0.287687 1 O f -3 79 -0.274360 2 H f -3 109 -0.274360 3 H f -3 64 -0.234752 2 H py 94 -0.234752 3 H py Vector 94 Occ=0.000000D+00 E= 1.007629D+01 Symmetry=a2 MO Center= 2.0D-15, 9.3D-17, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.031506 1 O g -4 28 0.653389 1 O d -2 41 0.411627 1 O f -2 64 -0.381428 2 H py 94 0.381428 3 H py 81 -0.317584 2 H f -1 111 0.317584 3 H f -1 70 0.302081 2 H d -1 100 -0.302081 3 H d -1 49 -0.299294 1 O g -2 Vector 95 Occ=0.000000D+00 E= 1.012655D+01 Symmetry=a1 MO Center= 4.7D-15, 6.5D-17, -5.8D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.965182 1 O g 4 4 -0.739149 1 O s 32 0.454686 1 O d 2 58 0.452625 2 H s 88 0.452625 3 H s 14 -0.445670 1 O pz 45 0.378621 1 O f 2 63 -0.370175 2 H px 93 0.370175 3 H px 51 0.339923 1 O g 0 Vector 96 Occ=0.000000D+00 E= 1.059700D+01 Symmetry=b1 MO Center= -3.4D-14, 7.8D-17, -3.0D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.596177 2 H s 88 -1.596177 3 H s 12 -1.233833 1 O px 54 -0.880508 1 O g 3 63 -0.686765 2 H px 93 -0.686765 3 H px 65 -0.670644 2 H pz 95 0.670644 3 H pz 66 -0.625191 2 H px 96 -0.625191 3 H px Vector 97 Occ=0.000000D+00 E= 1.072627D+01 Symmetry=a2 MO Center= -5.4D-15, -2.1D-16, -7.4D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.065529 1 O g -2 41 0.859073 1 O f -2 28 0.684798 1 O d -2 64 -0.553445 2 H py 94 0.553445 3 H py 18 0.481465 1 O d -2 69 0.475238 2 H d -2 99 0.475238 3 H d -2 79 -0.250704 2 H f -3 109 0.250704 3 H f -3 Vector 98 Occ=0.000000D+00 E= 1.083817D+01 Symmetry=a1 MO Center= 5.7D-14, -1.0D-16, -1.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.697826 1 O s 14 1.940553 1 O pz 57 -1.844264 2 H s 87 -1.844264 3 H s 5 1.535945 1 O s 63 1.268187 2 H px 93 -1.268187 3 H px 58 -1.124023 2 H s 88 -1.124023 3 H s 3 -0.969048 1 O s Vector 99 Occ=0.000000D+00 E= 1.094334D+01 Symmetry=b1 MO Center= -4.7D-14, 9.6D-17, -5.2D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.959018 1 O px 57 -1.429391 2 H s 87 1.429391 3 H s 58 -1.032474 2 H s 88 1.032474 3 H s 65 1.010233 2 H pz 95 -1.010233 3 H pz 39 0.997510 1 O f 3 63 0.963472 2 H px 93 0.963472 3 H px Vector 100 Occ=0.000000D+00 E= 1.095222D+01 Symmetry=b2 MO Center= 8.9D-15, 2.6D-17, -1.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.284307 1 O py 48 0.946540 1 O g -3 29 0.888485 1 O d -1 40 0.891113 1 O f -3 64 -0.752588 2 H py 94 -0.752588 3 H py 19 0.560547 1 O d -1 35 -0.472528 1 O f -1 42 0.376621 1 O f -1 70 0.366772 2 H d -1 Vector 101 Occ=0.000000D+00 E= 1.112603D+01 Symmetry=b2 MO Center= 1.1D-15, 1.1D-15, -1.9D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.005181 1 O f -1 42 -0.710362 1 O f -1 40 0.567797 1 O f -3 33 -0.531116 1 O f -3 50 -0.292084 1 O g -1 48 0.266336 1 O g -3 75 0.210818 2 H d -1 105 0.210818 3 H d -1 19 0.152302 1 O d -1 74 -0.151271 2 H d -2 Vector 102 Occ=0.000000D+00 E= 1.143489D+01 Symmetry=a1 MO Center= 2.7D-14, -9.7D-16, 6.9D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.403018 1 O s 58 -1.541122 2 H s 88 -1.541122 3 H s 5 1.269784 1 O s 65 1.263123 2 H pz 95 1.263123 3 H pz 11 0.996300 1 O pz 63 0.889808 2 H px 93 -0.889808 3 H px 77 0.752807 2 H d 1 Vector 103 Occ=0.000000D+00 E= 1.152916D+01 Symmetry=b2 MO Center= -1.7D-15, 3.0D-17, -7.3D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.974145 1 O f -3 10 0.625998 1 O py 13 -0.578967 1 O py 19 0.546922 1 O d -1 40 -0.498826 1 O f -3 35 0.379744 1 O f -1 7 -0.367657 1 O py 24 -0.280586 1 O d -1 42 -0.261446 1 O f -1 64 0.200295 2 H py Vector 104 Occ=0.000000D+00 E= 1.165635D+01 Symmetry=a2 MO Center= 2.5D-15, 2.4D-16, -8.7D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.165901 1 O f -2 41 -0.869182 1 O f -2 28 -0.530311 1 O d -2 18 0.419809 1 O d -2 64 0.400612 2 H py 94 -0.400612 3 H py 74 -0.229024 2 H d -2 104 -0.229024 3 H d -2 23 -0.210006 1 O d -2 75 -0.188090 2 H d -1 Vector 105 Occ=0.000000D+00 E= 1.165662D+01 Symmetry=a1 MO Center= -1.6D-15, 1.6D-16, -8.9D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.039374 1 O f 0 4 -0.898876 1 O s 5 -0.891640 1 O s 36 -0.797085 1 O f 0 11 -0.680523 1 O pz 30 0.641033 1 O d 0 51 0.624977 1 O g 0 32 -0.607061 1 O d 2 20 -0.460758 1 O d 0 58 0.444978 2 H s Vector 106 Occ=0.000000D+00 E= 1.174366D+01 Symmetry=b1 MO Center= -3.6D-15, 6.7D-17, -2.2D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.278504 1 O f 1 37 -0.949193 1 O f 1 63 -0.953045 2 H px 93 -0.953045 3 H px 57 0.755150 2 H s 87 -0.755150 3 H s 31 0.684325 1 O d 1 52 0.644865 1 O g 1 58 0.635022 2 H s 88 -0.635022 3 H s Vector 107 Occ=0.000000D+00 E= 1.281322D+01 Symmetry=a1 MO Center= 6.5D-15, -1.7D-17, -5.2D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.301573 1 O pz 4 1.228882 1 O s 3 1.024220 1 O s 58 -0.879054 2 H s 88 -0.879054 3 H s 22 0.818779 1 O d 2 45 -0.760284 1 O f 2 14 -0.748638 1 O pz 65 0.627565 2 H pz 95 0.627565 3 H pz Vector 108 Occ=0.000000D+00 E= 1.303597D+01 Symmetry=b1 MO Center= 4.9D-14, 1.8D-17, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.070911 1 O px 65 1.337246 2 H pz 95 -1.337246 3 H pz 52 1.235088 1 O g 1 44 1.173338 1 O f 1 57 -0.961961 2 H s 87 0.961961 3 H s 46 -0.880581 1 O f 3 76 -0.816901 2 H d 0 106 0.816901 3 H d 0 Vector 109 Occ=0.000000D+00 E= 1.347358D+01 Symmetry=b2 MO Center= 5.2D-14, 1.0D-16, -1.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.260737 1 O py 24 1.789903 1 O d -1 64 -1.367531 2 H py 94 -1.367531 3 H py 19 -1.190979 1 O d -1 40 0.909729 1 O f -3 48 0.864139 1 O g -3 74 0.719928 2 H d -2 104 -0.719928 3 H d -2 29 0.612043 1 O d -1 Vector 110 Occ=0.000000D+00 E= 1.381371D+01 Symmetry=a2 MO Center= -6.0D-14, -2.5D-16, -2.2D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.110780 1 O d -2 64 -1.344801 2 H py 94 1.344801 3 H py 18 -1.311588 1 O d -2 41 1.186261 1 O f -2 28 0.827117 1 O d -2 74 0.705148 2 H d -2 104 0.705148 3 H d -2 75 0.567761 2 H d -1 105 -0.567761 3 H d -1 Vector 111 Occ=0.000000D+00 E= 1.385540D+01 Symmetry=a1 MO Center= -5.3D-14, 2.4D-17, -6.6D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.687376 1 O pz 4 2.156844 1 O s 25 2.091174 1 O d 0 63 1.462933 2 H px 93 -1.462933 3 H px 20 -1.260479 1 O d 0 30 1.012486 1 O d 0 57 -0.915863 2 H s 87 -0.915863 3 H s 5 0.840126 1 O s Vector 112 Occ=0.000000D+00 E= 1.395692D+01 Symmetry=b1 MO Center= 1.8D-14, 2.6D-16, 2.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.592258 1 O px 12 -1.796723 1 O px 31 1.424670 1 O d 1 21 -1.006056 1 O d 1 44 0.922489 1 O f 1 57 0.920897 2 H s 87 -0.920897 3 H s 6 -0.885553 1 O px 65 0.639260 2 H pz 95 -0.639260 3 H pz Vector 113 Occ=0.000000D+00 E= 1.560240D+01 Symmetry=a1 MO Center= 2.6D-13, 1.0D-17, 3.9D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.497116 1 O s 14 6.097866 1 O pz 5 5.671510 1 O s 57 -5.355689 2 H s 87 -5.355689 3 H s 58 -4.213662 2 H s 88 -4.213662 3 H s 3 -3.750290 1 O s 63 3.000571 2 H px 93 -3.000571 3 H px Vector 114 Occ=0.000000D+00 E= 1.596928D+01 Symmetry=b1 MO Center= -2.8D-13, 3.9D-18, 6.8D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.683518 1 O px 57 -4.736837 2 H s 87 4.736837 3 H s 26 -3.593888 1 O d 1 58 -3.487700 2 H s 88 3.487700 3 H s 63 2.842102 2 H px 93 2.842102 3 H px 31 -2.210159 1 O d 1 65 2.008058 2 H pz Vector 115 Occ=0.000000D+00 E= 4.237255D+01 Symmetry=a1 MO Center= -2.2D-15, -4.8D-19, -1.1D-01, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 12.803775 1 O s 1 11.806383 1 O s 4 -4.263821 1 O s 3 3.879990 1 O s 14 -2.352762 1 O pz 5 -2.146514 1 O s 57 1.518533 2 H s 87 1.518533 3 H s 58 1.407060 2 H s 88 1.407060 3 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13396762 moments of inertia (a.u.) ------------------ 2.292848024765 0.000000000000 0.000000000000 0.000000000000 6.481273976789 0.000000000000 0.000000000000 0.000000000000 4.188425952024 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.733881 0.538325 0.538325 -0.342768 2 2 0 0 -3.312581 -3.734244 -3.734244 4.155906 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.624303 -2.812151 -2.812151 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.745289 -3.403216 -3.403216 2.061143 Line search: step= 1.00 grad=-1.2D-04 hess= 7.4D-05 energy= -76.383283 mode=downhill new step= 0.81 predicted energy= -76.383286 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.13666395 2 H 1.0000 0.76288197 0.00000000 0.46035388 3 H 1.0000 -0.76288197 0.00000000 0.46035388 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0870546523 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3261739891 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f Symmetry analysis of basis -------------------------- a1 42 a2 17 b1 33 b2 23 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 Loading old vectors from job with title : Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 a1 13 b1 14 a2 15 b2 Time after variat. SCF: 1369.7 Time prior to 1st pass: 1369.9 Grid_pts file = ./H2O_VQZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 9 Max. recs in file = 5187844 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.10 26099718 Stack Space remaining (MW): 78.64 78642500 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3832841635 -8.55D+01 2.02D-05 2.25D-05 1425.5 d= 0,ls=0.0,diis 2 -76.3832847275 -5.64D-07 1.42D-05 1.03D-05 1459.9 d= 0,ls=0.0,diis 3 -76.3832848830 -1.56D-07 6.46D-06 8.64D-06 1495.5 Total DFT energy = -76.383284882969 One electron energy = -122.878728040770 Coulomb energy = 46.650048563687 Exchange-Corr. energy = -9.241660058181 Nuclear repulsion energy = 9.087054652296 Numeric. integr. density = 10.000000589342 Total iterative time = 125.7s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874433D+01 Symmetry=a1 MO Center= 1.2D-17, -4.7D-21, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001431 1 O s 3 0.040527 1 O s 4 -0.027790 1 O s Vector 2 Occ=2.000000D+00 E=-9.202695D-01 Symmetry=a1 MO Center= 7.3D-15, 1.4D-16, 7.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.473736 1 O s 2 0.293893 1 O s 3 0.249185 1 O s 5 0.195111 1 O s 57 0.085818 2 H s 87 0.085818 3 H s 14 0.070292 1 O pz 11 0.063400 1 O pz 58 0.057867 2 H s 88 0.057867 3 H s Vector 3 Occ=2.000000D+00 E=-4.735087D-01 Symmetry=b1 MO Center= -7.2D-15, 1.1D-30, 8.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.292740 1 O px 9 0.264283 1 O px 58 0.168284 2 H s 88 -0.168284 3 H s 6 0.150843 1 O px 57 0.146037 2 H s 87 -0.146037 3 H s 15 0.114925 1 O px 56 0.056349 2 H s 86 -0.056349 3 H s Vector 4 Occ=2.000000D+00 E=-3.352136D-01 Symmetry=a1 MO Center= -1.0D-15, -3.0D-15, -2.0D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.336841 1 O pz 11 0.284164 1 O pz 17 0.252412 1 O pz 4 -0.194857 1 O s 8 0.161168 1 O pz 5 -0.141468 1 O s 2 -0.121527 1 O s 3 -0.108292 1 O s 57 0.088146 2 H s 87 0.088146 3 H s Vector 5 Occ=2.000000D+00 E=-2.566547D-01 Symmetry=b2 MO Center= -2.1D-15, 2.3D-16, -9.5D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.380777 1 O py 10 0.328942 1 O py 16 0.310175 1 O py 7 0.184813 1 O py 67 0.031842 2 H py 97 0.031842 3 H py Vector 6 Occ=0.000000D+00 E=-6.028423D-03 Symmetry=a1 MO Center= 1.8D-16, 1.5D-15, 6.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.296777 1 O s 59 -0.787041 2 H s 89 -0.787041 3 H s 17 0.340238 1 O pz 58 -0.297739 2 H s 88 -0.297739 3 H s 14 0.215824 1 O pz 3 0.122476 1 O s 2 0.118982 1 O s 4 0.100777 1 O s Vector 7 Occ=0.000000D+00 E= 6.398569D-02 Symmetry=b1 MO Center= 1.5D-14, -3.4D-16, 6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.638293 2 H s 89 -1.638293 3 H s 15 -0.827695 1 O px 58 0.388788 2 H s 88 -0.388788 3 H s 12 -0.285322 1 O px 9 -0.166977 1 O px 66 -0.123593 2 H px 96 -0.123593 3 H px 6 -0.097341 1 O px Vector 8 Occ=0.000000D+00 E= 2.689574D-01 Symmetry=b1 MO Center= 3.3D-16, 1.0D-29, -2.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.124934 2 H s 88 -2.124934 3 H s 15 -1.303824 1 O px 59 -0.969286 2 H s 89 0.969286 3 H s 12 -0.726044 1 O px 31 0.336663 1 O d 1 57 0.254744 2 H s 87 -0.254744 3 H s 63 -0.197245 2 H px Vector 9 Occ=0.000000D+00 E= 3.027755D-01 Symmetry=a1 MO Center= 1.2D-15, 4.7D-15, 6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.114406 2 H s 88 2.114406 3 H s 5 -1.451441 1 O s 4 -0.815097 1 O s 59 -0.784867 2 H s 89 -0.784867 3 H s 17 -0.772476 1 O pz 14 -0.479475 1 O pz 68 -0.228558 2 H pz 98 -0.228558 3 H pz Vector 10 Occ=0.000000D+00 E= 3.117569D-01 Symmetry=a1 MO Center= -2.7D-16, 5.8D-17, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.753789 1 O s 58 -3.591648 2 H s 88 -3.591648 3 H s 17 3.010691 1 O pz 66 1.204769 2 H px 96 -1.204769 3 H px 68 0.962562 2 H pz 98 0.962562 3 H pz 4 0.934136 1 O s 59 -0.508743 2 H s Vector 11 Occ=0.000000D+00 E= 3.886175D-01 Symmetry=b2 MO Center= 2.5D-18, -4.3D-15, -4.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.172957 1 O py 13 -0.715395 1 O py 10 -0.170503 1 O py 7 -0.155741 1 O py 29 0.075695 1 O d -1 67 0.059782 2 H py 97 0.059782 3 H py 64 -0.035209 2 H py 94 -0.035209 3 H py 74 0.025476 2 H d -2 Vector 12 Occ=0.000000D+00 E= 4.318357D-01 Symmetry=a1 MO Center= 1.3D-15, 1.2D-16, 9.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.830691 1 O pz 58 -1.541583 2 H s 88 -1.541583 3 H s 5 1.374422 1 O s 66 0.793909 2 H px 96 -0.793909 3 H px 68 -0.735876 2 H pz 98 -0.735876 3 H pz 14 0.504179 1 O pz 30 0.440786 1 O d 0 Vector 13 Occ=0.000000D+00 E= 4.379566D-01 Symmetry=b1 MO Center= 4.1D-14, -1.9D-15, -2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.885698 1 O px 58 -3.025723 2 H s 88 3.025723 3 H s 59 -2.015829 2 H s 89 2.015829 3 H s 66 1.269741 2 H px 96 1.269741 3 H px 68 0.945875 2 H pz 98 -0.945875 3 H pz 31 -0.855576 1 O d 1 Vector 14 Occ=0.000000D+00 E= 4.783074D-01 Symmetry=a2 MO Center= 2.3D-15, 2.3D-15, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.031740 2 H py 97 -1.031740 3 H py 28 -0.176615 1 O d -2 64 -0.093195 2 H py 94 0.093195 3 H py 75 -0.081866 2 H d -1 105 0.081866 3 H d -1 74 -0.072087 2 H d -2 104 -0.072087 3 H d -2 41 -0.062569 1 O f -2 Vector 15 Occ=0.000000D+00 E= 5.406375D-01 Symmetry=b2 MO Center= 1.1D-14, -2.7D-15, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.514717 1 O py 67 -1.231776 2 H py 97 -1.231776 3 H py 13 0.225791 1 O py 29 0.152885 1 O d -1 74 0.131744 2 H d -2 104 -0.131744 3 H d -2 64 0.106233 2 H py 94 0.106233 3 H py 40 0.056397 1 O f -3 Vector 16 Occ=0.000000D+00 E= 6.428586D-01 Symmetry=a1 MO Center= -5.5D-14, 3.3D-15, -7.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.564706 1 O s 58 -3.480290 2 H s 88 -3.480290 3 H s 17 2.132873 1 O pz 14 1.274126 1 O pz 4 -1.172134 1 O s 66 0.929306 2 H px 96 -0.929306 3 H px 59 -0.617527 2 H s 89 -0.617527 3 H s Vector 17 Occ=0.000000D+00 E= 7.454499D-01 Symmetry=b1 MO Center= -2.2D-15, -4.5D-30, 3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.358582 1 O px 68 1.399082 2 H pz 98 -1.399082 3 H pz 58 -1.330782 2 H s 88 1.330782 3 H s 66 -0.874557 2 H px 96 -0.874557 3 H px 12 0.510035 1 O px 63 0.187951 2 H px 93 0.187951 3 H px Vector 18 Occ=0.000000D+00 E= 8.894767D-01 Symmetry=a1 MO Center= 6.4D-15, 4.2D-16, 4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.206575 1 O s 58 -4.417433 2 H s 88 -4.417433 3 H s 4 2.481045 1 O s 66 2.333750 2 H px 96 -2.333750 3 H px 68 1.945531 2 H pz 98 1.945531 3 H pz 14 1.675541 1 O pz 17 1.462022 1 O pz Vector 19 Occ=0.000000D+00 E= 9.240219D-01 Symmetry=b1 MO Center= -1.5D-14, 4.3D-30, 5.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.381030 2 H s 88 -2.381030 3 H s 66 -2.124243 2 H px 96 -2.124243 3 H px 68 -1.508824 2 H pz 98 1.508824 3 H pz 15 -1.313722 1 O px 59 1.305737 2 H s 89 -1.305737 3 H s 12 -1.239229 1 O px Vector 20 Occ=0.000000D+00 E= 1.132645D+00 Symmetry=b1 MO Center= -1.8D-14, -1.5D-29, -8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 8.363063 2 H s 88 -8.363063 3 H s 15 -4.021155 1 O px 12 -3.990871 1 O px 66 -2.972218 2 H px 96 -2.972218 3 H px 31 2.029842 1 O d 1 68 -1.996758 2 H pz 98 1.996758 3 H pz 63 -0.772868 2 H px Vector 21 Occ=0.000000D+00 E= 1.170693D+00 Symmetry=a1 MO Center= -5.9D-14, -2.1D-15, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.290689 1 O s 58 -7.468830 2 H s 88 -7.468830 3 H s 4 3.405879 1 O s 17 2.541768 1 O pz 14 2.307729 1 O pz 68 1.881397 2 H pz 98 1.881397 3 H pz 66 1.667588 2 H px 96 -1.667588 3 H px Vector 22 Occ=0.000000D+00 E= 1.220450D+00 Symmetry=b2 MO Center= 6.0D-13, 1.2D-15, -4.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.531825 1 O d -1 16 1.177184 1 O py 67 -1.101764 2 H py 97 -1.101764 3 H py 13 0.532366 1 O py 75 0.225494 2 H d -1 105 0.225494 3 H d -1 74 0.128202 2 H d -2 104 -0.128202 3 H d -2 40 0.122876 1 O f -3 Vector 23 Occ=0.000000D+00 E= 1.223291D+00 Symmetry=a2 MO Center= -6.2D-13, -2.2D-16, -2.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.802612 1 O d -2 67 -1.040406 2 H py 97 1.040406 3 H py 74 0.278424 2 H d -2 104 0.278424 3 H d -2 41 0.235226 1 O f -2 75 0.159991 2 H d -1 105 -0.159991 3 H d -1 64 -0.110910 2 H py 94 0.110910 3 H py Vector 24 Occ=0.000000D+00 E= 1.314602D+00 Symmetry=a1 MO Center= -1.4D-14, 6.0D-16, -1.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.422702 1 O s 58 -3.104577 2 H s 88 -3.104577 3 H s 17 2.396241 1 O pz 30 2.167069 1 O d 0 14 1.451115 1 O pz 66 1.315806 2 H px 96 -1.315806 3 H px 4 0.578714 1 O s 68 -0.513532 2 H pz Vector 25 Occ=0.000000D+00 E= 1.376175D+00 Symmetry=a1 MO Center= -5.6D-15, 1.1D-17, -8.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.961493 1 O s 58 -2.745214 2 H s 88 -2.745214 3 H s 17 2.064294 1 O pz 32 1.595787 1 O d 2 57 -0.996263 2 H s 87 -0.996263 3 H s 66 0.975840 2 H px 96 -0.975840 3 H px 68 0.818304 2 H pz Vector 26 Occ=0.000000D+00 E= 1.591901D+00 Symmetry=b1 MO Center= 7.8D-14, -2.0D-16, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -2.028599 1 O d 1 15 1.904052 1 O px 57 -1.535155 2 H s 87 1.535155 3 H s 59 -0.925162 2 H s 89 0.925162 3 H s 58 -0.491814 2 H s 88 0.491814 3 H s 66 0.318090 2 H px 96 0.318090 3 H px Vector 27 Occ=0.000000D+00 E= 1.787952D+00 Symmetry=b2 MO Center= -2.6D-14, -7.4D-16, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.916584 1 O d -1 74 0.645357 2 H d -2 104 -0.645357 3 H d -2 67 -0.510832 2 H py 97 -0.510832 3 H py 75 -0.445436 2 H d -1 105 -0.445436 3 H d -1 13 0.421134 1 O py 16 0.419375 1 O py 64 0.104322 2 H py Vector 28 Occ=0.000000D+00 E= 1.903977D+00 Symmetry=a1 MO Center= -2.0D-14, 2.4D-16, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.033383 1 O s 58 -2.323394 2 H s 88 -2.323394 3 H s 4 1.363735 1 O s 30 -0.884643 1 O d 0 66 0.838148 2 H px 96 -0.838148 3 H px 17 0.719737 1 O pz 77 0.683278 2 H d 1 107 -0.683278 3 H d 1 Vector 29 Occ=0.000000D+00 E= 1.996312D+00 Symmetry=a2 MO Center= -3.7D-14, -3.7D-15, 5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.788870 2 H py 94 -0.788870 3 H py 67 -0.770391 2 H py 97 0.770391 3 H py 75 0.526931 2 H d -1 105 -0.526931 3 H d -1 28 0.280785 1 O d -2 41 0.191771 1 O f -2 23 0.139019 1 O d -2 61 -0.091734 2 H py Vector 30 Occ=0.000000D+00 E= 2.065594D+00 Symmetry=b2 MO Center= 4.8D-14, -4.7D-16, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.119078 1 O py 10 -0.784298 1 O py 64 0.737520 2 H py 94 0.737520 3 H py 67 -0.533003 2 H py 97 -0.533003 3 H py 29 -0.280566 1 O d -1 16 -0.182623 1 O py 7 -0.171389 1 O py 75 0.151382 2 H d -1 Vector 31 Occ=0.000000D+00 E= 2.102051D+00 Symmetry=b1 MO Center= 2.5D-14, 2.5D-15, 4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.263589 1 O px 58 -1.183739 2 H s 88 1.183739 3 H s 76 -1.050867 2 H d 0 106 1.050867 3 H d 0 68 0.919949 2 H pz 98 -0.919949 3 H pz 31 0.702438 1 O d 1 15 0.607423 1 O px 57 0.463975 2 H s Vector 32 Occ=0.000000D+00 E= 2.214115D+00 Symmetry=a1 MO Center= -9.7D-12, -9.0D-16, 5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.570847 1 O s 68 1.193724 2 H pz 98 1.193724 3 H pz 58 -0.719766 2 H s 88 -0.719766 3 H s 76 -0.666185 2 H d 0 77 0.667368 2 H d 1 106 -0.666185 3 H d 0 107 -0.667368 3 H d 1 5 0.636742 1 O s Vector 33 Occ=0.000000D+00 E= 2.214485D+00 Symmetry=b1 MO Center= 9.7D-12, 6.8D-16, 2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.431645 1 O px 66 -1.169087 2 H px 96 -1.169087 3 H px 31 -1.083104 1 O d 1 63 0.878475 2 H px 93 0.878475 3 H px 68 0.829443 2 H pz 98 -0.829443 3 H pz 57 -0.725065 2 H s 87 0.725065 3 H s Vector 34 Occ=0.000000D+00 E= 2.242394D+00 Symmetry=b2 MO Center= 2.0D-14, -3.0D-16, 3.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.147013 1 O py 67 -1.100662 2 H py 97 -1.100662 3 H py 74 0.694232 2 H d -2 104 -0.694232 3 H d -2 75 0.686218 2 H d -1 105 0.686218 3 H d -1 29 0.655034 1 O d -1 10 0.509196 1 O py 13 0.367737 1 O py Vector 35 Occ=0.000000D+00 E= 2.307976D+00 Symmetry=a2 MO Center= 2.4D-14, 4.7D-16, 3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.764261 2 H d -2 104 0.764261 3 H d -2 64 0.523021 2 H py 94 -0.523021 3 H py 67 -0.494446 2 H py 97 0.494446 3 H py 75 -0.377299 2 H d -1 105 0.377299 3 H d -1 28 -0.316820 1 O d -2 41 0.188876 1 O f -2 Vector 36 Occ=0.000000D+00 E= 2.348630D+00 Symmetry=b1 MO Center= -9.4D-13, -2.4D-16, 5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 3.096066 2 H s 88 -3.096066 3 H s 66 -2.020343 2 H px 96 -2.020343 3 H px 68 -1.834495 2 H pz 98 1.834495 3 H pz 12 -1.465986 1 O px 15 -1.309045 1 O px 77 -0.876493 2 H d 1 107 -0.876493 3 H d 1 Vector 37 Occ=0.000000D+00 E= 2.381099D+00 Symmetry=a1 MO Center= 8.4D-13, 5.6D-16, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.723617 1 O s 58 -3.896059 2 H s 88 -3.896059 3 H s 4 3.818777 1 O s 66 2.412341 2 H px 96 -2.412341 3 H px 14 2.349666 1 O pz 68 1.447442 2 H pz 98 1.447442 3 H pz 17 1.079921 1 O pz Vector 38 Occ=0.000000D+00 E= 2.492740D+00 Symmetry=a1 MO Center= 4.0D-14, 1.1D-15, -1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.389656 1 O s 58 -4.501985 2 H s 88 -4.501985 3 H s 32 2.474414 1 O d 2 14 2.273057 1 O pz 4 1.837472 1 O s 68 1.629204 2 H pz 98 1.629204 3 H pz 30 -1.518797 1 O d 0 65 1.248458 2 H pz Vector 39 Occ=0.000000D+00 E= 2.540370D+00 Symmetry=a2 MO Center= 1.4D-13, 1.7D-16, 3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.204882 1 O d -2 75 1.138351 2 H d -1 105 -1.138351 3 H d -1 74 1.082673 2 H d -2 104 1.082673 3 H d -2 67 -1.041187 2 H py 97 1.041187 3 H py 64 -0.722296 2 H py 94 0.722296 3 H py 41 0.410374 1 O f -2 Vector 40 Occ=0.000000D+00 E= 2.673993D+00 Symmetry=b2 MO Center= -1.2D-13, -1.7D-16, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.904424 1 O py 29 1.408134 1 O d -1 74 1.015141 2 H d -2 104 -1.015141 3 H d -2 64 -0.745966 2 H py 94 -0.745966 3 H py 67 -0.714402 2 H py 75 0.711426 2 H d -1 97 -0.714402 3 H py 105 0.711426 3 H d -1 Vector 41 Occ=0.000000D+00 E= 2.794498D+00 Symmetry=b1 MO Center= 3.7D-14, -2.3D-16, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 5.566447 2 H s 88 -5.566447 3 H s 12 -4.078392 1 O px 66 -2.635800 2 H px 96 -2.635800 3 H px 31 2.270715 1 O d 1 15 -1.848409 1 O px 63 -1.123060 2 H px 93 -1.123060 3 H px 78 1.045096 2 H d 2 Vector 42 Occ=0.000000D+00 E= 2.941791D+00 Symmetry=b1 MO Center= -6.9D-14, -1.7D-16, 2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -6.541990 2 H s 88 6.541990 3 H s 12 6.241980 1 O px 15 2.743257 1 O px 31 -2.330403 1 O d 1 66 2.122128 2 H px 96 2.122128 3 H px 68 2.035126 2 H pz 98 -2.035126 3 H pz 63 1.714549 2 H px Vector 43 Occ=0.000000D+00 E= 2.966566D+00 Symmetry=a1 MO Center= 2.6D-13, -2.9D-16, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.681290 1 O s 14 4.411560 1 O pz 58 -3.022384 2 H s 88 -3.022384 3 H s 30 2.124768 1 O d 0 17 1.636412 1 O pz 63 1.339959 2 H px 93 -1.339959 3 H px 66 1.281731 2 H px 96 -1.281731 3 H px Vector 44 Occ=0.000000D+00 E= 3.063999D+00 Symmetry=a1 MO Center= -2.0D-13, 5.6D-17, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.724055 1 O s 4 6.659492 1 O s 58 -6.072363 2 H s 88 -6.072363 3 H s 14 4.238015 1 O pz 17 2.015668 1 O pz 66 1.987661 2 H px 96 -1.987661 3 H px 57 -1.700325 2 H s 63 1.692410 2 H px Vector 45 Occ=0.000000D+00 E= 3.229295D+00 Symmetry=b1 MO Center= -2.4D-14, 7.9D-17, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.093163 1 O px 31 -1.000807 1 O d 1 57 -0.998055 2 H s 87 0.998055 3 H s 78 0.898515 2 H d 2 108 -0.898515 3 H d 2 58 -0.865259 2 H s 88 0.865259 3 H s 9 -0.750777 1 O px 15 0.664408 1 O px Vector 46 Occ=0.000000D+00 E= 3.397393D+00 Symmetry=a1 MO Center= -4.1D-15, 1.6D-16, 7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.211813 1 O s 5 5.049223 1 O s 58 -4.969647 2 H s 88 -4.969647 3 H s 14 2.476190 1 O pz 3 -2.391741 1 O s 66 1.613881 2 H px 96 -1.613881 3 H px 68 1.374476 2 H pz 98 1.374476 3 H pz Vector 47 Occ=0.000000D+00 E= 3.558761D+00 Symmetry=b2 MO Center= -1.0D-14, -6.4D-17, -1.0D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.871347 1 O f -3 42 -0.722697 1 O f -1 24 -0.481196 1 O d -1 75 0.415092 2 H d -1 105 0.415092 3 H d -1 29 0.359569 1 O d -1 13 0.320615 1 O py 16 0.276213 1 O py 67 -0.275236 2 H py 97 -0.275236 3 H py Vector 48 Occ=0.000000D+00 E= 3.671491D+00 Symmetry=a2 MO Center= -3.3D-14, -3.8D-16, -1.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.733179 1 O d -2 41 1.115646 1 O f -2 23 -0.858095 1 O d -2 64 -0.662839 2 H py 94 0.662839 3 H py 67 -0.539236 2 H py 97 0.539236 3 H py 74 0.299476 2 H d -2 104 0.299476 3 H d -2 75 0.293752 2 H d -1 Vector 49 Occ=0.000000D+00 E= 3.744584D+00 Symmetry=b2 MO Center= 9.7D-15, -4.4D-16, -2.1D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.796558 1 O d -1 13 1.496424 1 O py 42 1.000886 1 O f -1 24 -0.809418 1 O d -1 74 0.694823 2 H d -2 104 -0.694823 3 H d -2 67 -0.689483 2 H py 97 -0.689483 3 H py 64 -0.674031 2 H py 94 -0.674031 3 H py Vector 50 Occ=0.000000D+00 E= 3.768827D+00 Symmetry=a1 MO Center= -2.6D-14, 4.4D-16, -1.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.018460 1 O d 0 14 1.554743 1 O pz 43 1.137611 1 O f 0 4 1.039467 1 O s 63 0.947980 2 H px 93 -0.947980 3 H px 58 -0.800942 2 H s 88 -0.800942 3 H s 32 -0.692265 1 O d 2 17 0.670872 1 O pz Vector 51 Occ=0.000000D+00 E= 4.000375D+00 Symmetry=b1 MO Center= 7.2D-14, -8.0D-17, -3.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.518868 1 O px 57 -2.658085 2 H s 87 2.658085 3 H s 31 -2.403995 1 O d 1 46 -1.306302 1 O f 3 9 -1.175025 1 O px 15 1.004443 1 O px 66 -0.869809 2 H px 96 -0.869809 3 H px 78 0.748429 2 H d 2 Vector 52 Occ=0.000000D+00 E= 4.023487D+00 Symmetry=a1 MO Center= -5.4D-14, 1.5D-16, -6.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.210257 1 O s 4 -1.794401 1 O s 32 1.521340 1 O d 2 57 -1.077092 2 H s 87 -1.077092 3 H s 27 -0.927686 1 O d 2 45 0.835491 1 O f 2 17 0.822001 1 O pz 3 -0.670310 1 O s 77 -0.651473 2 H d 1 Vector 53 Occ=0.000000D+00 E= 4.213770D+00 Symmetry=a1 MO Center= 6.0D-14, 1.3D-16, 2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.914628 1 O pz 4 1.929496 1 O s 30 1.504749 1 O d 0 63 1.341592 2 H px 93 -1.341592 3 H px 3 -1.274987 1 O s 57 -1.134389 2 H s 87 -1.134389 3 H s 76 0.773450 2 H d 0 106 0.773450 3 H d 0 Vector 54 Occ=0.000000D+00 E= 4.279699D+00 Symmetry=b2 MO Center= 1.5D-13, 6.5D-17, 5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.919763 1 O py 40 1.421147 1 O f -3 64 -1.377656 2 H py 94 -1.377656 3 H py 29 1.205936 1 O d -1 74 1.024287 2 H d -2 104 -1.024287 3 H d -2 75 0.830819 2 H d -1 105 0.830819 3 H d -1 24 0.788169 1 O d -1 Vector 55 Occ=0.000000D+00 E= 4.361951D+00 Symmetry=b1 MO Center= -3.9D-14, 2.4D-16, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.433935 1 O px 44 1.999403 1 O f 1 65 1.670669 2 H pz 95 -1.670669 3 H pz 31 1.467281 1 O d 1 58 -1.238053 2 H s 88 1.238053 3 H s 76 -1.172503 2 H d 0 106 1.172503 3 H d 0 26 -0.814859 1 O d 1 Vector 56 Occ=0.000000D+00 E= 4.450817D+00 Symmetry=a2 MO Center= -1.6D-13, 2.9D-16, 5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.745789 1 O f -2 28 1.702640 1 O d -2 64 -1.432476 2 H py 94 1.432476 3 H py 74 1.023948 2 H d -2 104 1.023948 3 H d -2 23 0.827238 1 O d -2 75 0.811460 2 H d -1 105 -0.811460 3 H d -1 67 -0.596015 2 H py Vector 57 Occ=0.000000D+00 E= 4.854739D+00 Symmetry=b1 MO Center= -2.4D-14, 1.7D-16, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.507899 1 O px 58 -3.782208 2 H s 88 3.782208 3 H s 63 2.416947 2 H px 93 2.416947 3 H px 57 -2.058557 2 H s 87 2.058557 3 H s 31 -1.896358 1 O d 1 26 -1.749854 1 O d 1 44 -1.442529 1 O f 1 Vector 58 Occ=0.000000D+00 E= 4.918101D+00 Symmetry=a1 MO Center= -1.6D-14, -4.2D-17, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.502314 1 O s 5 5.290083 1 O s 58 -4.208956 2 H s 88 -4.208956 3 H s 14 3.695391 1 O pz 3 -2.821549 1 O s 57 -2.574395 2 H s 87 -2.574395 3 H s 65 2.258008 2 H pz 95 2.258008 3 H pz Vector 59 Occ=0.000000D+00 E= 5.587327D+00 Symmetry=b2 MO Center= -4.0D-14, -2.2D-17, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.474322 2 H f -3 109 0.474322 3 H f -3 13 -0.418633 1 O py 80 -0.413050 2 H f -2 110 0.413050 3 H f -2 42 -0.347647 1 O f -1 64 0.298177 2 H py 94 0.298177 3 H py 81 0.278159 2 H f -1 111 0.278159 3 H f -1 Vector 60 Occ=0.000000D+00 E= 5.692042D+00 Symmetry=a1 MO Center= -7.8D-14, 1.2D-16, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.800477 1 O s 5 2.467786 1 O s 58 -1.850043 2 H s 88 -1.850043 3 H s 14 1.754488 1 O pz 3 -1.381785 1 O s 57 -1.217068 2 H s 87 -1.217068 3 H s 32 0.992817 1 O d 2 65 0.909087 2 H pz Vector 61 Occ=0.000000D+00 E= 5.852576D+00 Symmetry=a2 MO Center= 3.3D-14, 1.7D-17, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.586792 2 H f -1 111 -0.586792 3 H f -1 41 0.502070 1 O f -2 28 0.372197 1 O d -2 80 -0.366879 2 H f -2 110 -0.366879 3 H f -2 64 -0.342496 2 H py 94 0.342496 3 H py 74 0.195003 2 H d -2 104 0.195003 3 H d -2 Vector 62 Occ=0.000000D+00 E= 5.924670D+00 Symmetry=b1 MO Center= 5.5D-14, 3.2D-17, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.080882 1 O px 57 -0.590216 2 H s 87 0.590216 3 H s 31 -0.483545 1 O d 1 84 0.424840 2 H f 2 114 -0.424840 3 H f 2 63 0.397992 2 H px 93 0.397992 3 H px 85 0.361509 2 H f 3 115 0.361509 3 H f 3 Vector 63 Occ=0.000000D+00 E= 6.262119D+00 Symmetry=a2 MO Center= 5.6D-16, 2.8D-17, 4.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.542175 2 H f -3 109 -0.542175 3 H f -3 81 -0.309374 2 H f -1 111 0.309374 3 H f -1 80 -0.288526 2 H f -2 110 -0.288526 3 H f -2 28 0.184924 1 O d -2 69 -0.180712 2 H d -2 99 -0.180712 3 H d -2 64 -0.151486 2 H py Vector 64 Occ=0.000000D+00 E= 6.341077D+00 Symmetry=a1 MO Center= -3.8D-15, -5.2D-17, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.285437 1 O s 30 -1.139461 1 O d 0 43 -1.007216 1 O f 0 5 0.866447 1 O s 65 0.723788 2 H pz 95 0.723788 3 H pz 82 -0.618331 2 H f 0 112 -0.618331 3 H f 0 32 0.606046 1 O d 2 57 -0.518161 2 H s Vector 65 Occ=0.000000D+00 E= 6.591837D+00 Symmetry=b1 MO Center= 3.5D-15, 3.2D-16, 3.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.012805 2 H s 88 -1.012805 3 H s 12 -0.873632 1 O px 31 0.833953 1 O d 1 15 -0.633419 1 O px 63 -0.600671 2 H px 93 -0.600671 3 H px 85 -0.516962 2 H f 3 115 -0.516962 3 H f 3 46 -0.492077 1 O f 3 Vector 66 Occ=0.000000D+00 E= 6.769446D+00 Symmetry=b1 MO Center= 3.8D-14, -8.7D-18, 3.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.680846 1 O d 1 44 0.632698 1 O f 1 68 0.604882 2 H pz 98 -0.604882 3 H pz 83 -0.594258 2 H f 1 113 -0.594258 3 H f 1 62 0.522385 2 H pz 92 -0.522385 3 H pz 57 0.489295 2 H s 76 -0.491245 2 H d 0 Vector 67 Occ=0.000000D+00 E= 6.847315D+00 Symmetry=b2 MO Center= 8.4D-14, 4.5D-18, 3.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.238815 1 O py 40 0.751217 1 O f -3 61 -0.571889 2 H py 91 -0.571889 3 H py 81 -0.533780 2 H f -1 111 -0.533780 3 H f -1 67 -0.505213 2 H py 97 -0.505213 3 H py 75 0.495694 2 H d -1 105 0.495694 3 H d -1 Vector 68 Occ=0.000000D+00 E= 6.917474D+00 Symmetry=b2 MO Center= 3.4D-14, -1.0D-17, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.729469 1 O f -1 13 0.714622 1 O py 81 0.586495 2 H f -1 111 0.586495 3 H f -1 29 0.565738 1 O d -1 79 -0.543282 2 H f -3 109 -0.543282 3 H f -3 74 0.483919 2 H d -2 104 -0.483919 3 H d -2 24 0.460813 1 O d -1 Vector 69 Occ=0.000000D+00 E= 6.978700D+00 Symmetry=a2 MO Center= -9.3D-14, -6.6D-16, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.778848 2 H py 91 0.778848 3 H py 23 0.727897 1 O d -2 67 -0.578301 2 H py 97 0.578301 3 H py 80 -0.531945 2 H f -2 110 -0.531945 3 H f -2 41 0.476904 1 O f -2 74 0.454232 2 H d -2 104 0.454232 3 H d -2 Vector 70 Occ=0.000000D+00 E= 7.037667D+00 Symmetry=a1 MO Center= -5.6D-14, 3.3D-18, 4.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.307050 1 O s 5 0.902210 1 O s 60 0.631485 2 H px 63 -0.633570 2 H px 90 -0.631485 3 H px 93 0.633570 3 H px 66 0.553768 2 H px 96 -0.553768 3 H px 4 -0.488247 1 O s 85 -0.425533 2 H f 3 Vector 71 Occ=0.000000D+00 E= 7.115659D+00 Symmetry=b1 MO Center= 5.8D-13, 3.1D-16, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.425116 1 O px 57 -0.882317 2 H s 87 0.882317 3 H s 9 -0.871944 1 O px 76 -0.871603 2 H d 0 106 0.871603 3 H d 0 82 0.705810 2 H f 0 112 -0.705810 3 H f 0 44 0.700224 1 O f 1 46 -0.680961 1 O f 3 Vector 72 Occ=0.000000D+00 E= 7.145760D+00 Symmetry=a1 MO Center= -5.4D-13, -5.4D-17, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.860082 1 O s 14 1.852687 1 O pz 58 -1.158488 2 H s 88 -1.158488 3 H s 4 1.021193 1 O s 3 -0.836342 1 O s 25 0.748859 1 O d 0 62 -0.683326 2 H pz 92 -0.683326 3 H pz 83 0.649291 2 H f 1 Vector 73 Occ=0.000000D+00 E= 7.555892D+00 Symmetry=b1 MO Center= 1.1D-13, 4.3D-16, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.921865 2 H s 88 -0.921865 3 H s 57 0.884841 2 H s 87 -0.884841 3 H s 31 0.840744 1 O d 1 66 -0.803277 2 H px 96 -0.803277 3 H px 65 0.711533 2 H pz 95 -0.711533 3 H pz 15 -0.647032 1 O px Vector 74 Occ=0.000000D+00 E= 7.562332D+00 Symmetry=b2 MO Center= 6.3D-14, 3.3D-17, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.384108 1 O py 75 0.795117 2 H d -1 105 0.795117 3 H d -1 70 -0.755014 2 H d -1 100 -0.755014 3 H d -1 64 -0.524063 2 H py 94 -0.524063 3 H py 29 0.465664 1 O d -1 74 0.440720 2 H d -2 104 -0.440720 3 H d -2 Vector 75 Occ=0.000000D+00 E= 7.633470D+00 Symmetry=b2 MO Center= 2.5D-13, -8.4D-17, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.587638 1 O py 74 0.968297 2 H d -2 104 -0.968297 3 H d -2 29 0.874189 1 O d -1 64 -0.737852 2 H py 69 -0.737692 2 H d -2 94 -0.737852 3 H py 99 0.737692 3 H d -2 67 -0.439468 2 H py 97 -0.439468 3 H py Vector 76 Occ=0.000000D+00 E= 7.666160D+00 Symmetry=a1 MO Center= -3.9D-14, 9.9D-17, 4.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.224727 1 O s 4 0.867796 1 O s 58 -0.851267 2 H s 88 -0.851267 3 H s 65 0.624041 2 H pz 95 0.624041 3 H pz 25 -0.527132 1 O d 0 30 -0.525486 1 O d 0 72 -0.487052 2 H d 1 102 0.487052 3 H d 1 Vector 77 Occ=0.000000D+00 E= 7.708550D+00 Symmetry=a2 MO Center= -3.8D-13, -1.7D-15, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.171162 1 O d -2 74 0.968215 2 H d -2 104 0.968215 3 H d -2 64 -0.951862 2 H py 94 0.951862 3 H py 75 0.822776 2 H d -1 105 -0.822776 3 H d -1 23 0.560741 1 O d -2 67 -0.528173 2 H py 97 0.528173 3 H py Vector 78 Occ=0.000000D+00 E= 7.810715D+00 Symmetry=b1 MO Center= 3.1D-12, 1.9D-15, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.001448 1 O px 58 -1.897920 2 H s 88 1.897920 3 H s 66 1.096177 2 H px 96 1.096177 3 H px 57 -0.875516 2 H s 87 0.875516 3 H s 15 0.781410 1 O px 68 0.626170 2 H pz 98 -0.626170 3 H pz Vector 79 Occ=0.000000D+00 E= 7.820447D+00 Symmetry=a1 MO Center= -3.1D-12, 9.9D-18, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.602895 1 O s 5 3.328658 1 O s 3 -1.963290 1 O s 58 -1.737121 2 H s 88 -1.737121 3 H s 14 1.650522 1 O pz 57 -1.625133 2 H s 87 -1.625133 3 H s 32 1.250786 1 O d 2 68 0.820848 2 H pz Vector 80 Occ=0.000000D+00 E= 7.890991D+00 Symmetry=a2 MO Center= 5.3D-14, 6.3D-16, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.672555 2 H d -1 100 -0.672555 3 H d -1 69 -0.511920 2 H d -2 99 -0.511920 3 H d -2 74 0.493531 2 H d -2 104 0.493531 3 H d -2 75 -0.395456 2 H d -1 105 0.395456 3 H d -1 79 -0.295370 2 H f -3 109 0.295370 3 H f -3 Vector 81 Occ=0.000000D+00 E= 7.940601D+00 Symmetry=a1 MO Center= -7.0D-14, -9.1D-17, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.579174 1 O pz 4 1.782982 1 O s 30 1.395112 1 O d 0 76 1.153406 2 H d 0 106 1.153406 3 H d 0 63 1.044664 2 H px 93 -1.044664 3 H px 5 1.003272 1 O s 57 -0.742224 2 H s 87 -0.742224 3 H s Vector 82 Occ=0.000000D+00 E= 8.145381D+00 Symmetry=b1 MO Center= -1.9D-15, -7.9D-17, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.029178 2 H s 88 -1.029178 3 H s 77 -0.900828 2 H d 1 107 -0.900828 3 H d 1 63 -0.814710 2 H px 93 -0.814710 3 H px 9 -0.773036 1 O px 68 -0.748730 2 H pz 98 0.748730 3 H pz 15 -0.682558 1 O px Vector 83 Occ=0.000000D+00 E= 8.289441D+00 Symmetry=b2 MO Center= 4.8D-13, -4.0D-16, 2.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.874812 1 O py 64 -1.986604 2 H py 94 -1.986604 3 H py 29 1.100911 1 O d -1 61 1.052090 2 H py 91 1.052090 3 H py 40 0.916926 1 O f -3 74 0.879197 2 H d -2 104 -0.879197 3 H d -2 24 0.760005 1 O d -1 Vector 84 Occ=0.000000D+00 E= 8.376072D+00 Symmetry=a1 MO Center= -5.8D-14, 3.9D-16, 3.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.958683 1 O s 58 -2.594835 2 H s 88 -2.594835 3 H s 5 2.367260 1 O s 77 1.171831 2 H d 1 107 -1.171831 3 H d 1 66 1.120415 2 H px 96 -1.120415 3 H px 3 1.113440 1 O s 11 0.922134 1 O pz Vector 85 Occ=0.000000D+00 E= 8.383568D+00 Symmetry=a2 MO Center= -4.8D-13, -1.1D-15, 2.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.792230 2 H py 94 -1.792230 3 H py 28 -1.247631 1 O d -2 41 -1.179392 1 O f -2 23 -1.024330 1 O d -2 61 -0.908475 2 H py 91 0.908475 3 H py 74 -0.698596 2 H d -2 104 -0.698596 3 H d -2 75 -0.665411 2 H d -1 Vector 86 Occ=0.000000D+00 E= 8.668885D+00 Symmetry=b1 MO Center= 2.1D-13, 1.3D-16, 3.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.006610 1 O px 65 1.688680 2 H pz 95 -1.688680 3 H pz 58 -1.618339 2 H s 88 1.618339 3 H s 44 1.419898 1 O f 1 77 0.958102 2 H d 1 107 0.958102 3 H d 1 62 -0.844877 2 H pz 92 0.844877 3 H pz Vector 87 Occ=0.000000D+00 E= 8.776025D+00 Symmetry=a1 MO Center= -1.2D-13, 1.5D-17, 1.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.998777 1 O pz 30 1.281218 1 O d 0 65 -1.163787 2 H pz 95 -1.163787 3 H pz 63 0.942201 2 H px 93 -0.942201 3 H px 5 0.821114 1 O s 25 0.732971 1 O d 0 76 0.651077 2 H d 0 106 0.651077 3 H d 0 Vector 88 Occ=0.000000D+00 E= 8.908177D+00 Symmetry=b1 MO Center= -3.7D-14, 1.3D-16, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.315000 2 H s 88 -2.315000 3 H s 63 -1.686408 2 H px 93 -1.686408 3 H px 78 1.405492 2 H d 2 108 -1.405492 3 H d 2 66 -1.291895 2 H px 96 -1.291895 3 H px 60 0.961771 2 H px 90 0.961771 3 H px Vector 89 Occ=0.000000D+00 E= 9.284157D+00 Symmetry=a1 MO Center= -7.6D-14, 4.3D-17, -6.3D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.793278 1 O s 5 7.535440 1 O s 14 6.246537 1 O pz 58 -4.531539 2 H s 88 -4.531539 3 H s 57 -4.375578 2 H s 87 -4.375578 3 H s 3 -2.949184 1 O s 63 2.335440 2 H px 93 -2.335440 3 H px Vector 90 Occ=0.000000D+00 E= 9.392449D+00 Symmetry=b1 MO Center= 1.0D-13, -1.9D-18, -1.8D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.035200 1 O px 57 -4.771949 2 H s 87 4.771949 3 H s 58 -3.551232 2 H s 88 3.551232 3 H s 31 -3.321688 1 O d 1 63 1.962238 2 H px 93 1.962238 3 H px 65 1.902663 2 H pz 95 -1.902663 3 H pz Vector 91 Occ=0.000000D+00 E= 9.636501D+00 Symmetry=b2 MO Center= 1.7D-15, 3.7D-18, 3.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.920117 1 O g -1 10 -0.591201 1 O py 13 0.546944 1 O py 7 0.410647 1 O py 29 0.400189 1 O d -1 42 0.400109 1 O f -1 79 -0.272504 2 H f -3 109 -0.272504 3 H f -3 48 0.267979 1 O g -3 69 0.233907 2 H d -2 Vector 92 Occ=0.000000D+00 E= 9.804723D+00 Symmetry=a1 MO Center= 1.1D-14, -1.0D-16, 5.5D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.505081 1 O pz 5 2.187490 1 O s 4 1.361092 1 O s 30 1.304772 1 O d 0 58 -1.230636 2 H s 88 -1.230636 3 H s 63 1.056203 2 H px 93 -1.056203 3 H px 11 -0.772166 1 O pz 57 -0.773456 2 H s Vector 93 Occ=0.000000D+00 E= 9.822758D+00 Symmetry=b2 MO Center= -1.5D-15, 8.2D-17, -6.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.597502 1 O py 7 -1.199351 1 O py 13 -0.529326 1 O py 50 0.338639 1 O g -1 16 0.301648 1 O py 33 -0.289067 1 O f -3 79 -0.275486 2 H f -3 109 -0.275486 3 H f -3 64 -0.240155 2 H py 94 -0.240155 3 H py Vector 94 Occ=0.000000D+00 E= 1.008330D+01 Symmetry=a2 MO Center= 1.1D-15, 1.7D-17, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.033034 1 O g -4 28 0.658043 1 O d -2 41 0.416386 1 O f -2 64 -0.384236 2 H py 94 0.384236 3 H py 81 -0.315814 2 H f -1 111 0.315814 3 H f -1 70 0.304515 2 H d -1 100 -0.304515 3 H d -1 18 0.295965 1 O d -2 Vector 95 Occ=0.000000D+00 E= 1.013201D+01 Symmetry=a1 MO Center= -2.4D-15, 5.0D-17, -5.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.965786 1 O g 4 4 -0.742078 1 O s 58 0.459278 2 H s 88 0.459278 3 H s 32 0.453079 1 O d 2 14 -0.447201 1 O pz 45 0.380639 1 O f 2 63 -0.368876 2 H px 93 0.368876 3 H px 51 0.336299 1 O g 0 Vector 96 Occ=0.000000D+00 E= 1.060051D+01 Symmetry=b1 MO Center= -4.4D-14, -1.4D-17, -3.1D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.595017 2 H s 88 -1.595017 3 H s 12 -1.231440 1 O px 54 -0.880216 1 O g 3 63 -0.683178 2 H px 93 -0.683178 3 H px 65 -0.667069 2 H pz 95 0.667069 3 H pz 66 -0.625515 2 H px 96 -0.625515 3 H px Vector 97 Occ=0.000000D+00 E= 1.072861D+01 Symmetry=a2 MO Center= -4.6D-15, -1.5D-16, -7.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.068806 1 O g -2 41 0.858953 1 O f -2 28 0.680806 1 O d -2 64 -0.551587 2 H py 94 0.551587 3 H py 18 0.477348 1 O d -2 69 0.475575 2 H d -2 99 0.475575 3 H d -2 79 -0.251472 2 H f -3 109 0.251472 3 H f -3 Vector 98 Occ=0.000000D+00 E= 1.084057D+01 Symmetry=a1 MO Center= 4.8D-14, 9.8D-17, -1.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.709952 1 O s 14 1.949156 1 O pz 57 -1.848567 2 H s 87 -1.848567 3 H s 5 1.540562 1 O s 63 1.274306 2 H px 93 -1.274306 3 H px 58 -1.128570 2 H s 88 -1.128570 3 H s 3 -0.967425 1 O s Vector 99 Occ=0.000000D+00 E= 1.094651D+01 Symmetry=b1 MO Center= 6.7D-15, 6.7D-17, -4.9D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.983703 1 O px 57 -1.436537 2 H s 87 1.436537 3 H s 58 -1.048032 2 H s 88 1.048032 3 H s 65 1.018528 2 H pz 95 -1.018528 3 H pz 39 0.997839 1 O f 3 63 0.968538 2 H px 93 0.968538 3 H px Vector 100 Occ=0.000000D+00 E= 1.095373D+01 Symmetry=b2 MO Center= 6.6D-15, -7.0D-17, -1.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.288227 1 O py 48 0.946046 1 O g -3 40 0.896883 1 O f -3 29 0.887855 1 O d -1 64 -0.753514 2 H py 94 -0.753514 3 H py 19 0.558264 1 O d -1 35 -0.473947 1 O f -1 42 0.374739 1 O f -1 70 0.366461 2 H d -1 Vector 101 Occ=0.000000D+00 E= 1.112538D+01 Symmetry=b2 MO Center= 1.2D-15, 4.8D-17, -1.9D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.007048 1 O f -1 42 -0.711618 1 O f -1 40 0.566670 1 O f -3 33 -0.527491 1 O f -3 50 -0.291542 1 O g -1 48 0.266107 1 O g -3 75 0.211053 2 H d -1 105 0.211053 3 H d -1 19 0.153071 1 O d -1 74 -0.152128 2 H d -2 Vector 102 Occ=0.000000D+00 E= 1.143873D+01 Symmetry=a1 MO Center= 4.1D-15, 7.8D-17, 6.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.451160 1 O s 58 -1.558885 2 H s 88 -1.558885 3 H s 5 1.301991 1 O s 65 1.273536 2 H pz 95 1.273536 3 H pz 11 1.007872 1 O pz 63 0.898736 2 H px 93 -0.898736 3 H px 57 -0.775430 2 H s Vector 103 Occ=0.000000D+00 E= 1.153485D+01 Symmetry=b2 MO Center= 3.8D-15, 4.3D-17, -7.2D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.973254 1 O f -3 10 0.627419 1 O py 13 -0.576363 1 O py 19 0.554097 1 O d -1 40 -0.496383 1 O f -3 35 0.372982 1 O f -1 7 -0.368460 1 O py 24 -0.285638 1 O d -1 42 -0.257514 1 O f -1 64 0.198381 2 H py Vector 104 Occ=0.000000D+00 E= 1.165976D+01 Symmetry=a2 MO Center= 9.4D-16, 1.1D-16, -8.5D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.164774 1 O f -2 41 -0.868033 1 O f -2 28 -0.530152 1 O d -2 18 0.424275 1 O d -2 64 0.401221 2 H py 94 -0.401221 3 H py 74 -0.229780 2 H d -2 104 -0.229780 3 H d -2 23 -0.212624 1 O d -2 75 -0.187437 2 H d -1 Vector 105 Occ=0.000000D+00 E= 1.166050D+01 Symmetry=a1 MO Center= -2.7D-16, 6.1D-17, -8.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.032676 1 O f 0 5 -0.880873 1 O s 4 -0.851762 1 O s 36 -0.781935 1 O f 0 11 -0.665276 1 O pz 30 0.629882 1 O d 0 51 0.631907 1 O g 0 32 -0.603085 1 O d 2 20 -0.468745 1 O d 0 8 0.430382 1 O pz Vector 106 Occ=0.000000D+00 E= 1.174797D+01 Symmetry=b1 MO Center= 1.3D-15, 8.1D-17, -2.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.285018 1 O f 1 63 -0.961469 2 H px 93 -0.961469 3 H px 37 -0.949238 1 O f 1 57 0.760096 2 H s 87 -0.760096 3 H s 31 0.690443 1 O d 1 52 0.650288 1 O g 1 58 0.644779 2 H s 88 -0.644779 3 H s Vector 107 Occ=0.000000D+00 E= 1.281875D+01 Symmetry=a1 MO Center= 1.8D-15, -1.0D-17, -5.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.299001 1 O pz 4 1.228172 1 O s 3 1.032560 1 O s 58 -0.882126 2 H s 88 -0.882126 3 H s 22 0.820758 1 O d 2 45 -0.761022 1 O f 2 14 -0.753880 1 O pz 65 0.631759 2 H pz 95 0.631759 3 H pz Vector 108 Occ=0.000000D+00 E= 1.304605D+01 Symmetry=b1 MO Center= 1.3D-14, 1.4D-17, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.084904 1 O px 65 1.339094 2 H pz 95 -1.339094 3 H pz 52 1.232769 1 O g 1 44 1.173792 1 O f 1 57 -0.970582 2 H s 87 0.970582 3 H s 46 -0.883045 1 O f 3 76 -0.816613 2 H d 0 106 0.816613 3 H d 0 Vector 109 Occ=0.000000D+00 E= 1.348020D+01 Symmetry=b2 MO Center= 5.1D-14, 7.4D-17, -1.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.271889 1 O py 24 1.792790 1 O d -1 64 -1.374580 2 H py 94 -1.374580 3 H py 19 -1.188905 1 O d -1 40 0.914529 1 O f -3 48 0.866672 1 O g -3 74 0.723647 2 H d -2 104 -0.723647 3 H d -2 29 0.614535 1 O d -1 Vector 110 Occ=0.000000D+00 E= 1.382340D+01 Symmetry=a2 MO Center= -6.1D-14, 2.1D-16, -2.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.119576 1 O d -2 64 -1.351201 2 H py 94 1.351201 3 H py 18 -1.311903 1 O d -2 41 1.187839 1 O f -2 28 0.832274 1 O d -2 74 0.708372 2 H d -2 104 0.708372 3 H d -2 75 0.568538 2 H d -1 105 -0.568538 3 H d -1 Vector 111 Occ=0.000000D+00 E= 1.386147D+01 Symmetry=a1 MO Center= -2.8D-14, 2.4D-17, -5.5D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.699885 1 O pz 4 2.173145 1 O s 25 2.095092 1 O d 0 63 1.468562 2 H px 93 -1.468562 3 H px 20 -1.258858 1 O d 0 30 1.013554 1 O d 0 57 -0.924501 2 H s 87 -0.924501 3 H s 5 0.845865 1 O s Vector 112 Occ=0.000000D+00 E= 1.396895D+01 Symmetry=b1 MO Center= -1.3D-14, -1.5D-16, 2.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.595600 1 O px 12 -1.806720 1 O px 31 1.427999 1 O d 1 21 -1.012396 1 O d 1 44 0.922973 1 O f 1 57 0.926595 2 H s 87 -0.926595 3 H s 6 -0.883049 1 O px 65 0.642293 2 H pz 95 -0.642293 3 H pz Vector 113 Occ=0.000000D+00 E= 1.561245D+01 Symmetry=a1 MO Center= 3.8D-14, 1.1D-17, 3.9D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.552841 1 O s 14 6.105326 1 O pz 5 5.695109 1 O s 57 -5.383658 2 H s 87 -5.383658 3 H s 58 -4.229740 2 H s 88 -4.229740 3 H s 3 -3.754725 1 O s 63 3.011764 2 H px 93 -3.011764 3 H px Vector 114 Occ=0.000000D+00 E= 1.597515D+01 Symmetry=b1 MO Center= -7.3D-15, 5.5D-18, 7.9D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.700999 1 O px 57 -4.756296 2 H s 87 4.756296 3 H s 26 -3.601181 1 O d 1 58 -3.497648 2 H s 88 3.497648 3 H s 63 2.853886 2 H px 93 2.853886 3 H px 31 -2.209537 1 O d 1 65 2.006839 2 H pz Vector 115 Occ=0.000000D+00 E= 4.238532D+01 Symmetry=a1 MO Center= 9.1D-17, -3.6D-19, -1.1D-01, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 12.807198 1 O s 1 11.809066 1 O s 4 -4.255935 1 O s 3 3.883141 1 O s 14 -2.349010 1 O pz 5 -2.147965 1 O s 57 1.518208 2 H s 87 1.518208 3 H s 58 1.403930 2 H s 88 1.403930 3 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13199502 moments of inertia (a.u.) ------------------ 2.278462978280 0.000000000000 0.000000000000 0.000000000000 6.467628258287 0.000000000000 0.000000000000 0.000000000000 4.189165280007 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.732819 0.529497 0.529497 -0.326174 2 2 0 0 -3.308344 -3.732492 -3.732492 4.156640 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -5.622752 -2.811376 -2.811376 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.746112 -3.396644 -3.396644 2.047176 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 NWChem DFT Gradient Module -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.258257 0.000000 0.000000 0.000000 2 H 1.441638 0.000000 0.869943 -0.000007 0.000000 -0.000000 3 H -1.441638 0.000000 0.869943 0.000007 0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.14 | 4.44 | ---------------------------------------- | WALL | 0.29 | 8.90 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -76.38328488 -4.8D-05 0.00001 0.00000 0.00423 0.01034 1524.7 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96872 -0.00001 2 Stretch 1 3 0.96872 -0.00001 3 Bend 2 1 3 103.90780 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f Symmetry analysis of basis -------------------------- a1 42 a2 17 b1 33 b2 23 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 Loading old vectors from job with title : Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 a1 13 b1 14 a2 15 b2 Time after variat. SCF: 1557.1 Time prior to 1st pass: 1557.2 Grid_pts file = ./H2O_VQZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 9 Max. recs in file = 5187844 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.10 26099718 Stack Space remaining (MW): 78.64 78642500 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3832855850 -8.55D+01 3.84D-07 1.08D-08 1585.4 d= 0,ls=0.0,diis 2 -76.3832855856 -5.88D-10 1.60D-07 2.97D-09 1601.6 Total DFT energy = -76.383285585629 One electron energy = -122.884772803259 Coulomb energy = 46.656965289173 Exchange-Corr. energy = -9.242486569459 Nuclear repulsion energy = 9.087008497916 Numeric. integr. density = 10.000000590240 Total iterative time = 44.5s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874433D+01 Symmetry=a1 MO Center= 2.3D-17, -4.7D-21, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001431 1 O s 3 0.040527 1 O s 4 -0.027790 1 O s Vector 2 Occ=2.000000D+00 E=-9.202813D-01 Symmetry=a1 MO Center= 2.0D-17, 4.3D-31, 7.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.473735 1 O s 2 0.293892 1 O s 3 0.249184 1 O s 5 0.195107 1 O s 57 0.085819 2 H s 87 0.085819 3 H s 14 0.070299 1 O pz 11 0.063405 1 O pz 58 0.057867 2 H s 88 0.057867 3 H s Vector 3 Occ=2.000000D+00 E=-4.735245D-01 Symmetry=b1 MO Center= -3.1D-15, -1.2D-15, 8.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.292736 1 O px 9 0.264281 1 O px 58 0.168289 2 H s 88 -0.168289 3 H s 6 0.150842 1 O px 57 0.146041 2 H s 87 -0.146041 3 H s 15 0.114917 1 O px 56 0.056350 2 H s 86 -0.056350 3 H s Vector 4 Occ=2.000000D+00 E=-3.352118D-01 Symmetry=a1 MO Center= 1.3D-16, 6.3D-16, -2.0D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.336841 1 O pz 11 0.284164 1 O pz 17 0.252411 1 O pz 4 -0.194860 1 O s 8 0.161168 1 O pz 5 -0.141471 1 O s 2 -0.121530 1 O s 3 -0.108296 1 O s 57 0.088143 2 H s 87 0.088143 3 H s Vector 5 Occ=2.000000D+00 E=-2.566598D-01 Symmetry=b2 MO Center= 1.0D-15, -5.2D-15, -9.5D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.380778 1 O py 10 0.328943 1 O py 16 0.310170 1 O py 7 0.184813 1 O py 67 0.031845 2 H py 97 0.031845 3 H py Vector 6 Occ=0.000000D+00 E=-6.035872D-03 Symmetry=a1 MO Center= 2.4D-15, 3.9D-15, 6.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.296730 1 O s 59 -0.787025 2 H s 89 -0.787025 3 H s 17 0.340212 1 O pz 58 -0.297735 2 H s 88 -0.297735 3 H s 14 0.215825 1 O pz 3 0.122478 1 O s 2 0.118983 1 O s 4 0.100780 1 O s Vector 7 Occ=0.000000D+00 E= 6.397939D-02 Symmetry=b1 MO Center= 3.7D-16, 2.4D-32, 6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.638250 2 H s 89 -1.638250 3 H s 15 -0.827705 1 O px 58 0.388801 2 H s 88 -0.388801 3 H s 12 -0.285328 1 O px 9 -0.166980 1 O px 66 -0.123592 2 H px 96 -0.123592 3 H px 6 -0.097343 1 O px Vector 8 Occ=0.000000D+00 E= 2.689532D-01 Symmetry=b1 MO Center= -4.0D-16, 6.6D-31, -2.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.124848 2 H s 88 -2.124848 3 H s 15 -1.303731 1 O px 59 -0.969329 2 H s 89 0.969329 3 H s 12 -0.726027 1 O px 31 0.336641 1 O d 1 57 0.254734 2 H s 87 -0.254734 3 H s 63 -0.197241 2 H px Vector 9 Occ=0.000000D+00 E= 3.027581D-01 Symmetry=a1 MO Center= -2.4D-16, -5.1D-16, 6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.113785 2 H s 88 2.113785 3 H s 5 -1.450352 1 O s 4 -0.814927 1 O s 59 -0.784940 2 H s 89 -0.784940 3 H s 17 -0.771954 1 O pz 14 -0.479357 1 O pz 68 -0.228427 2 H pz 98 -0.228427 3 H pz Vector 10 Occ=0.000000D+00 E= 3.117561D-01 Symmetry=a1 MO Center= -1.1D-14, -3.0D-15, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.754002 1 O s 58 -3.591902 2 H s 88 -3.591902 3 H s 17 3.010727 1 O pz 66 1.204778 2 H px 96 -1.204778 3 H px 68 0.962574 2 H pz 98 0.962574 3 H pz 4 0.934193 1 O s 59 -0.508653 2 H s Vector 11 Occ=0.000000D+00 E= 3.886145D-01 Symmetry=b2 MO Center= 1.8D-14, 6.1D-15, -4.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.172927 1 O py 13 -0.715398 1 O py 10 -0.170503 1 O py 7 -0.155741 1 O py 29 0.075689 1 O d -1 67 0.059807 2 H py 97 0.059807 3 H py 64 -0.035210 2 H py 94 -0.035210 3 H py 74 0.025474 2 H d -2 Vector 12 Occ=0.000000D+00 E= 4.318354D-01 Symmetry=a1 MO Center= -6.4D-16, -3.0D-16, 9.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.830819 1 O pz 58 -1.541779 2 H s 88 -1.541779 3 H s 5 1.374663 1 O s 66 0.793973 2 H px 96 -0.793973 3 H px 68 -0.735860 2 H pz 98 -0.735860 3 H pz 14 0.504211 1 O pz 30 0.440794 1 O d 0 Vector 13 Occ=0.000000D+00 E= 4.379520D-01 Symmetry=b1 MO Center= -5.8D-15, -9.1D-30, -2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.885746 1 O px 58 -3.025719 2 H s 88 3.025719 3 H s 59 -2.015784 2 H s 89 2.015784 3 H s 66 1.269749 2 H px 96 1.269749 3 H px 68 0.945828 2 H pz 98 -0.945828 3 H pz 31 -0.855568 1 O d 1 Vector 14 Occ=0.000000D+00 E= 4.782965D-01 Symmetry=a2 MO Center= -1.8D-14, 1.0D-15, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.031728 2 H py 97 -1.031728 3 H py 28 -0.176621 1 O d -2 64 -0.093191 2 H py 94 0.093191 3 H py 75 -0.081864 2 H d -1 105 0.081864 3 H d -1 74 -0.072087 2 H d -2 104 -0.072087 3 H d -2 41 -0.062567 1 O f -2 Vector 15 Occ=0.000000D+00 E= 5.406399D-01 Symmetry=b2 MO Center= 9.9D-15, 5.1D-15, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.514742 1 O py 67 -1.231777 2 H py 97 -1.231777 3 H py 13 0.225765 1 O py 29 0.152869 1 O d -1 74 0.131744 2 H d -2 104 -0.131744 3 H d -2 64 0.106237 2 H py 94 0.106237 3 H py 40 0.056396 1 O f -3 Vector 16 Occ=0.000000D+00 E= 6.428562D-01 Symmetry=a1 MO Center= -5.0D-15, -8.3D-15, -7.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.564599 1 O s 58 -3.480246 2 H s 88 -3.480246 3 H s 17 2.132820 1 O pz 14 1.274090 1 O pz 4 -1.172161 1 O s 66 0.929325 2 H px 96 -0.929325 3 H px 59 -0.617513 2 H s 89 -0.617513 3 H s Vector 17 Occ=0.000000D+00 E= 7.454395D-01 Symmetry=b1 MO Center= 4.5D-15, -9.3D-17, 3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.358677 1 O px 68 1.399052 2 H pz 98 -1.399052 3 H pz 58 -1.330895 2 H s 88 1.330895 3 H s 66 -0.874487 2 H px 96 -0.874487 3 H px 12 0.509991 1 O px 63 0.187954 2 H px 93 0.187954 3 H px Vector 18 Occ=0.000000D+00 E= 8.894646D-01 Symmetry=a1 MO Center= 4.5D-13, 3.7D-16, 4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.206544 1 O s 58 -4.417357 2 H s 88 -4.417357 3 H s 4 2.480901 1 O s 66 2.333769 2 H px 96 -2.333769 3 H px 68 1.945451 2 H pz 98 1.945451 3 H pz 14 1.675480 1 O pz 17 1.461982 1 O pz Vector 19 Occ=0.000000D+00 E= 9.240165D-01 Symmetry=b1 MO Center= -4.6D-13, -8.0D-17, 5.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.380936 2 H s 88 -2.380936 3 H s 66 -2.124177 2 H px 96 -2.124177 3 H px 68 -1.508819 2 H pz 98 1.508819 3 H pz 15 -1.313804 1 O px 59 1.305738 2 H s 89 -1.305738 3 H s 12 -1.239248 1 O px Vector 20 Occ=0.000000D+00 E= 1.132642D+00 Symmetry=b1 MO Center= -1.3D-14, 1.0D-29, -8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 8.362974 2 H s 88 -8.362974 3 H s 15 -4.021279 1 O px 12 -3.990917 1 O px 66 -2.972193 2 H px 96 -2.972193 3 H px 31 2.029824 1 O d 1 68 -1.996726 2 H pz 98 1.996726 3 H pz 63 -0.772873 2 H px Vector 21 Occ=0.000000D+00 E= 1.170672D+00 Symmetry=a1 MO Center= 1.1D-14, 5.8D-16, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.290076 1 O s 58 -7.468525 2 H s 88 -7.468525 3 H s 4 3.405793 1 O s 17 2.541510 1 O pz 14 2.307575 1 O pz 68 1.881295 2 H pz 98 1.881295 3 H pz 66 1.667551 2 H px 96 -1.667551 3 H px Vector 22 Occ=0.000000D+00 E= 1.220436D+00 Symmetry=b2 MO Center= 7.0D-13, -5.4D-16, -4.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.531766 1 O d -1 16 1.177157 1 O py 67 -1.101736 2 H py 97 -1.101736 3 H py 13 0.532326 1 O py 75 0.225488 2 H d -1 105 0.225488 3 H d -1 74 0.128184 2 H d -2 104 -0.128184 3 H d -2 40 0.122873 1 O f -3 Vector 23 Occ=0.000000D+00 E= 1.223290D+00 Symmetry=a2 MO Center= -7.2D-13, -2.2D-16, -2.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.802612 1 O d -2 67 -1.040399 2 H py 97 1.040399 3 H py 74 0.278427 2 H d -2 104 0.278427 3 H d -2 41 0.235223 1 O f -2 75 0.159977 2 H d -1 105 -0.159977 3 H d -1 64 -0.110900 2 H py 94 0.110900 3 H py Vector 24 Occ=0.000000D+00 E= 1.314610D+00 Symmetry=a1 MO Center= -1.8D-14, 1.1D-16, -1.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.424004 1 O s 58 -3.105224 2 H s 88 -3.105224 3 H s 17 2.396608 1 O pz 30 2.167022 1 O d 0 14 1.451217 1 O pz 66 1.316034 2 H px 96 -1.316034 3 H px 4 0.578757 1 O s 68 -0.513395 2 H pz Vector 25 Occ=0.000000D+00 E= 1.376169D+00 Symmetry=a1 MO Center= 1.3D-14, 2.2D-16, -8.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.961725 1 O s 58 -2.745361 2 H s 88 -2.745361 3 H s 17 2.064137 1 O pz 32 1.595972 1 O d 2 57 -0.996286 2 H s 87 -0.996286 3 H s 66 0.975838 2 H px 96 -0.975838 3 H px 68 0.818496 2 H pz Vector 26 Occ=0.000000D+00 E= 1.591891D+00 Symmetry=b1 MO Center= 1.0D-14, 2.9D-16, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -2.028539 1 O d 1 15 1.903984 1 O px 57 -1.535096 2 H s 87 1.535096 3 H s 59 -0.925140 2 H s 89 0.925140 3 H s 58 -0.491763 2 H s 88 0.491763 3 H s 66 0.318124 2 H px 96 0.318124 3 H px Vector 27 Occ=0.000000D+00 E= 1.787962D+00 Symmetry=b2 MO Center= -2.3D-14, 2.6D-16, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.916578 1 O d -1 74 0.645331 2 H d -2 104 -0.645331 3 H d -2 67 -0.510873 2 H py 97 -0.510873 3 H py 75 -0.445461 2 H d -1 105 -0.445461 3 H d -1 13 0.421112 1 O py 16 0.419406 1 O py 64 0.104375 2 H py Vector 28 Occ=0.000000D+00 E= 1.903984D+00 Symmetry=a1 MO Center= -4.9D-15, 1.7D-17, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.033204 1 O s 58 -2.323266 2 H s 88 -2.323266 3 H s 4 1.363621 1 O s 30 -0.884668 1 O d 0 66 0.838071 2 H px 96 -0.838071 3 H px 17 0.719653 1 O pz 77 0.683268 2 H d 1 107 -0.683268 3 H d 1 Vector 29 Occ=0.000000D+00 E= 1.996289D+00 Symmetry=a2 MO Center= -1.0D-14, -3.4D-15, 5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.788857 2 H py 94 -0.788857 3 H py 67 -0.770343 2 H py 97 0.770343 3 H py 75 0.526929 2 H d -1 105 -0.526929 3 H d -1 28 0.280757 1 O d -2 41 0.191747 1 O f -2 23 0.139009 1 O d -2 61 -0.091733 2 H py Vector 30 Occ=0.000000D+00 E= 2.065589D+00 Symmetry=b2 MO Center= 9.5D-15, -1.7D-15, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.119076 1 O py 10 -0.784295 1 O py 64 0.737514 2 H py 94 0.737514 3 H py 67 -0.533001 2 H py 97 -0.533001 3 H py 29 -0.280582 1 O d -1 16 -0.182623 1 O py 7 -0.171388 1 O py 75 0.151403 2 H d -1 Vector 31 Occ=0.000000D+00 E= 2.102029D+00 Symmetry=b1 MO Center= 1.3D-14, 2.1D-15, 4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.263562 1 O px 58 -1.183724 2 H s 88 1.183724 3 H s 76 -1.050823 2 H d 0 106 1.050823 3 H d 0 68 0.919922 2 H pz 98 -0.919922 3 H pz 31 0.702401 1 O d 1 15 0.607460 1 O px 57 0.463935 2 H s Vector 32 Occ=0.000000D+00 E= 2.214095D+00 Symmetry=a1 MO Center= -8.6D-12, 1.0D-15, 5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.570634 1 O s 68 1.193686 2 H pz 98 1.193686 3 H pz 58 -0.719581 2 H s 88 -0.719581 3 H s 76 -0.666234 2 H d 0 77 0.667321 2 H d 1 106 -0.666234 3 H d 0 107 -0.667321 3 H d 1 5 0.636528 1 O s Vector 33 Occ=0.000000D+00 E= 2.214482D+00 Symmetry=b1 MO Center= 8.7D-12, 2.2D-16, 2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.431659 1 O px 66 -1.169024 2 H px 96 -1.169024 3 H px 31 -1.083181 1 O d 1 63 0.878496 2 H px 93 0.878496 3 H px 68 0.829317 2 H pz 98 -0.829317 3 H pz 57 -0.725060 2 H s 87 0.725060 3 H s Vector 34 Occ=0.000000D+00 E= 2.242386D+00 Symmetry=b2 MO Center= -9.4D-15, -3.5D-16, 3.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.147028 1 O py 67 -1.100672 2 H py 97 -1.100672 3 H py 74 0.694248 2 H d -2 104 -0.694248 3 H d -2 75 0.686202 2 H d -1 105 0.686202 3 H d -1 29 0.655023 1 O d -1 10 0.509196 1 O py 13 0.367723 1 O py Vector 35 Occ=0.000000D+00 E= 2.307952D+00 Symmetry=a2 MO Center= 6.4D-14, 1.6D-15, 3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.764308 2 H d -2 104 0.764308 3 H d -2 64 0.523021 2 H py 94 -0.523021 3 H py 67 -0.494532 2 H py 97 0.494532 3 H py 75 -0.377202 2 H d -1 105 0.377202 3 H d -1 28 -0.316667 1 O d -2 41 0.188915 1 O f -2 Vector 36 Occ=0.000000D+00 E= 2.348617D+00 Symmetry=b1 MO Center= -9.4D-13, -1.9D-15, 5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 3.096115 2 H s 88 -3.096115 3 H s 66 -2.020285 2 H px 96 -2.020285 3 H px 68 -1.834565 2 H pz 98 1.834565 3 H pz 12 -1.466192 1 O px 15 -1.309195 1 O px 77 -0.876514 2 H d 1 107 -0.876514 3 H d 1 Vector 37 Occ=0.000000D+00 E= 2.381086D+00 Symmetry=a1 MO Center= 8.6D-13, 2.0D-16, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.722945 1 O s 58 -3.895679 2 H s 88 -3.895679 3 H s 4 3.818536 1 O s 66 2.412286 2 H px 96 -2.412286 3 H px 14 2.349351 1 O pz 68 1.447300 2 H pz 98 1.447300 3 H pz 17 1.079800 1 O pz Vector 38 Occ=0.000000D+00 E= 2.492744D+00 Symmetry=a1 MO Center= -5.1D-14, 6.2D-16, -1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.390308 1 O s 58 -4.502346 2 H s 88 -4.502346 3 H s 32 2.474420 1 O d 2 14 2.273372 1 O pz 4 1.837622 1 O s 68 1.629212 2 H pz 98 1.629212 3 H pz 30 -1.518694 1 O d 0 65 1.248446 2 H pz Vector 39 Occ=0.000000D+00 E= 2.540366D+00 Symmetry=a2 MO Center= 9.9D-14, 3.2D-16, 3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.204944 1 O d -2 75 1.138362 2 H d -1 105 -1.138362 3 H d -1 74 1.082632 2 H d -2 104 1.082632 3 H d -2 67 -1.041161 2 H py 97 1.041161 3 H py 64 -0.722311 2 H py 94 0.722311 3 H py 41 0.410347 1 O f -2 Vector 40 Occ=0.000000D+00 E= 2.673994D+00 Symmetry=b2 MO Center= -8.9D-14, -2.2D-17, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.904367 1 O py 29 1.408078 1 O d -1 74 1.015151 2 H d -2 104 -1.015151 3 H d -2 64 -0.745935 2 H py 94 -0.745935 3 H py 67 -0.714386 2 H py 75 0.711382 2 H d -1 97 -0.714386 3 H py 105 0.711382 3 H d -1 Vector 41 Occ=0.000000D+00 E= 2.794466D+00 Symmetry=b1 MO Center= 1.3D-13, 5.5D-16, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 5.565849 2 H s 88 -5.565849 3 H s 12 -4.077810 1 O px 66 -2.635679 2 H px 96 -2.635679 3 H px 31 2.270527 1 O d 1 15 -1.848240 1 O px 63 -1.122896 2 H px 93 -1.122896 3 H px 78 1.045107 2 H d 2 Vector 42 Occ=0.000000D+00 E= 2.941781D+00 Symmetry=b1 MO Center= 2.1D-14, 4.3D-16, 2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -6.542368 2 H s 88 6.542368 3 H s 12 6.242410 1 O px 15 2.743450 1 O px 31 -2.330523 1 O d 1 66 2.122313 2 H px 96 2.122313 3 H px 68 2.035151 2 H pz 98 -2.035151 3 H pz 63 1.714673 2 H px Vector 43 Occ=0.000000D+00 E= 2.966579D+00 Symmetry=a1 MO Center= -8.7D-15, 2.6D-17, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.679755 1 O s 14 4.410820 1 O pz 58 -3.021465 2 H s 88 -3.021465 3 H s 30 2.124698 1 O d 0 17 1.636059 1 O pz 63 1.339695 2 H px 93 -1.339695 3 H px 66 1.281472 2 H px 96 -1.281472 3 H px Vector 44 Occ=0.000000D+00 E= 3.063972D+00 Symmetry=a1 MO Center= 7.9D-15, -1.7D-16, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.724890 1 O s 4 6.659629 1 O s 58 -6.072832 2 H s 88 -6.072832 3 H s 14 4.238514 1 O pz 17 2.015858 1 O pz 66 1.987922 2 H px 96 -1.987922 3 H px 57 -1.700387 2 H s 63 1.692619 2 H px Vector 45 Occ=0.000000D+00 E= 3.229271D+00 Symmetry=b1 MO Center= -6.5D-14, -2.4D-16, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.093275 1 O px 31 -1.000868 1 O d 1 57 -0.998092 2 H s 87 0.998092 3 H s 78 0.898452 2 H d 2 108 -0.898452 3 H d 2 58 -0.865465 2 H s 88 0.865465 3 H s 9 -0.750840 1 O px 15 0.664461 1 O px Vector 46 Occ=0.000000D+00 E= 3.397384D+00 Symmetry=a1 MO Center= 5.9D-14, 1.1D-16, 7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.211606 1 O s 5 5.048858 1 O s 58 -4.969416 2 H s 88 -4.969416 3 H s 14 2.475872 1 O pz 3 -2.391748 1 O s 66 1.613830 2 H px 96 -1.613830 3 H px 68 1.374433 2 H pz 98 1.374433 3 H pz Vector 47 Occ=0.000000D+00 E= 3.558750D+00 Symmetry=b2 MO Center= -1.2D-14, -2.4D-16, -1.0D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.871262 1 O f -3 42 -0.722755 1 O f -1 24 -0.481206 1 O d -1 75 0.415056 2 H d -1 105 0.415056 3 H d -1 29 0.359454 1 O d -1 13 0.320440 1 O py 16 0.276171 1 O py 67 -0.275175 2 H py 97 -0.275175 3 H py Vector 48 Occ=0.000000D+00 E= 3.671490D+00 Symmetry=a2 MO Center= -2.8D-14, -3.4D-16, -1.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.733180 1 O d -2 41 1.115626 1 O f -2 23 -0.858103 1 O d -2 64 -0.662823 2 H py 94 0.662823 3 H py 67 -0.539234 2 H py 97 0.539234 3 H py 74 0.299487 2 H d -2 104 0.299487 3 H d -2 75 0.293732 2 H d -1 Vector 49 Occ=0.000000D+00 E= 3.744579D+00 Symmetry=b2 MO Center= 8.3D-15, -3.7D-16, -2.1D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.796556 1 O d -1 13 1.496458 1 O py 42 1.000828 1 O f -1 24 -0.809441 1 O d -1 74 0.694843 2 H d -2 104 -0.694843 3 H d -2 67 -0.689507 2 H py 97 -0.689507 3 H py 64 -0.674023 2 H py 94 -0.674023 3 H py Vector 50 Occ=0.000000D+00 E= 3.768835D+00 Symmetry=a1 MO Center= -3.9D-14, 3.4D-16, -1.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.018539 1 O d 0 14 1.555010 1 O pz 43 1.137573 1 O f 0 4 1.039766 1 O s 63 0.948041 2 H px 93 -0.948041 3 H px 58 -0.801265 2 H s 88 -0.801265 3 H s 32 -0.692178 1 O d 2 17 0.671019 1 O pz Vector 51 Occ=0.000000D+00 E= 4.000368D+00 Symmetry=b1 MO Center= -6.5D-16, 2.6D-16, -3.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.518749 1 O px 57 -2.658078 2 H s 87 2.658078 3 H s 31 -2.403986 1 O d 1 46 -1.306300 1 O f 3 9 -1.175008 1 O px 15 1.004425 1 O px 66 -0.869743 2 H px 96 -0.869743 3 H px 78 0.748368 2 H d 2 Vector 52 Occ=0.000000D+00 E= 4.023473D+00 Symmetry=a1 MO Center= -2.2D-14, 2.2D-16, -6.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.210715 1 O s 4 -1.794326 1 O s 32 1.521472 1 O d 2 57 -1.077005 2 H s 87 -1.077005 3 H s 27 -0.927691 1 O d 2 45 0.835423 1 O f 2 17 0.822047 1 O pz 3 -0.670196 1 O s 77 -0.651342 2 H d 1 Vector 53 Occ=0.000000D+00 E= 4.213714D+00 Symmetry=a1 MO Center= 8.1D-14, 1.2D-16, 2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.914440 1 O pz 4 1.928962 1 O s 30 1.504658 1 O d 0 63 1.341412 2 H px 93 -1.341412 3 H px 3 -1.274973 1 O s 57 -1.134437 2 H s 87 -1.134437 3 H s 76 0.773409 2 H d 0 106 0.773409 3 H d 0 Vector 54 Occ=0.000000D+00 E= 4.279682D+00 Symmetry=b2 MO Center= 1.7D-13, 2.0D-16, 5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.919705 1 O py 40 1.421199 1 O f -3 64 -1.377624 2 H py 94 -1.377624 3 H py 29 1.205861 1 O d -1 74 1.024280 2 H d -2 104 -1.024280 3 H d -2 75 0.830805 2 H d -1 105 0.830805 3 H d -1 24 0.788145 1 O d -1 Vector 55 Occ=0.000000D+00 E= 4.361983D+00 Symmetry=b1 MO Center= -2.2D-14, -5.2D-16, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.434261 1 O px 44 1.999390 1 O f 1 65 1.670768 2 H pz 95 -1.670768 3 H pz 31 1.467206 1 O d 1 58 -1.238164 2 H s 88 1.238164 3 H s 76 -1.172484 2 H d 0 106 1.172484 3 H d 0 26 -0.814902 1 O d 1 Vector 56 Occ=0.000000D+00 E= 4.450793D+00 Symmetry=a2 MO Center= -1.8D-13, 5.8D-16, 5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.745760 1 O f -2 28 1.702646 1 O d -2 64 -1.432447 2 H py 94 1.432447 3 H py 74 1.023956 2 H d -2 104 1.023956 3 H d -2 23 0.827219 1 O d -2 75 0.811417 2 H d -1 105 -0.811417 3 H d -1 67 -0.596004 2 H py Vector 57 Occ=0.000000D+00 E= 4.854711D+00 Symmetry=b1 MO Center= -1.1D-14, 1.9D-16, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.507801 1 O px 58 -3.782187 2 H s 88 3.782187 3 H s 63 2.416941 2 H px 93 2.416941 3 H px 57 -2.058419 2 H s 87 2.058419 3 H s 31 -1.896344 1 O d 1 26 -1.749808 1 O d 1 44 -1.442538 1 O f 1 Vector 58 Occ=0.000000D+00 E= 4.918119D+00 Symmetry=a1 MO Center= -7.7D-15, 2.4D-20, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.502471 1 O s 5 5.290268 1 O s 58 -4.209101 2 H s 88 -4.209101 3 H s 14 3.695423 1 O pz 3 -2.821627 1 O s 57 -2.574396 2 H s 87 -2.574396 3 H s 65 2.257951 2 H pz 95 2.257951 3 H pz Vector 59 Occ=0.000000D+00 E= 5.587360D+00 Symmetry=b2 MO Center= -3.3D-14, -1.7D-17, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.474292 2 H f -3 109 0.474292 3 H f -3 13 -0.418664 1 O py 80 -0.413056 2 H f -2 110 0.413056 3 H f -2 42 -0.347634 1 O f -1 64 0.298179 2 H py 94 0.298179 3 H py 81 0.278203 2 H f -1 111 0.278203 3 H f -1 Vector 60 Occ=0.000000D+00 E= 5.692036D+00 Symmetry=a1 MO Center= -9.5D-14, 8.8D-17, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.800035 1 O s 5 2.467366 1 O s 58 -1.849743 2 H s 88 -1.849743 3 H s 14 1.754320 1 O pz 3 -1.381667 1 O s 57 -1.216966 2 H s 87 -1.216966 3 H s 32 0.992713 1 O d 2 65 0.908935 2 H pz Vector 61 Occ=0.000000D+00 E= 5.852566D+00 Symmetry=a2 MO Center= 2.4D-14, -1.4D-16, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.586784 2 H f -1 111 -0.586784 3 H f -1 41 0.502107 1 O f -2 28 0.372265 1 O d -2 80 -0.366878 2 H f -2 110 -0.366878 3 H f -2 64 -0.342527 2 H py 94 0.342527 3 H py 74 0.195036 2 H d -2 104 0.195036 3 H d -2 Vector 62 Occ=0.000000D+00 E= 5.924621D+00 Symmetry=b1 MO Center= 7.2D-14, 4.6D-16, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.080824 1 O px 57 -0.590204 2 H s 87 0.590204 3 H s 31 -0.483562 1 O d 1 84 0.424850 2 H f 2 114 -0.424850 3 H f 2 63 0.398040 2 H px 93 0.398040 3 H px 85 0.361501 2 H f 3 115 0.361501 3 H f 3 Vector 63 Occ=0.000000D+00 E= 6.262025D+00 Symmetry=a2 MO Center= -3.2D-15, -3.8D-16, 4.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.542162 2 H f -3 109 -0.542162 3 H f -3 81 -0.309407 2 H f -1 111 0.309407 3 H f -1 80 -0.288522 2 H f -2 110 -0.288522 3 H f -2 28 0.184851 1 O d -2 69 -0.180691 2 H d -2 99 -0.180691 3 H d -2 64 -0.151402 2 H py Vector 64 Occ=0.000000D+00 E= 6.341106D+00 Symmetry=a1 MO Center= -1.1D-14, 3.8D-17, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.285906 1 O s 30 -1.139488 1 O d 0 43 -1.007248 1 O f 0 5 0.866817 1 O s 65 0.723882 2 H pz 95 0.723882 3 H pz 82 -0.618338 2 H f 0 112 -0.618338 3 H f 0 32 0.606165 1 O d 2 57 -0.518342 2 H s Vector 65 Occ=0.000000D+00 E= 6.591791D+00 Symmetry=b1 MO Center= 1.1D-14, 9.6D-17, 3.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.012690 2 H s 88 -1.012690 3 H s 12 -0.873318 1 O px 31 0.833758 1 O d 1 15 -0.633393 1 O px 63 -0.600547 2 H px 93 -0.600547 3 H px 85 -0.516956 2 H f 3 115 -0.516956 3 H f 3 46 -0.492081 1 O f 3 Vector 66 Occ=0.000000D+00 E= 6.769425D+00 Symmetry=b1 MO Center= 2.9D-14, -1.5D-16, 3.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.681016 1 O d 1 44 0.632700 1 O f 1 68 0.604814 2 H pz 98 -0.604814 3 H pz 83 -0.594236 2 H f 1 113 -0.594236 3 H f 1 62 0.522360 2 H pz 92 -0.522360 3 H pz 57 0.489385 2 H s 76 -0.491225 2 H d 0 Vector 67 Occ=0.000000D+00 E= 6.847319D+00 Symmetry=b2 MO Center= 1.1D-13, 9.6D-21, 3.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.239174 1 O py 40 0.751109 1 O f -3 61 -0.572045 2 H py 91 -0.572045 3 H py 81 -0.533497 2 H f -1 111 -0.533497 3 H f -1 67 -0.505403 2 H py 97 -0.505403 3 H py 75 0.495672 2 H d -1 105 0.495672 3 H d -1 Vector 68 Occ=0.000000D+00 E= 6.917482D+00 Symmetry=b2 MO Center= 7.9D-14, -1.4D-17, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.729559 1 O f -1 13 0.713950 1 O py 81 0.586734 2 H f -1 111 0.586734 3 H f -1 29 0.565631 1 O d -1 79 -0.543212 2 H f -3 109 -0.543212 3 H f -3 74 0.483736 2 H d -2 104 -0.483736 3 H d -2 24 0.460570 1 O d -1 Vector 69 Occ=0.000000D+00 E= 6.978687D+00 Symmetry=a2 MO Center= -1.6D-13, -2.9D-16, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.778861 2 H py 91 0.778861 3 H py 23 0.727881 1 O d -2 67 -0.578285 2 H py 97 0.578285 3 H py 80 -0.531924 2 H f -2 110 -0.531924 3 H f -2 41 0.476879 1 O f -2 74 0.454214 2 H d -2 104 0.454214 3 H d -2 Vector 70 Occ=0.000000D+00 E= 7.037648D+00 Symmetry=a1 MO Center= 4.5D-14, 3.5D-17, 4.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.307036 1 O s 5 0.902192 1 O s 60 0.631462 2 H px 63 -0.633557 2 H px 90 -0.631462 3 H px 93 0.633557 3 H px 66 0.553735 2 H px 96 -0.553735 3 H px 4 -0.488216 1 O s 85 -0.425524 2 H f 3 Vector 71 Occ=0.000000D+00 E= 7.115598D+00 Symmetry=b1 MO Center= 4.8D-13, 7.5D-16, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.425090 1 O px 57 -0.882283 2 H s 87 0.882283 3 H s 9 -0.871933 1 O px 76 -0.871581 2 H d 0 106 0.871581 3 H d 0 82 0.705792 2 H f 0 112 -0.705792 3 H f 0 44 0.700251 1 O f 1 46 -0.680974 1 O f 3 Vector 72 Occ=0.000000D+00 E= 7.145748D+00 Symmetry=a1 MO Center= -5.2D-13, -6.9D-17, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.860118 1 O s 14 1.852635 1 O pz 58 -1.158458 2 H s 88 -1.158458 3 H s 4 1.021060 1 O s 3 -0.836271 1 O s 25 0.748874 1 O d 0 62 -0.683295 2 H pz 92 -0.683295 3 H pz 83 0.649308 2 H f 1 Vector 73 Occ=0.000000D+00 E= 7.555880D+00 Symmetry=b1 MO Center= 1.4D-14, -1.6D-16, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.921882 2 H s 88 -0.921882 3 H s 57 0.884845 2 H s 87 -0.884845 3 H s 31 0.840765 1 O d 1 66 -0.803303 2 H px 96 -0.803303 3 H px 65 0.711545 2 H pz 95 -0.711545 3 H pz 15 -0.647073 1 O px Vector 74 Occ=0.000000D+00 E= 7.562326D+00 Symmetry=b2 MO Center= 1.9D-14, 4.9D-17, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.384171 1 O py 75 0.795116 2 H d -1 105 0.795116 3 H d -1 70 -0.755014 2 H d -1 100 -0.755014 3 H d -1 64 -0.524088 2 H py 94 -0.524088 3 H py 29 0.465684 1 O d -1 74 0.440789 2 H d -2 104 -0.440789 3 H d -2 Vector 75 Occ=0.000000D+00 E= 7.633456D+00 Symmetry=b2 MO Center= 2.0D-13, -5.4D-17, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.587493 1 O py 74 0.968282 2 H d -2 104 -0.968282 3 H d -2 29 0.874146 1 O d -1 64 -0.737745 2 H py 69 -0.737714 2 H d -2 94 -0.737745 3 H py 99 0.737714 3 H d -2 67 -0.439462 2 H py 97 -0.439462 3 H py Vector 76 Occ=0.000000D+00 E= 7.666108D+00 Symmetry=a1 MO Center= -8.5D-14, 1.9D-16, 4.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.225446 1 O s 4 0.868410 1 O s 58 -0.851623 2 H s 88 -0.851623 3 H s 65 0.624150 2 H pz 95 0.624150 3 H pz 25 -0.527070 1 O d 0 30 -0.525549 1 O d 0 72 -0.487068 2 H d 1 102 0.487068 3 H d 1 Vector 77 Occ=0.000000D+00 E= 7.708538D+00 Symmetry=a2 MO Center= -2.8D-13, -3.4D-15, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.171178 1 O d -2 74 0.968274 2 H d -2 104 0.968274 3 H d -2 64 -0.951855 2 H py 94 0.951855 3 H py 75 0.822726 2 H d -1 105 -0.822726 3 H d -1 23 0.560764 1 O d -2 67 -0.528183 2 H py 97 0.528183 3 H py Vector 78 Occ=0.000000D+00 E= 7.810686D+00 Symmetry=b1 MO Center= 1.7D-12, 2.1D-15, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.001401 1 O px 58 -1.897651 2 H s 88 1.897651 3 H s 66 1.096061 2 H px 96 1.096061 3 H px 57 -0.875426 2 H s 87 0.875426 3 H s 15 0.781303 1 O px 68 0.626066 2 H pz 98 -0.626066 3 H pz Vector 79 Occ=0.000000D+00 E= 7.820413D+00 Symmetry=a1 MO Center= -1.6D-12, -9.9D-17, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.602747 1 O s 5 3.328541 1 O s 3 -1.963198 1 O s 58 -1.737006 2 H s 88 -1.737006 3 H s 14 1.650589 1 O pz 57 -1.625164 2 H s 87 -1.625164 3 H s 32 1.250769 1 O d 2 68 0.820794 2 H pz Vector 80 Occ=0.000000D+00 E= 7.890951D+00 Symmetry=a2 MO Center= 4.5D-14, 9.5D-16, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.672614 2 H d -1 100 -0.672614 3 H d -1 69 -0.511851 2 H d -2 99 -0.511851 3 H d -2 74 0.493424 2 H d -2 104 0.493424 3 H d -2 75 -0.395526 2 H d -1 105 0.395526 3 H d -1 79 -0.295323 2 H f -3 109 0.295323 3 H f -3 Vector 81 Occ=0.000000D+00 E= 7.940580D+00 Symmetry=a1 MO Center= -2.4D-14, -4.7D-17, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.579039 1 O pz 4 1.782987 1 O s 30 1.395049 1 O d 0 76 1.153392 2 H d 0 106 1.153392 3 H d 0 63 1.044622 2 H px 93 -1.044622 3 H px 5 1.003173 1 O s 57 -0.742141 2 H s 87 -0.742141 3 H s Vector 82 Occ=0.000000D+00 E= 8.145393D+00 Symmetry=b1 MO Center= -5.3D-14, 5.4D-18, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.029577 2 H s 88 -1.029577 3 H s 77 -0.900886 2 H d 1 107 -0.900886 3 H d 1 63 -0.814751 2 H px 93 -0.814751 3 H px 9 -0.773092 1 O px 68 -0.748815 2 H pz 98 0.748815 3 H pz 15 -0.682676 1 O px Vector 83 Occ=0.000000D+00 E= 8.289426D+00 Symmetry=b2 MO Center= -3.9D-15, 1.1D-16, 2.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.874822 1 O py 64 -1.986612 2 H py 94 -1.986612 3 H py 29 1.100897 1 O d -1 61 1.052102 2 H py 91 1.052102 3 H py 40 0.916969 1 O f -3 74 0.879241 2 H d -2 104 -0.879241 3 H d -2 24 0.759980 1 O d -1 Vector 84 Occ=0.000000D+00 E= 8.376070D+00 Symmetry=a1 MO Center= 3.8D-14, -3.4D-17, 3.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.958599 1 O s 58 -2.594812 2 H s 88 -2.594812 3 H s 5 2.367236 1 O s 77 1.171844 2 H d 1 107 -1.171844 3 H d 1 66 1.120409 2 H px 96 -1.120409 3 H px 3 1.113449 1 O s 11 0.922112 1 O pz Vector 85 Occ=0.000000D+00 E= 8.383545D+00 Symmetry=a2 MO Center= 7.2D-15, -3.0D-17, 2.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.792203 2 H py 94 -1.792203 3 H py 28 -1.247645 1 O d -2 41 -1.179364 1 O f -2 23 -1.024321 1 O d -2 61 -0.908471 2 H py 91 0.908471 3 H py 74 -0.698591 2 H d -2 104 -0.698591 3 H d -2 75 -0.665398 2 H d -1 Vector 86 Occ=0.000000D+00 E= 8.668874D+00 Symmetry=b1 MO Center= 6.7D-14, 2.5D-16, 3.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.006949 1 O px 65 1.688854 2 H pz 95 -1.688854 3 H pz 58 -1.617872 2 H s 88 1.617872 3 H s 44 1.420080 1 O f 1 77 0.958042 2 H d 1 107 0.958042 3 H d 1 62 -0.844918 2 H pz 92 0.844918 3 H pz Vector 87 Occ=0.000000D+00 E= 8.776020D+00 Symmetry=a1 MO Center= 1.3D-14, 7.2D-18, 1.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.999023 1 O pz 30 1.281245 1 O d 0 65 -1.163724 2 H pz 95 -1.163724 3 H pz 63 0.942317 2 H px 93 -0.942317 3 H px 5 0.821388 1 O s 25 0.732979 1 O d 0 76 0.651102 2 H d 0 106 0.651102 3 H d 0 Vector 88 Occ=0.000000D+00 E= 8.908037D+00 Symmetry=b1 MO Center= -1.2D-13, -5.5D-17, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.315458 2 H s 88 -2.315458 3 H s 63 -1.686338 2 H px 93 -1.686338 3 H px 78 1.405487 2 H d 2 108 -1.405487 3 H d 2 66 -1.292051 2 H px 96 -1.292051 3 H px 60 0.961726 2 H px 90 0.961726 3 H px Vector 89 Occ=0.000000D+00 E= 9.284171D+00 Symmetry=a1 MO Center= 4.0D-13, 3.5D-17, -6.3D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.793033 1 O s 5 7.535289 1 O s 14 6.246197 1 O pz 58 -4.531463 2 H s 88 -4.531463 3 H s 57 -4.375425 2 H s 87 -4.375425 3 H s 3 -2.949102 1 O s 63 2.335403 2 H px 93 -2.335403 3 H px Vector 90 Occ=0.000000D+00 E= 9.392460D+00 Symmetry=b1 MO Center= -3.5D-13, -2.3D-17, -1.8D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.035279 1 O px 57 -4.771943 2 H s 87 4.771943 3 H s 58 -3.551143 2 H s 88 3.551143 3 H s 31 -3.321673 1 O d 1 63 1.962282 2 H px 93 1.962282 3 H px 65 1.902590 2 H pz 95 -1.902590 3 H pz Vector 91 Occ=0.000000D+00 E= 9.636416D+00 Symmetry=b2 MO Center= 2.0D-15, 1.7D-17, 3.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.920172 1 O g -1 10 -0.590915 1 O py 13 0.546842 1 O py 7 0.410437 1 O py 29 0.400200 1 O d -1 42 0.400121 1 O f -1 79 -0.272551 2 H f -3 109 -0.272551 3 H f -3 48 0.267954 1 O g -3 69 0.233885 2 H d -2 Vector 92 Occ=0.000000D+00 E= 9.804665D+00 Symmetry=a1 MO Center= 1.1D-14, -1.3D-16, 5.5D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.505230 1 O pz 5 2.187663 1 O s 4 1.361287 1 O s 30 1.304796 1 O d 0 58 -1.230777 2 H s 88 -1.230777 3 H s 63 1.056287 2 H px 93 -1.056287 3 H px 11 -0.772150 1 O pz 57 -0.773496 2 H s Vector 93 Occ=0.000000D+00 E= 9.822725D+00 Symmetry=b2 MO Center= -2.0D-15, 8.2D-17, -6.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.597616 1 O py 7 -1.199431 1 O py 13 -0.529470 1 O py 50 0.338477 1 O g -1 16 0.301651 1 O py 33 -0.289064 1 O f -3 79 -0.275433 2 H f -3 109 -0.275433 3 H f -3 64 -0.240100 2 H py 94 -0.240100 3 H py Vector 94 Occ=0.000000D+00 E= 1.008334D+01 Symmetry=a2 MO Center= 1.5D-15, -2.9D-17, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.033035 1 O g -4 28 0.658073 1 O d -2 41 0.416395 1 O f -2 64 -0.384254 2 H py 94 0.384254 3 H py 81 -0.315802 2 H f -1 111 0.315802 3 H f -1 70 0.304517 2 H d -1 100 -0.304517 3 H d -1 18 0.295985 1 O d -2 Vector 95 Occ=0.000000D+00 E= 1.013201D+01 Symmetry=a1 MO Center= -1.7D-15, 5.0D-17, -5.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.965822 1 O g 4 4 -0.741968 1 O s 58 0.459320 2 H s 88 0.459320 3 H s 32 0.453135 1 O d 2 14 -0.447287 1 O pz 45 0.380673 1 O f 2 63 -0.368900 2 H px 93 0.368900 3 H px 51 0.336207 1 O g 0 Vector 96 Occ=0.000000D+00 E= 1.060048D+01 Symmetry=b1 MO Center= -2.8D-14, 2.8D-17, -3.1D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.595037 2 H s 88 -1.595037 3 H s 12 -1.231564 1 O px 54 -0.880224 1 O g 3 63 -0.683209 2 H px 93 -0.683209 3 H px 65 -0.667138 2 H pz 95 0.667138 3 H pz 66 -0.625516 2 H px 96 -0.625516 3 H px Vector 97 Occ=0.000000D+00 E= 1.072858D+01 Symmetry=a2 MO Center= -5.9D-15, -2.5D-17, -7.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.068807 1 O g -2 41 0.858928 1 O f -2 28 0.680787 1 O d -2 64 -0.551580 2 H py 94 0.551580 3 H py 18 0.477334 1 O d -2 69 0.475576 2 H d -2 99 0.475576 3 H d -2 79 -0.251495 2 H f -3 109 0.251495 3 H f -3 Vector 98 Occ=0.000000D+00 E= 1.084056D+01 Symmetry=a1 MO Center= 5.2D-14, -9.6D-17, -1.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.710229 1 O s 14 1.949232 1 O pz 57 -1.848612 2 H s 87 -1.848612 3 H s 5 1.540748 1 O s 63 1.274430 2 H px 93 -1.274430 3 H px 58 -1.128747 2 H s 88 -1.128747 3 H s 3 -0.967455 1 O s Vector 99 Occ=0.000000D+00 E= 1.094649D+01 Symmetry=b1 MO Center= -3.3D-14, 1.2D-16, -4.9D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.983619 1 O px 57 -1.436494 2 H s 87 1.436494 3 H s 58 -1.047911 2 H s 88 1.047911 3 H s 65 1.018458 2 H pz 95 -1.018458 3 H pz 39 0.997853 1 O f 3 63 0.968491 2 H px 93 0.968491 3 H px Vector 100 Occ=0.000000D+00 E= 1.095374D+01 Symmetry=b2 MO Center= 6.3D-15, 3.4D-17, -1.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.288246 1 O py 48 0.946041 1 O g -3 40 0.896903 1 O f -3 29 0.887859 1 O d -1 64 -0.753522 2 H py 94 -0.753522 3 H py 19 0.558285 1 O d -1 35 -0.473937 1 O f -1 42 0.374729 1 O f -1 70 0.366449 2 H d -1 Vector 101 Occ=0.000000D+00 E= 1.112537D+01 Symmetry=b2 MO Center= 1.1D-15, -1.4D-16, -1.9D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.007085 1 O f -1 42 -0.711631 1 O f -1 40 0.566633 1 O f -3 33 -0.527403 1 O f -3 50 -0.291537 1 O g -1 48 0.266105 1 O g -3 75 0.211050 2 H d -1 105 0.211050 3 H d -1 19 0.153111 1 O d -1 74 -0.152132 2 H d -2 Vector 102 Occ=0.000000D+00 E= 1.143866D+01 Symmetry=a1 MO Center= 2.1D-14, 3.4D-16, 6.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.450948 1 O s 58 -1.558729 2 H s 88 -1.558729 3 H s 5 1.301777 1 O s 65 1.273496 2 H pz 95 1.273496 3 H pz 11 1.007909 1 O pz 63 0.898659 2 H px 93 -0.898659 3 H px 57 -0.775356 2 H s Vector 103 Occ=0.000000D+00 E= 1.153484D+01 Symmetry=b2 MO Center= 4.1D-15, 9.6D-17, -7.2D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.973303 1 O f -3 10 0.627404 1 O py 13 -0.576353 1 O py 19 0.554080 1 O d -1 40 -0.496436 1 O f -3 35 0.372892 1 O f -1 7 -0.368451 1 O py 24 -0.285634 1 O d -1 42 -0.257440 1 O f -1 64 0.198377 2 H py Vector 104 Occ=0.000000D+00 E= 1.165973D+01 Symmetry=a2 MO Center= 7.6D-16, 1.6D-16, -8.5D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.164783 1 O f -2 41 -0.868056 1 O f -2 28 -0.530180 1 O d -2 18 0.424241 1 O d -2 64 0.401235 2 H py 94 -0.401235 3 H py 74 -0.229797 2 H d -2 104 -0.229797 3 H d -2 23 -0.212604 1 O d -2 75 -0.187429 2 H d -1 Vector 105 Occ=0.000000D+00 E= 1.166045D+01 Symmetry=a1 MO Center= 1.8D-15, 2.1D-17, -8.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.032635 1 O f 0 5 -0.881030 1 O s 4 -0.851758 1 O s 36 -0.781866 1 O f 0 11 -0.665159 1 O pz 30 0.629795 1 O d 0 51 0.631923 1 O g 0 32 -0.603105 1 O d 2 20 -0.468794 1 O d 0 8 0.430337 1 O pz Vector 106 Occ=0.000000D+00 E= 1.174800D+01 Symmetry=b1 MO Center= -1.3D-15, 6.4D-17, -2.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.285061 1 O f 1 63 -0.961471 2 H px 93 -0.961471 3 H px 37 -0.949269 1 O f 1 57 0.760034 2 H s 87 -0.760034 3 H s 31 0.690475 1 O d 1 52 0.650287 1 O g 1 58 0.644791 2 H s 88 -0.644791 3 H s Vector 107 Occ=0.000000D+00 E= 1.281872D+01 Symmetry=a1 MO Center= -8.7D-15, -2.1D-17, -5.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.298959 1 O pz 4 1.228138 1 O s 3 1.032529 1 O s 58 -0.882103 2 H s 88 -0.882103 3 H s 22 0.820761 1 O d 2 45 -0.761035 1 O f 2 14 -0.753895 1 O pz 65 0.631731 2 H pz 95 0.631731 3 H pz Vector 108 Occ=0.000000D+00 E= 1.304597D+01 Symmetry=b1 MO Center= 3.3D-14, 1.8D-17, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.084873 1 O px 65 1.339052 2 H pz 95 -1.339052 3 H pz 52 1.232753 1 O g 1 44 1.173824 1 O f 1 57 -0.970603 2 H s 87 0.970603 3 H s 46 -0.883072 1 O f 3 76 -0.816585 2 H d 0 106 0.816585 3 H d 0 Vector 109 Occ=0.000000D+00 E= 1.348014D+01 Symmetry=b2 MO Center= 4.9D-14, 1.4D-16, -1.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.271859 1 O py 24 1.792738 1 O d -1 64 -1.374558 2 H py 94 -1.374558 3 H py 19 -1.188895 1 O d -1 40 0.914560 1 O f -3 48 0.866680 1 O g -3 74 0.723652 2 H d -2 104 -0.723652 3 H d -2 29 0.614501 1 O d -1 Vector 110 Occ=0.000000D+00 E= 1.382337D+01 Symmetry=a2 MO Center= -5.6D-14, -1.7D-16, -2.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.119570 1 O d -2 64 -1.351171 2 H py 94 1.351171 3 H py 18 -1.311915 1 O d -2 41 1.187809 1 O f -2 28 0.832270 1 O d -2 74 0.708374 2 H d -2 104 0.708374 3 H d -2 75 0.568512 2 H d -1 105 -0.568512 3 H d -1 Vector 111 Occ=0.000000D+00 E= 1.386139D+01 Symmetry=a1 MO Center= -4.0D-14, 2.3D-17, -5.5D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.699854 1 O pz 4 2.173192 1 O s 25 2.095019 1 O d 0 63 1.468526 2 H px 93 -1.468526 3 H px 20 -1.258843 1 O d 0 30 1.013480 1 O d 0 57 -0.924531 2 H s 87 -0.924531 3 H s 5 0.845837 1 O s Vector 112 Occ=0.000000D+00 E= 1.396889D+01 Symmetry=b1 MO Center= -3.3D-15, 2.3D-16, 2.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.595642 1 O px 12 -1.806660 1 O px 31 1.427966 1 O d 1 21 -1.012370 1 O d 1 44 0.922926 1 O f 1 57 0.926552 2 H s 87 -0.926552 3 H s 6 -0.883081 1 O px 65 0.642311 2 H pz 95 -0.642311 3 H pz Vector 113 Occ=0.000000D+00 E= 1.561245D+01 Symmetry=a1 MO Center= 5.0D-13, 8.6D-18, 3.9D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.552630 1 O s 14 6.105053 1 O pz 5 5.695062 1 O s 57 -5.383536 2 H s 87 -5.383536 3 H s 58 -4.229710 2 H s 88 -4.229710 3 H s 3 -3.754700 1 O s 63 3.011778 2 H px 93 -3.011778 3 H px Vector 114 Occ=0.000000D+00 E= 1.597508D+01 Symmetry=b1 MO Center= -5.3D-13, -7.4D-18, 7.9D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.701045 1 O px 57 -4.756200 2 H s 87 4.756200 3 H s 26 -3.601111 1 O d 1 58 -3.497611 2 H s 88 3.497611 3 H s 63 2.853907 2 H px 93 2.853907 3 H px 31 -2.209509 1 O d 1 65 2.006734 2 H pz Vector 115 Occ=0.000000D+00 E= 4.238526D+01 Symmetry=a1 MO Center= 6.5D-16, 8.2D-19, -1.1D-01, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 12.807182 1 O s 1 11.809053 1 O s 4 -4.255935 1 O s 3 3.883118 1 O s 14 -2.348949 1 O pz 5 -2.148016 1 O s 57 1.518193 2 H s 87 1.518193 3 H s 58 1.403968 2 H s 88 1.403968 3 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13197985 moments of inertia (a.u.) ------------------ 2.278352552486 0.000000000000 0.000000000000 0.000000000000 6.467701746589 0.000000000000 0.000000000000 0.000000000000 4.189349194103 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.732747 0.529397 0.529397 -0.326046 2 2 0 0 -3.308225 -3.732523 -3.732523 4.156822 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.622724 -2.811362 -2.811362 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.746119 -3.396594 -3.396594 2.047069 Line search: step= 1.00 grad=-4.0D-10 hess=-7.0D-07 energy= -76.383286 mode=accept new step= 1.00 predicted energy= -76.383286 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.13665431 2 H 1.0000 0.76289872 0.00000000 0.46034905 3 H 1.0000 -0.76289872 0.00000000 0.46034905 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0870084979 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3260464049 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f Symmetry analysis of basis -------------------------- a1 42 a2 17 b1 33 b2 23 The DFT is already converged Total DFT energy = -76.383285585629 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 NWChem DFT Gradient Module -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.258239 0.000000 0.000000 0.000009 2 H 1.441670 0.000000 0.869934 -0.000004 0.000000 -0.000004 3 H -1.441670 0.000000 0.869934 0.000004 0.000000 -0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.13 | 4.50 | ---------------------------------------- | WALL | 0.27 | 9.00 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.38328559 -7.0D-07 0.00001 0.00000 0.00002 0.00003 1647.0 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96872 -0.00001 2 Stretch 1 3 0.96872 -0.00001 3 Bend 2 1 3 103.91037 0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.38328559 -7.0D-07 0.00001 0.00000 0.00002 0.00003 1647.0 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96872 -0.00001 2 Stretch 1 3 0.96872 -0.00001 3 Bend 2 1 3 103.91037 0.00000 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.13665431 2 H 1.0000 0.76289872 0.00000000 0.46034905 3 H 1.0000 -0.76289872 0.00000000 0.46034905 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0870084979 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3260464049 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96872 -0.00128 2 Stretch 1 3 0.96872 -0.00128 3 Bend 2 1 3 103.91037 -5.56063 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83062 | 0.96872 3 H | 1 O | 1.83062 | 0.96872 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 103.91 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Task times cpu: 393.3s wall: 1646.0s NWChem Input Module ------------------- NWChem Property Module ---------------------- NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVQZ 15 55 5s4p3d2f1g H cc-pVQZ 10 30 4s3p2d1f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 115 number of shells: 35 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- O 0.60 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 139 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 30 iters 30 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 Loading old vectors from job with title : Time after variat. SCF: 1676.7 Time prior to 1st pass: 1676.7 Grid_pts file = ./H2O_VQZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 12 Max. recs in file = 5187844 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.06 26062878 Stack Space remaining (MW): 78.64 78642500 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3832855894 -8.55D+01 4.40D-08 4.89D-11 1701.2 d= 0,ls=0.0,diis 2 -76.3832855894 8.61D-12 2.97D-08 1.56D-10 1713.9 Total DFT energy = -76.383285589376 One electron energy = -122.884765249979 Coulomb energy = 46.656955746896 Exchange-Corr. energy = -9.242484584210 Nuclear repulsion energy = 9.087008497916 Numeric. integr. density = 10.000000594584 Total iterative time = 37.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874433D+01 MO Center= -1.6D-13, -8.0D-15, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.001431 1 O s 3 0.040527 1 O s 4 -0.027790 1 O s Vector 2 Occ=2.000000D+00 E=-9.202820D-01 MO Center= 5.2D-10, -1.3D-12, 7.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.473735 1 O s 2 0.293892 1 O s 3 0.249184 1 O s 5 0.195107 1 O s 57 0.085819 2 H s 87 0.085819 3 H s 14 0.070299 1 O pz 11 0.063406 1 O pz 58 0.057867 2 H s 88 0.057867 3 H s Vector 3 Occ=2.000000D+00 E=-4.735250D-01 MO Center= 1.4D-10, 3.9D-12, 8.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.292736 1 O px 9 0.264281 1 O px 58 0.168289 2 H s 88 -0.168289 3 H s 6 0.150842 1 O px 57 0.146041 2 H s 87 -0.146041 3 H s 15 0.114917 1 O px 56 0.056350 2 H s 86 -0.056350 3 H s Vector 4 Occ=2.000000D+00 E=-3.352122D-01 MO Center= -3.8D-10, 8.7D-12, -2.0D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.336841 1 O pz 11 0.284164 1 O pz 17 0.252411 1 O pz 4 -0.194861 1 O s 8 0.161168 1 O pz 5 -0.141472 1 O s 2 -0.121530 1 O s 3 -0.108296 1 O s 57 0.088143 2 H s 87 0.088143 3 H s Vector 5 Occ=2.000000D+00 E=-2.566605D-01 MO Center= 8.0D-12, -2.7D-12, -9.5D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.380778 1 O py 10 0.328943 1 O py 16 0.310170 1 O py 7 0.184813 1 O py 67 0.031845 2 H py 97 0.031845 3 H py Vector 6 Occ=0.000000D+00 E=-6.036080D-03 MO Center= -4.4D-09, -2.4D-11, 6.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.296728 1 O s 59 -0.787024 2 H s 89 -0.787024 3 H s 17 0.340211 1 O pz 58 -0.297734 2 H s 88 -0.297734 3 H s 14 0.215825 1 O pz 3 0.122478 1 O s 2 0.118983 1 O s 4 0.100780 1 O s Vector 7 Occ=0.000000D+00 E= 6.397923D-02 MO Center= 6.1D-09, 6.7D-11, 6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.638249 2 H s 89 -1.638249 3 H s 15 -0.827704 1 O px 58 0.388802 2 H s 88 -0.388802 3 H s 12 -0.285328 1 O px 9 -0.166980 1 O px 66 -0.123592 2 H px 96 -0.123592 3 H px 6 -0.097343 1 O px Vector 8 Occ=0.000000D+00 E= 2.689531D-01 MO Center= -2.2D-08, -1.9D-11, -2.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.124845 2 H s 88 -2.124845 3 H s 15 -1.303728 1 O px 59 -0.969331 2 H s 89 0.969331 3 H s 12 -0.726026 1 O px 31 0.336640 1 O d 1 57 0.254734 2 H s 87 -0.254734 3 H s 63 -0.197241 2 H px Vector 9 Occ=0.000000D+00 E= 3.027579D-01 MO Center= 6.3D-09, -1.8D-11, 6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.113758 2 H s 88 2.113758 3 H s 5 -1.450302 1 O s 4 -0.814920 1 O s 59 -0.784944 2 H s 89 -0.784944 3 H s 17 -0.771932 1 O pz 14 -0.479353 1 O pz 68 -0.228420 2 H pz 98 -0.228420 3 H pz Vector 10 Occ=0.000000D+00 E= 3.117560D-01 MO Center= 1.1D-08, 1.1D-11, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.754011 1 O s 58 -3.591915 2 H s 88 -3.591915 3 H s 17 3.010731 1 O pz 66 1.204776 2 H px 96 -1.204776 3 H px 68 0.962576 2 H pz 98 0.962576 3 H pz 4 0.934197 1 O s 59 -0.508648 2 H s Vector 11 Occ=0.000000D+00 E= 3.886142D-01 MO Center= -2.5D-10, 9.5D-11, -4.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.172926 1 O py 13 -0.715398 1 O py 10 -0.170503 1 O py 7 -0.155741 1 O py 29 0.075689 1 O d -1 67 0.059807 2 H py 97 0.059807 3 H py 64 -0.035210 2 H py 94 -0.035210 3 H py 74 0.025474 2 H d -2 Vector 12 Occ=0.000000D+00 E= 4.318353D-01 MO Center= -5.3D-09, -7.6D-11, 9.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.830822 1 O pz 58 -1.541783 2 H s 88 -1.541782 3 H s 5 1.374671 1 O s 66 0.793974 2 H px 96 -0.793974 3 H px 68 -0.735859 2 H pz 98 -0.735859 3 H pz 14 0.504212 1 O pz 30 0.440794 1 O d 0 Vector 13 Occ=0.000000D+00 E= 4.379519D-01 MO Center= 7.5D-09, 1.8D-11, -2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.885746 1 O px 58 -3.025720 2 H s 88 3.025720 3 H s 59 -2.015784 2 H s 89 2.015784 3 H s 66 1.269749 2 H px 96 1.269749 3 H px 68 0.945827 2 H pz 98 -0.945827 3 H pz 31 -0.855569 1 O d 1 Vector 14 Occ=0.000000D+00 E= 4.782963D-01 MO Center= 2.4D-10, 1.3D-10, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.031728 2 H py 97 -1.031728 3 H py 28 -0.176621 1 O d -2 64 -0.093191 2 H py 94 0.093191 3 H py 75 -0.081864 2 H d -1 105 0.081864 3 H d -1 74 -0.072087 2 H d -2 104 -0.072087 3 H d -2 41 -0.062567 1 O f -2 Vector 15 Occ=0.000000D+00 E= 5.406397D-01 MO Center= 2.0D-10, 4.8D-11, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.514743 1 O py 67 -1.231777 2 H py 97 -1.231777 3 H py 13 0.225765 1 O py 29 0.152869 1 O d -1 74 0.131744 2 H d -2 104 -0.131744 3 H d -2 64 0.106237 2 H py 94 0.106237 3 H py 40 0.056396 1 O f -3 Vector 16 Occ=0.000000D+00 E= 6.428560D-01 MO Center= 2.1D-10, 5.1D-12, -7.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.564592 1 O s 58 -3.480242 2 H s 88 -3.480242 3 H s 17 2.132818 1 O pz 14 1.274089 1 O pz 4 -1.172163 1 O s 66 0.929324 2 H px 96 -0.929324 3 H px 59 -0.617513 2 H s 89 -0.617513 3 H s Vector 17 Occ=0.000000D+00 E= 7.454394D-01 MO Center= 1.2D-09, -2.1D-11, 3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.358677 1 O px 68 1.399052 2 H pz 98 -1.399052 3 H pz 58 -1.330894 2 H s 88 1.330894 3 H s 66 -0.874487 2 H px 96 -0.874487 3 H px 12 0.509990 1 O px 63 0.187954 2 H px 93 0.187954 3 H px Vector 18 Occ=0.000000D+00 E= 8.894644D-01 MO Center= -1.0D-09, -2.7D-12, 4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.206545 1 O s 58 -4.417356 2 H s 88 -4.417356 3 H s 4 2.480899 1 O s 66 2.333769 2 H px 96 -2.333769 3 H px 68 1.945451 2 H pz 98 1.945451 3 H pz 14 1.675480 1 O pz 17 1.461982 1 O pz Vector 19 Occ=0.000000D+00 E= 9.240163D-01 MO Center= 1.8D-09, -4.4D-11, 5.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.380936 2 H s 88 -2.380936 3 H s 66 -2.124177 2 H px 96 -2.124177 3 H px 68 -1.508819 2 H pz 98 1.508819 3 H pz 15 -1.313805 1 O px 59 1.305739 2 H s 89 -1.305739 3 H s 12 -1.239248 1 O px Vector 20 Occ=0.000000D+00 E= 1.132642D+00 MO Center= -1.7D-11, -1.0D-10, -8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 8.362973 2 H s 88 -8.362973 3 H s 15 -4.021278 1 O px 12 -3.990915 1 O px 66 -2.972193 2 H px 96 -2.972193 3 H px 31 2.029823 1 O d 1 68 -1.996725 2 H pz 98 1.996725 3 H pz 63 -0.772872 2 H px Vector 21 Occ=0.000000D+00 E= 1.170672D+00 MO Center= -3.4D-09, 4.1D-11, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.290076 1 O s 58 -7.468524 2 H s 88 -7.468524 3 H s 4 3.405791 1 O s 17 2.541510 1 O pz 14 2.307573 1 O pz 68 1.881295 2 H pz 98 1.881295 3 H pz 66 1.667551 2 H px 96 -1.667551 3 H px Vector 22 Occ=0.000000D+00 E= 1.220435D+00 MO Center= 4.8D-10, -2.2D-11, -4.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.531766 1 O d -1 16 1.177157 1 O py 67 -1.101736 2 H py 97 -1.101736 3 H py 13 0.532326 1 O py 75 0.225488 2 H d -1 105 0.225488 3 H d -1 74 0.128184 2 H d -2 104 -0.128184 3 H d -2 40 0.122873 1 O f -3 Vector 23 Occ=0.000000D+00 E= 1.223290D+00 MO Center= -7.8D-10, 1.4D-10, -2.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.802612 1 O d -2 67 -1.040399 2 H py 97 1.040399 3 H py 74 0.278427 2 H d -2 104 0.278427 3 H d -2 41 0.235223 1 O f -2 75 0.159977 2 H d -1 105 -0.159977 3 H d -1 64 -0.110900 2 H py 94 0.110900 3 H py Vector 24 Occ=0.000000D+00 E= 1.314610D+00 MO Center= -8.1D-11, -8.8D-13, -1.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.424007 1 O s 58 -3.105226 2 H s 88 -3.105226 3 H s 17 2.396609 1 O pz 30 2.167021 1 O d 0 14 1.451217 1 O pz 66 1.316035 2 H px 96 -1.316035 3 H px 4 0.578758 1 O s 68 -0.513394 2 H pz Vector 25 Occ=0.000000D+00 E= 1.376169D+00 MO Center= 3.8D-10, 8.1D-11, -8.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.961725 1 O s 58 -2.745361 2 H s 88 -2.745361 3 H s 17 2.064137 1 O pz 32 1.595971 1 O d 2 57 -0.996286 2 H s 87 -0.996286 3 H s 66 0.975838 2 H px 96 -0.975838 3 H px 68 0.818496 2 H pz Vector 26 Occ=0.000000D+00 E= 1.591891D+00 MO Center= 1.8D-09, -1.9D-10, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -2.028539 1 O d 1 15 1.903984 1 O px 57 -1.535096 2 H s 87 1.535095 3 H s 59 -0.925140 2 H s 89 0.925140 3 H s 58 -0.491763 2 H s 88 0.491763 3 H s 66 0.318124 2 H px 96 0.318124 3 H px Vector 27 Occ=0.000000D+00 E= 1.787962D+00 MO Center= -7.1D-10, 8.1D-13, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.916578 1 O d -1 74 0.645331 2 H d -2 104 -0.645331 3 H d -2 67 -0.510873 2 H py 97 -0.510873 3 H py 75 -0.445461 2 H d -1 105 -0.445461 3 H d -1 13 0.421112 1 O py 16 0.419406 1 O py 64 0.104375 2 H py Vector 28 Occ=0.000000D+00 E= 1.903984D+00 MO Center= 2.0D-09, -1.2D-10, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.033204 1 O s 58 -2.323265 2 H s 88 -2.323265 3 H s 4 1.363620 1 O s 30 -0.884668 1 O d 0 66 0.838071 2 H px 96 -0.838071 3 H px 17 0.719653 1 O pz 77 0.683268 2 H d 1 107 -0.683268 3 H d 1 Vector 29 Occ=0.000000D+00 E= 1.996289D+00 MO Center= -2.8D-09, -6.5D-11, 5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.788857 2 H py 94 -0.788857 3 H py 67 -0.770342 2 H py 97 0.770342 3 H py 75 0.526929 2 H d -1 105 -0.526929 3 H d -1 28 0.280757 1 O d -2 41 0.191747 1 O f -2 23 0.139009 1 O d -2 61 -0.091733 2 H py Vector 30 Occ=0.000000D+00 E= 2.065589D+00 MO Center= 3.2D-09, 2.9D-11, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.119076 1 O py 10 -0.784296 1 O py 64 0.737514 2 H py 94 0.737514 3 H py 67 -0.533000 2 H py 97 -0.533000 3 H py 29 -0.280582 1 O d -1 16 -0.182624 1 O py 7 -0.171388 1 O py 75 0.151403 2 H d -1 Vector 31 Occ=0.000000D+00 E= 2.102029D+00 MO Center= -1.7D-09, -2.9D-11, 4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.263563 1 O px 58 -1.183725 2 H s 88 1.183725 3 H s 76 -1.050822 2 H d 0 106 1.050822 3 H d 0 68 0.919922 2 H pz 98 -0.919922 3 H pz 31 0.702401 1 O d 1 15 0.607461 1 O px 57 0.463935 2 H s Vector 32 Occ=0.000000D+00 E= 2.214094D+00 MO Center= 1.2D-07, 6.3D-11, 5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.570635 1 O s 68 1.193686 2 H pz 98 1.193686 3 H pz 58 -0.719582 2 H s 88 -0.719582 3 H s 76 -0.666234 2 H d 0 77 0.667321 2 H d 1 106 -0.666234 3 H d 0 107 -0.667321 3 H d 1 5 0.636530 1 O s Vector 33 Occ=0.000000D+00 E= 2.214482D+00 MO Center= -1.3D-07, 5.9D-11, 2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.431659 1 O px 66 -1.169024 2 H px 96 -1.169024 3 H px 31 -1.083181 1 O d 1 63 0.878496 2 H px 93 0.878496 3 H px 68 0.829317 2 H pz 98 -0.829317 3 H pz 57 -0.725060 2 H s 87 0.725060 3 H s Vector 34 Occ=0.000000D+00 E= 2.242386D+00 MO Center= -3.1D-09, -1.6D-10, 3.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.147028 1 O py 67 -1.100672 2 H py 97 -1.100672 3 H py 74 0.694247 2 H d -2 104 -0.694247 3 H d -2 75 0.686202 2 H d -1 105 0.686202 3 H d -1 29 0.655022 1 O d -1 10 0.509196 1 O py 13 0.367723 1 O py Vector 35 Occ=0.000000D+00 E= 2.307952D+00 MO Center= 2.5D-09, -1.0D-10, 3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.764308 2 H d -2 104 0.764308 3 H d -2 64 0.523021 2 H py 94 -0.523021 3 H py 67 -0.494532 2 H py 97 0.494532 3 H py 75 -0.377202 2 H d -1 105 0.377202 3 H d -1 28 -0.316667 1 O d -2 41 0.188915 1 O f -2 Vector 36 Occ=0.000000D+00 E= 2.348617D+00 MO Center= -7.5D-09, 1.0D-10, 5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 3.096115 2 H s 88 -3.096115 3 H s 66 -2.020284 2 H px 96 -2.020284 3 H px 68 -1.834565 2 H pz 98 1.834565 3 H pz 12 -1.466192 1 O px 15 -1.309195 1 O px 77 -0.876514 2 H d 1 107 -0.876514 3 H d 1 Vector 37 Occ=0.000000D+00 E= 2.381086D+00 MO Center= 1.0D-08, 8.0D-12, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.722948 1 O s 58 -3.895680 2 H s 88 -3.895680 3 H s 4 3.818536 1 O s 66 2.412286 2 H px 96 -2.412286 3 H px 14 2.349351 1 O pz 68 1.447301 2 H pz 98 1.447301 3 H pz 17 1.079800 1 O pz Vector 38 Occ=0.000000D+00 E= 2.492744D+00 MO Center= 8.0D-10, 2.6D-11, -1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.390304 1 O s 58 -4.502343 2 H s 88 -4.502343 3 H s 32 2.474420 1 O d 2 14 2.273370 1 O pz 4 1.837618 1 O s 68 1.629211 2 H pz 98 1.629211 3 H pz 30 -1.518694 1 O d 0 65 1.248446 2 H pz Vector 39 Occ=0.000000D+00 E= 2.540366D+00 MO Center= 1.0D-09, -8.8D-12, 3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.204944 1 O d -2 75 1.138362 2 H d -1 105 -1.138362 3 H d -1 74 1.082632 2 H d -2 104 1.082632 3 H d -2 67 -1.041161 2 H py 97 1.041161 3 H py 64 -0.722311 2 H py 94 0.722311 3 H py 41 0.410347 1 O f -2 Vector 40 Occ=0.000000D+00 E= 2.673994D+00 MO Center= 1.6D-11, 3.8D-11, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.904367 1 O py 29 1.408078 1 O d -1 74 1.015151 2 H d -2 104 -1.015151 3 H d -2 64 -0.745935 2 H py 94 -0.745935 3 H py 67 -0.714386 2 H py 75 0.711382 2 H d -1 97 -0.714386 3 H py 105 0.711382 3 H d -1 Vector 41 Occ=0.000000D+00 E= 2.794466D+00 MO Center= 1.1D-09, -3.4D-11, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 5.565845 2 H s 88 -5.565845 3 H s 12 -4.077806 1 O px 66 -2.635677 2 H px 96 -2.635677 3 H px 31 2.270526 1 O d 1 15 -1.848239 1 O px 63 -1.122895 2 H px 93 -1.122895 3 H px 78 1.045106 2 H d 2 Vector 42 Occ=0.000000D+00 E= 2.941781D+00 MO Center= -3.4D-09, 7.0D-11, 2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -6.542372 2 H s 88 6.542372 3 H s 12 6.242411 1 O px 15 2.743451 1 O px 31 -2.330524 1 O d 1 66 2.122315 2 H px 96 2.122315 3 H px 68 2.035151 2 H pz 98 -2.035151 3 H pz 63 1.714673 2 H px Vector 43 Occ=0.000000D+00 E= 2.966579D+00 MO Center= 4.5D-10, -2.2D-12, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.679744 1 O s 14 4.410814 1 O pz 58 -3.021457 2 H s 88 -3.021457 3 H s 30 2.124698 1 O d 0 17 1.636057 1 O pz 63 1.339692 2 H px 93 -1.339693 3 H px 66 1.281469 2 H px 96 -1.281469 3 H px Vector 44 Occ=0.000000D+00 E= 3.063972D+00 MO Center= 4.7D-09, 7.6D-11, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.724897 1 O s 4 6.659626 1 O s 58 -6.072835 2 H s 88 -6.072835 3 H s 14 4.238518 1 O pz 17 2.015860 1 O pz 66 1.987924 2 H px 96 -1.987924 3 H px 57 -1.700387 2 H s 63 1.692619 2 H px Vector 45 Occ=0.000000D+00 E= 3.229271D+00 MO Center= -2.1D-09, 1.8D-10, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.093276 1 O px 31 -1.000868 1 O d 1 57 -0.998092 2 H s 87 0.998092 3 H s 78 0.898452 2 H d 2 108 -0.898452 3 H d 2 58 -0.865466 2 H s 88 0.865466 3 H s 9 -0.750840 1 O px 15 0.664462 1 O px Vector 46 Occ=0.000000D+00 E= 3.397384D+00 MO Center= 1.4D-09, 5.5D-12, 7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.211607 1 O s 5 5.048863 1 O s 58 -4.969419 2 H s 88 -4.969419 3 H s 14 2.475873 1 O pz 3 -2.391748 1 O s 66 1.613830 2 H px 96 -1.613830 3 H px 68 1.374434 2 H pz 98 1.374434 3 H pz Vector 47 Occ=0.000000D+00 E= 3.558749D+00 MO Center= -1.7D-10, 2.8D-12, -1.0D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.871262 1 O f -3 42 -0.722754 1 O f -1 24 -0.481207 1 O d -1 75 0.415056 2 H d -1 105 0.415056 3 H d -1 29 0.359454 1 O d -1 13 0.320440 1 O py 16 0.276171 1 O py 67 -0.275176 2 H py 97 -0.275176 3 H py Vector 48 Occ=0.000000D+00 E= 3.671490D+00 MO Center= 4.3D-11, 1.6D-11, -1.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.733180 1 O d -2 41 1.115625 1 O f -2 23 -0.858103 1 O d -2 64 -0.662822 2 H py 94 0.662822 3 H py 67 -0.539234 2 H py 97 0.539234 3 H py 74 0.299486 2 H d -2 104 0.299486 3 H d -2 75 0.293731 2 H d -1 Vector 49 Occ=0.000000D+00 E= 3.744579D+00 MO Center= -1.3D-10, -1.2D-10, -2.1D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.796556 1 O d -1 13 1.496457 1 O py 42 1.000829 1 O f -1 24 -0.809440 1 O d -1 74 0.694843 2 H d -2 104 -0.694843 3 H d -2 67 -0.689507 2 H py 97 -0.689507 3 H py 64 -0.674022 2 H py 94 -0.674022 3 H py Vector 50 Occ=0.000000D+00 E= 3.768835D+00 MO Center= 8.4D-10, 7.1D-11, -1.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 2.018539 1 O d 0 14 1.555011 1 O pz 43 1.137572 1 O f 0 4 1.039768 1 O s 63 0.948041 2 H px 93 -0.948041 3 H px 58 -0.801267 2 H s 88 -0.801267 3 H s 32 -0.692177 1 O d 2 17 0.671019 1 O pz Vector 51 Occ=0.000000D+00 E= 4.000368D+00 MO Center= 1.3D-09, -3.4D-11, -3.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.518748 1 O px 57 -2.658078 2 H s 87 2.658078 3 H s 31 -2.403986 1 O d 1 46 -1.306300 1 O f 3 9 -1.175008 1 O px 15 1.004425 1 O px 66 -0.869743 2 H px 96 -0.869743 3 H px 78 0.748368 2 H d 2 Vector 52 Occ=0.000000D+00 E= 4.023472D+00 MO Center= -9.4D-10, 5.2D-11, -6.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.210714 1 O s 4 -1.794329 1 O s 32 1.521471 1 O d 2 57 -1.077005 2 H s 87 -1.077005 3 H s 27 -0.927691 1 O d 2 45 0.835423 1 O f 2 17 0.822047 1 O pz 3 -0.670195 1 O s 77 -0.651342 2 H d 1 Vector 53 Occ=0.000000D+00 E= 4.213713D+00 MO Center= -6.9D-10, -2.5D-12, 2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.914441 1 O pz 4 1.928961 1 O s 30 1.504659 1 O d 0 63 1.341412 2 H px 93 -1.341412 3 H px 3 -1.274973 1 O s 57 -1.134437 2 H s 87 -1.134437 3 H s 76 0.773409 2 H d 0 106 0.773409 3 H d 0 Vector 54 Occ=0.000000D+00 E= 4.279681D+00 MO Center= 7.5D-10, -1.0D-10, 5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.919706 1 O py 40 1.421200 1 O f -3 64 -1.377624 2 H py 94 -1.377624 3 H py 29 1.205862 1 O d -1 74 1.024280 2 H d -2 104 -1.024280 3 H d -2 75 0.830805 2 H d -1 105 0.830805 3 H d -1 24 0.788144 1 O d -1 Vector 55 Occ=0.000000D+00 E= 4.361983D+00 MO Center= 7.0D-10, 6.9D-12, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.434261 1 O px 44 1.999390 1 O f 1 65 1.670768 2 H pz 95 -1.670768 3 H pz 31 1.467205 1 O d 1 58 -1.238165 2 H s 88 1.238165 3 H s 76 -1.172484 2 H d 0 106 1.172484 3 H d 0 26 -0.814902 1 O d 1 Vector 56 Occ=0.000000D+00 E= 4.450793D+00 MO Center= -9.6D-10, -1.5D-10, 5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.745760 1 O f -2 28 1.702647 1 O d -2 64 -1.432447 2 H py 94 1.432447 3 H py 74 1.023956 2 H d -2 104 1.023956 3 H d -2 23 0.827218 1 O d -2 75 0.811417 2 H d -1 105 -0.811417 3 H d -1 67 -0.596004 2 H py Vector 57 Occ=0.000000D+00 E= 4.854711D+00 MO Center= 1.6D-08, 5.2D-11, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.507801 1 O px 58 -3.782188 2 H s 88 3.782188 3 H s 63 2.416941 2 H px 93 2.416941 3 H px 57 -2.058419 2 H s 87 2.058419 3 H s 31 -1.896345 1 O d 1 26 -1.749808 1 O d 1 44 -1.442539 1 O f 1 Vector 58 Occ=0.000000D+00 E= 4.918119D+00 MO Center= -1.8D-08, -1.7D-11, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.502471 1 O s 5 5.290270 1 O s 58 -4.209102 2 H s 88 -4.209102 3 H s 14 3.695424 1 O pz 3 -2.821627 1 O s 57 -2.574395 2 H s 87 -2.574395 3 H s 65 2.257951 2 H pz 95 2.257951 3 H pz Vector 59 Occ=0.000000D+00 E= 5.587359D+00 MO Center= 2.3D-10, 5.3D-11, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.474292 2 H f -3 109 0.474292 3 H f -3 13 -0.418664 1 O py 80 -0.413056 2 H f -2 110 0.413056 3 H f -2 42 -0.347634 1 O f -1 64 0.298179 2 H py 94 0.298179 3 H py 81 0.278203 2 H f -1 111 0.278203 3 H f -1 Vector 60 Occ=0.000000D+00 E= 5.692035D+00 MO Center= -1.7D-09, -1.1D-11, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.800035 1 O s 5 2.467366 1 O s 58 -1.849743 2 H s 88 -1.849743 3 H s 14 1.754321 1 O pz 3 -1.381667 1 O s 57 -1.216966 2 H s 87 -1.216966 3 H s 32 0.992713 1 O d 2 65 0.908935 2 H pz Vector 61 Occ=0.000000D+00 E= 5.852566D+00 MO Center= -2.6D-10, 1.1D-11, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.586784 2 H f -1 111 -0.586784 3 H f -1 41 0.502107 1 O f -2 28 0.372265 1 O d -2 80 -0.366878 2 H f -2 110 -0.366878 3 H f -2 64 -0.342527 2 H py 94 0.342527 3 H py 74 0.195036 2 H d -2 104 0.195036 3 H d -2 Vector 62 Occ=0.000000D+00 E= 5.924620D+00 MO Center= 1.5D-11, -3.2D-12, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.080824 1 O px 57 -0.590204 2 H s 87 0.590204 3 H s 31 -0.483562 1 O d 1 84 0.424850 2 H f 2 114 -0.424850 3 H f 2 63 0.398040 2 H px 93 0.398040 3 H px 85 0.361501 2 H f 3 115 0.361501 3 H f 3 Vector 63 Occ=0.000000D+00 E= 6.262024D+00 MO Center= -1.6D-10, 3.3D-11, 4.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.542162 2 H f -3 109 -0.542162 3 H f -3 81 -0.309407 2 H f -1 111 0.309407 3 H f -1 80 -0.288522 2 H f -2 110 -0.288522 3 H f -2 28 0.184851 1 O d -2 69 -0.180691 2 H d -2 99 -0.180691 3 H d -2 64 -0.151401 2 H py Vector 64 Occ=0.000000D+00 E= 6.341106D+00 MO Center= 8.2D-10, -1.7D-11, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.285907 1 O s 30 -1.139488 1 O d 0 43 -1.007248 1 O f 0 5 0.866818 1 O s 65 0.723882 2 H pz 95 0.723882 3 H pz 82 -0.618338 2 H f 0 112 -0.618338 3 H f 0 32 0.606165 1 O d 2 57 -0.518342 2 H s Vector 65 Occ=0.000000D+00 E= 6.591791D+00 MO Center= 6.2D-10, -1.9D-11, 3.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.012690 2 H s 88 -1.012690 3 H s 12 -0.873318 1 O px 31 0.833758 1 O d 1 15 -0.633393 1 O px 63 -0.600547 2 H px 93 -0.600547 3 H px 85 -0.516956 2 H f 3 115 -0.516956 3 H f 3 46 -0.492081 1 O f 3 Vector 66 Occ=0.000000D+00 E= 6.769424D+00 MO Center= -2.1D-09, 6.5D-11, 3.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.681016 1 O d 1 44 0.632699 1 O f 1 68 0.604814 2 H pz 98 -0.604814 3 H pz 83 -0.594236 2 H f 1 113 -0.594236 3 H f 1 62 0.522360 2 H pz 92 -0.522360 3 H pz 57 0.489385 2 H s 76 -0.491225 2 H d 0 Vector 67 Occ=0.000000D+00 E= 6.847319D+00 MO Center= -7.4D-09, 8.7D-11, 3.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.239175 1 O py 40 0.751109 1 O f -3 61 -0.572046 2 H py 91 -0.572046 3 H py 81 -0.533497 2 H f -1 111 -0.533497 3 H f -1 67 -0.505403 2 H py 97 -0.505403 3 H py 75 0.495672 2 H d -1 105 0.495672 3 H d -1 Vector 68 Occ=0.000000D+00 E= 6.917482D+00 MO Center= -3.0D-09, 2.5D-11, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.729559 1 O f -1 13 0.713949 1 O py 81 0.586735 2 H f -1 111 0.586735 3 H f -1 29 0.565631 1 O d -1 79 -0.543212 2 H f -3 109 -0.543212 3 H f -3 74 0.483735 2 H d -2 104 -0.483735 3 H d -2 24 0.460569 1 O d -1 Vector 69 Occ=0.000000D+00 E= 6.978686D+00 MO Center= 8.1D-09, 9.1D-13, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.778861 2 H py 91 0.778861 3 H py 23 0.727881 1 O d -2 67 -0.578285 2 H py 97 0.578285 3 H py 80 -0.531924 2 H f -2 110 -0.531924 3 H f -2 41 0.476879 1 O f -2 74 0.454214 2 H d -2 104 0.454214 3 H d -2 Vector 70 Occ=0.000000D+00 E= 7.037647D+00 MO Center= 2.8D-10, -4.1D-12, 4.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.307036 1 O s 5 0.902193 1 O s 60 0.631462 2 H px 63 -0.633558 2 H px 90 -0.631462 3 H px 93 0.633558 3 H px 66 0.553735 2 H px 96 -0.553735 3 H px 4 -0.488216 1 O s 85 -0.425524 2 H f 3 Vector 71 Occ=0.000000D+00 E= 7.115598D+00 MO Center= -2.4D-08, 3.3D-11, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.425090 1 O px 57 -0.882283 2 H s 87 0.882283 3 H s 9 -0.871933 1 O px 76 -0.871581 2 H d 0 106 0.871581 3 H d 0 82 0.705792 2 H f 0 112 -0.705792 3 H f 0 44 0.700251 1 O f 1 46 -0.680974 1 O f 3 Vector 72 Occ=0.000000D+00 E= 7.145747D+00 MO Center= 2.0D-08, 3.2D-12, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.860118 1 O s 14 1.852635 1 O pz 58 -1.158458 2 H s 88 -1.158458 3 H s 4 1.021060 1 O s 3 -0.836271 1 O s 25 0.748874 1 O d 0 62 -0.683296 2 H pz 92 -0.683296 3 H pz 83 0.649308 2 H f 1 Vector 73 Occ=0.000000D+00 E= 7.555880D+00 MO Center= -5.3D-09, -3.4D-11, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.921881 2 H s 88 -0.921881 3 H s 57 0.884844 2 H s 87 -0.884844 3 H s 31 0.840765 1 O d 1 66 -0.803303 2 H px 96 -0.803303 3 H px 65 0.711545 2 H pz 95 -0.711545 3 H pz 15 -0.647072 1 O px Vector 74 Occ=0.000000D+00 E= 7.562326D+00 MO Center= -4.7D-09, 4.5D-12, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.384170 1 O py 75 0.795116 2 H d -1 105 0.795116 3 H d -1 70 -0.755014 2 H d -1 100 -0.755014 3 H d -1 64 -0.524087 2 H py 94 -0.524087 3 H py 29 0.465684 1 O d -1 74 0.440788 2 H d -2 104 -0.440788 3 H d -2 Vector 75 Occ=0.000000D+00 E= 7.633455D+00 MO Center= 4.1D-08, 1.8D-10, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.587494 1 O py 74 0.968282 2 H d -2 104 -0.968282 3 H d -2 29 0.874146 1 O d -1 64 -0.737745 2 H py 69 -0.737714 2 H d -2 94 -0.737745 3 H py 99 0.737714 3 H d -2 67 -0.439462 2 H py 97 -0.439462 3 H py Vector 76 Occ=0.000000D+00 E= 7.666108D+00 MO Center= 2.0D-08, -2.3D-10, 4.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.225447 1 O s 4 0.868412 1 O s 58 -0.851623 2 H s 88 -0.851623 3 H s 65 0.624150 2 H pz 95 0.624150 3 H pz 25 -0.527071 1 O d 0 30 -0.525550 1 O d 0 72 -0.487068 2 H d 1 102 0.487068 3 H d 1 Vector 77 Occ=0.000000D+00 E= 7.708538D+00 MO Center= -3.3D-08, -4.9D-10, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.171178 1 O d -2 74 0.968274 2 H d -2 104 0.968274 3 H d -2 64 -0.951854 2 H py 94 0.951854 3 H py 75 0.822726 2 H d -1 105 -0.822726 3 H d -1 23 0.560764 1 O d -2 67 -0.528183 2 H py 97 0.528183 3 H py Vector 78 Occ=0.000000D+00 E= 7.810685D+00 MO Center= -2.1D-07, 9.0D-10, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.001400 1 O px 58 -1.897651 2 H s 88 1.897652 3 H s 66 1.096061 2 H px 96 1.096062 3 H px 57 -0.875425 2 H s 87 0.875426 3 H s 15 0.781303 1 O px 68 0.626066 2 H pz 98 -0.626066 3 H pz Vector 79 Occ=0.000000D+00 E= 7.820413D+00 MO Center= 2.1D-07, 1.2D-10, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.602745 1 O s 5 3.328538 1 O s 3 -1.963198 1 O s 58 -1.737004 2 H s 88 -1.737003 3 H s 14 1.650588 1 O pz 57 -1.625164 2 H s 87 -1.625164 3 H s 32 1.250769 1 O d 2 68 0.820794 2 H pz Vector 80 Occ=0.000000D+00 E= 7.890950D+00 MO Center= -1.9D-09, -8.1D-11, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.672614 2 H d -1 100 -0.672614 3 H d -1 69 -0.511851 2 H d -2 99 -0.511851 3 H d -2 74 0.493425 2 H d -2 104 0.493425 3 H d -2 75 -0.395526 2 H d -1 105 0.395525 3 H d -1 79 -0.295323 2 H f -3 109 0.295323 3 H f -3 Vector 81 Occ=0.000000D+00 E= 7.940580D+00 MO Center= 5.0D-10, -3.4D-11, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.579040 1 O pz 4 1.782988 1 O s 30 1.395049 1 O d 0 76 1.153392 2 H d 0 106 1.153392 3 H d 0 63 1.044623 2 H px 93 -1.044623 3 H px 5 1.003175 1 O s 57 -0.742141 2 H s 87 -0.742141 3 H s Vector 82 Occ=0.000000D+00 E= 8.145393D+00 MO Center= -1.1D-10, -7.8D-11, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.029577 2 H s 88 -1.029577 3 H s 77 -0.900886 2 H d 1 107 -0.900886 3 H d 1 63 -0.814751 2 H px 93 -0.814751 3 H px 9 -0.773092 1 O px 68 -0.748815 2 H pz 98 0.748815 3 H pz 15 -0.682676 1 O px Vector 83 Occ=0.000000D+00 E= 8.289425D+00 MO Center= 1.3D-08, 4.1D-10, 2.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.874822 1 O py 64 -1.986612 2 H py 94 -1.986612 3 H py 29 1.100897 1 O d -1 61 1.052103 2 H py 91 1.052103 3 H py 40 0.916969 1 O f -3 74 0.879242 2 H d -2 104 -0.879242 3 H d -2 24 0.759980 1 O d -1 Vector 84 Occ=0.000000D+00 E= 8.376069D+00 MO Center= -2.2D-09, -6.4D-10, 3.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.958600 1 O s 58 -2.594813 2 H s 88 -2.594813 3 H s 5 2.367238 1 O s 77 1.171844 2 H d 1 107 -1.171844 3 H d 1 66 1.120410 2 H px 96 -1.120410 3 H px 3 1.113448 1 O s 11 0.922112 1 O pz Vector 85 Occ=0.000000D+00 E= 8.383545D+00 MO Center= -1.1D-08, 3.5D-11, 2.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.792203 2 H py 94 -1.792203 3 H py 28 -1.247645 1 O d -2 41 -1.179364 1 O f -2 23 -1.024321 1 O d -2 61 -0.908472 2 H py 91 0.908472 3 H py 74 -0.698591 2 H d -2 104 -0.698591 3 H d -2 75 -0.665398 2 H d -1 Vector 86 Occ=0.000000D+00 E= 8.668874D+00 MO Center= 9.2D-09, -2.4D-10, 3.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.006946 1 O px 65 1.688853 2 H pz 95 -1.688853 3 H pz 58 -1.617871 2 H s 88 1.617871 3 H s 44 1.420080 1 O f 1 77 0.958042 2 H d 1 107 0.958042 3 H d 1 62 -0.844918 2 H pz 92 0.844918 3 H pz Vector 87 Occ=0.000000D+00 E= 8.776019D+00 MO Center= -1.9D-08, 2.4D-11, 1.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.999023 1 O pz 30 1.281245 1 O d 0 65 -1.163724 2 H pz 95 -1.163724 3 H pz 63 0.942317 2 H px 93 -0.942317 3 H px 5 0.821388 1 O s 25 0.732979 1 O d 0 76 0.651102 2 H d 0 106 0.651102 3 H d 0 Vector 88 Occ=0.000000D+00 E= 8.908037D+00 MO Center= 2.2D-09, -2.2D-10, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 2.315456 2 H s 88 -2.315456 3 H s 63 -1.686337 2 H px 93 -1.686337 3 H px 78 1.405486 2 H d 2 108 -1.405486 3 H d 2 66 -1.292051 2 H px 96 -1.292051 3 H px 60 0.961726 2 H px 90 0.961726 3 H px Vector 89 Occ=0.000000D+00 E= 9.284170D+00 MO Center= 2.5D-08, -2.8D-11, -6.3D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.793032 1 O s 5 7.535290 1 O s 14 6.246197 1 O pz 58 -4.531464 2 H s 88 -4.531463 3 H s 57 -4.375425 2 H s 87 -4.375424 3 H s 3 -2.949102 1 O s 63 2.335402 2 H px 93 -2.335402 3 H px Vector 90 Occ=0.000000D+00 E= 9.392460D+00 MO Center= -2.0D-08, -3.0D-12, -1.8D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.035279 1 O px 57 -4.771942 2 H s 87 4.771943 3 H s 58 -3.551144 2 H s 88 3.551145 3 H s 31 -3.321673 1 O d 1 63 1.962282 2 H px 93 1.962283 3 H px 65 1.902590 2 H pz 95 -1.902590 3 H pz Vector 91 Occ=0.000000D+00 E= 9.636415D+00 MO Center= 1.2D-11, -5.3D-11, 3.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.920172 1 O g -1 10 -0.590916 1 O py 13 0.546842 1 O py 7 0.410439 1 O py 29 0.400199 1 O d -1 42 0.400121 1 O f -1 79 -0.272551 2 H f -3 109 -0.272551 3 H f -3 48 0.267954 1 O g -3 69 0.233885 2 H d -2 Vector 92 Occ=0.000000D+00 E= 9.804665D+00 MO Center= 6.1D-10, 7.5D-12, 5.5D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.505231 1 O pz 5 2.187664 1 O s 4 1.361287 1 O s 30 1.304796 1 O d 0 58 -1.230778 2 H s 88 -1.230778 3 H s 63 1.056287 2 H px 93 -1.056286 3 H px 11 -0.772150 1 O pz 57 -0.773496 2 H s Vector 93 Occ=0.000000D+00 E= 9.822724D+00 MO Center= 5.6D-10, -7.2D-12, -6.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.597615 1 O py 7 -1.199431 1 O py 13 -0.529469 1 O py 50 0.338478 1 O g -1 16 0.301651 1 O py 33 -0.289064 1 O f -3 79 -0.275433 2 H f -3 109 -0.275433 3 H f -3 64 -0.240101 2 H py 94 -0.240101 3 H py Vector 94 Occ=0.000000D+00 E= 1.008334D+01 MO Center= 2.4D-10, -1.1D-12, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.033035 1 O g -4 28 0.658073 1 O d -2 41 0.416395 1 O f -2 64 -0.384254 2 H py 94 0.384254 3 H py 81 -0.315802 2 H f -1 111 0.315802 3 H f -1 70 0.304517 2 H d -1 100 -0.304517 3 H d -1 18 0.295985 1 O d -2 Vector 95 Occ=0.000000D+00 E= 1.013201D+01 MO Center= 3.1D-10, 6.2D-11, -5.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.965822 1 O g 4 4 -0.741968 1 O s 58 0.459320 2 H s 88 0.459320 3 H s 32 0.453135 1 O d 2 14 -0.447286 1 O pz 45 0.380673 1 O f 2 63 -0.368899 2 H px 93 0.368899 3 H px 51 0.336207 1 O g 0 Vector 96 Occ=0.000000D+00 E= 1.060048D+01 MO Center= -6.5D-09, 3.1D-11, -3.1D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.595038 2 H s 88 -1.595038 3 H s 12 -1.231565 1 O px 54 -0.880223 1 O g 3 63 -0.683209 2 H px 93 -0.683209 3 H px 65 -0.667138 2 H pz 95 0.667138 3 H pz 66 -0.625516 2 H px 96 -0.625516 3 H px Vector 97 Occ=0.000000D+00 E= 1.072858D+01 MO Center= -2.6D-10, 7.5D-11, -7.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.068807 1 O g -2 41 0.858927 1 O f -2 28 0.680786 1 O d -2 64 -0.551580 2 H py 94 0.551580 3 H py 18 0.477334 1 O d -2 69 0.475576 2 H d -2 99 0.475576 3 H d -2 79 -0.251495 2 H f -3 109 0.251495 3 H f -3 Vector 98 Occ=0.000000D+00 E= 1.084056D+01 MO Center= 2.8D-09, 3.6D-10, -1.5D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.710231 1 O s 14 1.949234 1 O pz 57 -1.848613 2 H s 87 -1.848613 3 H s 5 1.540749 1 O s 63 1.274430 2 H px 93 -1.274430 3 H px 58 -1.128749 2 H s 88 -1.128749 3 H s 3 -0.967456 1 O s Vector 99 Occ=0.000000D+00 E= 1.094649D+01 MO Center= 1.5D-09, 3.3D-10, -4.9D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.983622 1 O px 57 -1.436495 2 H s 87 1.436495 3 H s 58 -1.047913 2 H s 88 1.047913 3 H s 65 1.018459 2 H pz 95 -1.018459 3 H pz 39 0.997853 1 O f 3 63 0.968492 2 H px 93 0.968492 3 H px Vector 100 Occ=0.000000D+00 E= 1.095374D+01 MO Center= -9.1D-10, -2.3D-10, -1.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.288246 1 O py 48 0.946041 1 O g -3 40 0.896903 1 O f -3 29 0.887859 1 O d -1 64 -0.753521 2 H py 94 -0.753521 3 H py 19 0.558285 1 O d -1 35 -0.473937 1 O f -1 42 0.374729 1 O f -1 70 0.366449 2 H d -1 Vector 101 Occ=0.000000D+00 E= 1.112537D+01 MO Center= 5.7D-12, 3.7D-12, -1.9D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.007085 1 O f -1 42 -0.711631 1 O f -1 40 0.566633 1 O f -3 33 -0.527403 1 O f -3 50 -0.291537 1 O g -1 48 0.266105 1 O g -3 75 0.211050 2 H d -1 105 0.211050 3 H d -1 19 0.153111 1 O d -1 74 -0.152132 2 H d -2 Vector 102 Occ=0.000000D+00 E= 1.143866D+01 MO Center= 5.6D-09, 4.3D-11, 6.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.450948 1 O s 58 -1.558729 2 H s 88 -1.558729 3 H s 5 1.301777 1 O s 65 1.273496 2 H pz 95 1.273496 3 H pz 11 1.007909 1 O pz 63 0.898659 2 H px 93 -0.898659 3 H px 57 -0.775356 2 H s Vector 103 Occ=0.000000D+00 E= 1.153484D+01 MO Center= 3.7D-09, -2.8D-10, -7.2D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.973304 1 O f -3 10 0.627404 1 O py 13 -0.576354 1 O py 19 0.554080 1 O d -1 40 -0.496437 1 O f -3 35 0.372892 1 O f -1 7 -0.368451 1 O py 24 -0.285634 1 O d -1 42 -0.257440 1 O f -1 64 0.198377 2 H py Vector 104 Occ=0.000000D+00 E= 1.165973D+01 MO Center= -3.3D-09, -6.0D-10, -8.5D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.164783 1 O f -2 41 -0.868056 1 O f -2 28 -0.530180 1 O d -2 18 0.424241 1 O d -2 64 0.401235 2 H py 94 -0.401235 3 H py 74 -0.229797 2 H d -2 104 -0.229797 3 H d -2 23 -0.212604 1 O d -2 75 -0.187429 2 H d -1 Vector 105 Occ=0.000000D+00 E= 1.166045D+01 MO Center= 8.3D-10, 1.9D-10, -8.5D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.032635 1 O f 0 5 -0.881032 1 O s 4 -0.851762 1 O s 36 -0.781866 1 O f 0 11 -0.665160 1 O pz 30 0.629795 1 O d 0 51 0.631923 1 O g 0 32 -0.603106 1 O d 2 20 -0.468794 1 O d 0 8 0.430337 1 O pz Vector 106 Occ=0.000000D+00 E= 1.174800D+01 MO Center= -6.2D-09, 1.9D-10, -2.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.285061 1 O f 1 63 -0.961471 2 H px 93 -0.961471 3 H px 37 -0.949270 1 O f 1 57 0.760035 2 H s 87 -0.760035 3 H s 31 0.690475 1 O d 1 52 0.650287 1 O g 1 58 0.644792 2 H s 88 -0.644792 3 H s Vector 107 Occ=0.000000D+00 E= 1.281872D+01 MO Center= -5.1D-09, -3.2D-11, -5.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.298959 1 O pz 4 1.228137 1 O s 3 1.032529 1 O s 58 -0.882103 2 H s 88 -0.882103 3 H s 22 0.820761 1 O d 2 45 -0.761035 1 O f 2 14 -0.753895 1 O pz 65 0.631731 2 H pz 95 0.631731 3 H pz Vector 108 Occ=0.000000D+00 E= 1.304597D+01 MO Center= 3.1D-09, -1.1D-11, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.084874 1 O px 65 1.339052 2 H pz 95 -1.339052 3 H pz 52 1.232753 1 O g 1 44 1.173824 1 O f 1 57 -0.970603 2 H s 87 0.970603 3 H s 46 -0.883072 1 O f 3 76 -0.816585 2 H d 0 106 0.816585 3 H d 0 Vector 109 Occ=0.000000D+00 E= 1.348014D+01 MO Center= 5.8D-11, 7.0D-12, -1.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.271859 1 O py 24 1.792739 1 O d -1 64 -1.374558 2 H py 94 -1.374558 3 H py 19 -1.188895 1 O d -1 40 0.914560 1 O f -3 48 0.866680 1 O g -3 74 0.723652 2 H d -2 104 -0.723652 3 H d -2 29 0.614501 1 O d -1 Vector 110 Occ=0.000000D+00 E= 1.382337D+01 MO Center= -8.5D-12, 1.7D-10, -2.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.119570 1 O d -2 64 -1.351171 2 H py 94 1.351171 3 H py 18 -1.311915 1 O d -2 41 1.187809 1 O f -2 28 0.832270 1 O d -2 74 0.708374 2 H d -2 104 0.708374 3 H d -2 75 0.568512 2 H d -1 105 -0.568512 3 H d -1 Vector 111 Occ=0.000000D+00 E= 1.386139D+01 MO Center= -2.2D-09, 1.5D-12, -5.5D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.699854 1 O pz 4 2.173193 1 O s 25 2.095019 1 O d 0 63 1.468526 2 H px 93 -1.468526 3 H px 20 -1.258843 1 O d 0 30 1.013480 1 O d 0 57 -0.924531 2 H s 87 -0.924531 3 H s 5 0.845839 1 O s Vector 112 Occ=0.000000D+00 E= 1.396889D+01 MO Center= 1.6D-09, -1.4D-10, 2.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.595642 1 O px 12 -1.806660 1 O px 31 1.427966 1 O d 1 21 -1.012370 1 O d 1 44 0.922927 1 O f 1 57 0.926553 2 H s 87 -0.926553 3 H s 6 -0.883080 1 O px 65 0.642311 2 H pz 95 -0.642311 3 H pz Vector 113 Occ=0.000000D+00 E= 1.561245D+01 MO Center= -3.2D-09, -9.4D-13, 3.9D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.552632 1 O s 14 6.105054 1 O pz 5 5.695064 1 O s 57 -5.383536 2 H s 87 -5.383536 3 H s 58 -4.229711 2 H s 88 -4.229711 3 H s 3 -3.754700 1 O s 63 3.011779 2 H px 93 -3.011779 3 H px Vector 114 Occ=0.000000D+00 E= 1.597508D+01 MO Center= 4.5D-09, 1.7D-13, 7.9D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.701046 1 O px 57 -4.756201 2 H s 87 4.756201 3 H s 26 -3.601111 1 O d 1 58 -3.497612 2 H s 88 3.497612 3 H s 63 2.853908 2 H px 93 2.853908 3 H px 31 -2.209509 1 O d 1 65 2.006735 2 H pz Vector 115 Occ=0.000000D+00 E= 4.238525D+01 MO Center= -1.2D-12, -9.1D-13, -1.1D-01, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 12.807182 1 O s 1 11.809053 1 O s 4 -4.255936 1 O s 3 3.883118 1 O s 14 -2.348950 1 O pz 5 -2.148017 1 O s 57 1.518194 2 H s 87 1.518194 3 H s 58 1.403969 2 H s 88 1.403969 3 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13197985 moments of inertia (a.u.) ------------------ 2.278352552486 0.000000000000 0.000000000000 0.000000000000 6.467701746589 0.000000000000 0.000000000000 0.000000000000 4.189349194103 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.732747 0.529397 0.529397 -0.326046 2 2 0 0 -3.308218 -3.732520 -3.732520 4.156822 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.622720 -2.811360 -2.811360 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.746114 -3.396591 -3.396591 2.047069 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine -------------------------------------------------------------------------------- **************** *** RESPONSE *** **************** Response module for NWChem and dynamic CPKS solver developed by J. Autschbach and coworkers, SUNY Buffalo The methodology used in this program is described in ChemPhysChem 12 (2011), 3224-3235 (main reference) J. Chem. Phys. 123 (2005), 114103 J. Chem. Phys. 122 (2005), 224115 J. Chem. Phys. 122 (2005), 074105 Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) Please cite this work in publications based on results obtained with this code. Thank you! For extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 ----------------------------------------------- Solving response equations for perturbing field ----------------------------------------------- number of frequencies: 1 frequency in a.u.: 0.0000000E+00 Perturbing field: electric Using El. Dipole Length Gauge Setting up CPKS with frequency omega = 0.00000000 a.u. STATIC response NWChem CPHF Module ------------------ scftype = RHF nclosed = 5 nopen = 0 variables = 550 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 SCF residual: 1.2741330997975380E-006 Iterative solution of linear equations No. of variables 550 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 Start time 1744.7 iter nsub residual time ---- ------ -------- --------- 1 3 1.97D+00 1767.0 2 6 1.98D+00 1790.1 3 9 1.32D-01 1814.4 4 12 1.01D-02 1839.1 5 15 3.29D-04 1862.2 1 >Read Failed 1 >Read Failed 0 >Read Failed ------------------------------------------------------------------------ grid_quadv0: rtdb_put failed 911 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 29: task dft property ------------------------------------------------------------------------ ------------------------------------------------------------------------ An error occured in the Runtime Database ------------------------------------------------------------------------ For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki For further details see manual section: grid_quadv0: rtdb_put failed 911 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ An error occured in the Runtime Database ------------------------------------------------------------------------ For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki For further details see manual section: