argument 1 = h2o_t.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 12:53:55 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_t.nw prefix = H2O_VTZ. data base = ./H2O_VTZ.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 1.53300000E+04 0.000508 1 S 2.29900000E+03 0.003929 1 S 5.22400000E+02 0.020243 1 S 1.47300000E+02 0.079181 1 S 4.75500000E+01 0.230687 1 S 1.67600000E+01 0.433118 1 S 6.20700000E+00 0.350260 1 S 6.88200000E-01 -0.008154 2 S 1.53300000E+04 -0.000115 2 S 2.29900000E+03 -0.000895 2 S 5.22400000E+02 -0.004636 2 S 1.47300000E+02 -0.018724 2 S 4.75500000E+01 -0.058463 2 S 1.67600000E+01 -0.136463 2 S 6.20700000E+00 -0.175740 2 S 6.88200000E-01 0.603418 3 S 1.75200000E+00 1.000000 4 S 2.38400000E-01 1.000000 5 P 3.44600000E+01 0.015928 5 P 7.74900000E+00 0.099740 5 P 2.28000000E+00 0.310492 6 P 7.15600000E-01 1.000000 7 P 2.14000000E-01 1.000000 8 D 2.31400000E+00 1.000000 9 D 6.45000000E-01 1.000000 10 F 1.42800000E+00 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 2 S 3.25800000E-01 1.000000 3 S 1.02700000E-01 1.000000 4 P 1.40700000E+00 1.000000 5 P 3.88000000E-01 1.000000 6 D 1.05700000E+00 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d 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-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a1 23 a2 7 b1 17 b2 11 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: 58 number of shells: 22 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: -75.78028790 Non-variational initial energy ------------------------------ Total energy = -75.915885 1-e energy = -121.544831 2-e energy = 36.566173 HOMO = -0.473750 LUMO = 0.062822 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: 40.2 Time prior to 1st pass: 40.3 Grid_pts file = ./H2O_VTZ.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 26100982 Stack Space remaining (MW): 78.64 78642764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3296832769 -8.54D+01 9.46D-03 4.75D-01 66.6 d= 0,ls=0.0,diis 2 -76.2828421874 4.68D-02 5.81D-03 1.01D+00 81.0 d= 0,ls=0.0,diis 3 -76.3699646675 -8.71D-02 9.11D-04 3.05D-02 95.3 d= 0,ls=0.0,diis 4 -76.3722306295 -2.27D-03 1.63D-04 5.79D-04 109.4 d= 0,ls=0.0,diis 5 -76.3722820503 -5.14D-05 1.39D-05 6.47D-06 122.3 d= 0,ls=0.0,diis 6 -76.3722826757 -6.25D-07 1.23D-06 2.52D-08 138.0 Total DFT energy = -76.372282675720 One electron energy = -122.900559746234 Coulomb energy = 46.710352620534 Exchange-Corr. energy = -9.244848731555 Nuclear repulsion energy = 9.062773181535 Numeric. integr. density = 10.000001680355 Total iterative time = 97.9s 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=-1.873818D+01 Symmetry=a1 MO Center= -4.7D-18, -1.8D-20, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.971814 1 O s 3 0.051714 1 O s Vector 2 Occ=2.000000D+00 E=-9.093249D-01 Symmetry=a1 MO Center= 5.9D-17, -2.6D-16, 8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483404 1 O s 4 0.262224 1 O s 3 0.141195 1 O s 31 0.094689 2 H s 45 0.094689 3 H s 32 0.083829 2 H s 46 0.083829 3 H s 10 0.078854 1 O pz 7 0.066817 1 O pz Vector 3 Occ=2.000000D+00 E=-4.760479D-01 Symmetry=b1 MO Center= -4.1D-16, -1.1D-17, 9.8D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.326717 1 O px 5 0.295934 1 O px 32 0.209470 2 H s 46 -0.209470 3 H s 31 0.150937 2 H s 45 -0.150937 3 H s 11 0.149074 1 O px 33 0.079139 2 H s 47 -0.079139 3 H s Vector 4 Occ=2.000000D+00 E=-3.162456D-01 Symmetry=a1 MO Center= -6.8D-17, 5.0D-31, -1.8D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.366058 1 O pz 7 0.323737 1 O pz 13 0.302890 1 O pz 4 -0.262570 1 O s 2 -0.187972 1 O s 32 0.112090 2 H s 46 0.112090 3 H s 31 0.084816 2 H s 45 0.084816 3 H s 3 -0.058910 1 O s Vector 5 Occ=2.000000D+00 E=-2.464141D-01 Symmetry=b2 MO Center= -9.1D-16, 3.1D-16, -7.7D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.420266 1 O py 12 0.390878 1 O py 6 0.368425 1 O py 38 0.034314 2 H py 52 0.034314 3 H py Vector 6 Occ=0.000000D+00 E= 7.150753D-03 Symmetry=a1 MO Center= 4.1D-16, 1.4D-16, 5.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.172298 1 O s 33 -0.778503 2 H s 47 -0.778503 3 H s 13 0.358966 1 O pz 32 -0.282249 2 H s 46 -0.282249 3 H s 10 0.206202 1 O pz 2 0.174137 1 O s 7 0.125892 1 O pz 37 0.068287 2 H px Vector 7 Occ=0.000000D+00 E= 7.917860D-02 Symmetry=b1 MO Center= 1.3D-15, -1.7D-31, 6.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.421438 2 H s 47 -1.421438 3 H s 11 -0.721416 1 O px 8 -0.270595 1 O px 32 0.234468 2 H s 46 -0.234468 3 H s 5 -0.207565 1 O px 37 -0.059596 2 H px 51 -0.059596 3 H px 39 -0.044922 2 H pz Vector 8 Occ=0.000000D+00 E= 3.420291D-01 Symmetry=b1 MO Center= 6.2D-14, -2.0D-16, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.302536 2 H s 46 -1.302536 3 H s 33 -0.941436 2 H s 47 0.941436 3 H s 11 -0.806400 1 O px 8 -0.252134 1 O px 5 -0.131513 1 O px 31 0.132099 2 H s 45 -0.132099 3 H s 39 0.095891 2 H pz Vector 9 Occ=0.000000D+00 E= 3.607274D-01 Symmetry=a1 MO Center= -6.9D-14, 4.0D-16, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.016348 2 H s 46 1.016348 3 H s 33 -0.721962 2 H s 47 -0.721962 3 H s 37 0.270858 2 H px 51 -0.270858 3 H px 13 -0.195965 1 O pz 2 -0.170752 1 O s 10 -0.161772 1 O pz 31 0.135959 2 H s Vector 10 Occ=0.000000D+00 E= 4.686487D-01 Symmetry=a1 MO Center= 1.0D-15, 4.5D-17, -2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.773103 1 O s 13 2.240385 1 O pz 32 -1.915437 2 H s 46 -1.915437 3 H s 37 0.719577 2 H px 51 -0.719577 3 H px 39 0.554396 2 H pz 53 0.554396 3 H pz 33 -0.396188 2 H s 47 -0.396188 3 H s Vector 11 Occ=0.000000D+00 E= 5.458603D-01 Symmetry=b2 MO Center= 3.7D-18, -6.5D-16, -4.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.066919 1 O py 9 -0.739894 1 O py 6 -0.300630 1 O py 38 0.081810 2 H py 52 0.081810 3 H py 20 0.027090 1 O d -1 Vector 12 Occ=0.000000D+00 E= 5.872142D-01 Symmetry=b1 MO Center= 6.5D-15, -3.9D-30, -1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.921697 1 O px 32 -1.484683 2 H s 46 1.484683 3 H s 33 -1.430600 2 H s 47 1.430600 3 H s 37 0.776129 2 H px 51 0.776129 3 H px 39 0.517512 2 H pz 53 -0.517512 3 H pz 22 -0.378490 1 O d 1 Vector 13 Occ=0.000000D+00 E= 6.203901D-01 Symmetry=a1 MO Center= 9.9D-16, -2.9D-16, 6.8D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.619546 1 O pz 32 -1.191430 2 H s 46 -1.191430 3 H s 4 1.080698 1 O s 37 0.646623 2 H px 51 -0.646623 3 H px 39 -0.614850 2 H pz 53 -0.614850 3 H pz 33 0.230476 2 H s 47 0.230476 3 H s Vector 14 Occ=0.000000D+00 E= 6.339227D-01 Symmetry=a2 MO Center= -1.5D-15, 5.8D-16, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.806338 2 H py 52 -0.806338 3 H py 35 -0.042374 2 H py 49 0.042374 3 H py 14 0.026472 1 O d -2 Vector 15 Occ=0.000000D+00 E= 7.612875D-01 Symmetry=b2 MO Center= 7.1D-15, -9.9D-16, 1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.186855 1 O py 38 -0.973572 2 H py 52 -0.973572 3 H py 35 0.057475 2 H py 49 0.057475 3 H py 20 -0.055710 1 O d -1 40 0.036670 2 H d -2 54 -0.036670 3 H d -2 Vector 16 Occ=0.000000D+00 E= 8.848825D-01 Symmetry=a1 MO Center= -5.0D-15, 9.5D-16, -1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.997224 1 O s 32 -2.862913 2 H s 46 -2.862913 3 H s 13 1.755757 1 O pz 37 1.221988 2 H px 51 -1.221988 3 H px 10 0.914538 1 O pz 2 -0.879057 1 O s 33 -0.660731 2 H s 47 -0.660731 3 H s Vector 17 Occ=0.000000D+00 E= 9.574121D-01 Symmetry=b1 MO Center= 3.9D-16, -1.2D-16, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.894700 1 O px 32 -1.068010 2 H s 46 1.068010 3 H s 39 1.042827 2 H pz 53 -1.042827 3 H pz 37 -0.492436 2 H px 51 -0.492436 3 H px 33 -0.159847 2 H s 47 0.159847 3 H s 8 0.116017 1 O px Vector 18 Occ=0.000000D+00 E= 1.242118D+00 Symmetry=a1 MO Center= 8.7D-13, -9.0D-17, 5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.237125 1 O s 37 1.147460 2 H px 51 -1.147460 3 H px 32 -0.953675 2 H s 46 -0.953675 3 H s 2 0.830593 1 O s 39 0.797740 2 H pz 53 0.797740 3 H pz 10 0.571731 1 O pz 13 0.370400 1 O pz Vector 19 Occ=0.000000D+00 E= 1.243945D+00 Symmetry=b1 MO Center= -8.6D-13, -1.8D-16, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.400830 2 H px 51 1.400830 3 H px 32 -1.213170 2 H s 46 1.213170 3 H s 8 1.080559 1 O px 11 1.046303 1 O px 39 1.034484 2 H pz 53 -1.034484 3 H pz 33 -0.898124 2 H s 47 0.898124 3 H s Vector 20 Occ=0.000000D+00 E= 1.676064D+00 Symmetry=b2 MO Center= 1.6D-14, -2.8D-16, -1.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.130199 1 O d -1 12 0.713020 1 O py 38 -0.668852 2 H py 52 -0.668852 3 H py 41 0.069615 2 H d -1 55 0.069615 3 H d -1 9 0.035546 1 O py 35 0.030315 2 H py 49 0.030315 3 H py 40 -0.025337 2 H d -2 Vector 21 Occ=0.000000D+00 E= 1.732239D+00 Symmetry=a2 MO Center= -2.8D-14, -1.0D-15, -4.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.227022 1 O d -2 38 -0.620514 2 H py 52 0.620514 3 H py 35 0.054929 2 H py 49 -0.054929 3 H py 40 0.051366 2 H d -2 54 0.051366 3 H d -2 Vector 22 Occ=0.000000D+00 E= 1.774672D+00 Symmetry=b1 MO Center= 6.6D-16, 8.5D-16, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.371300 2 H s 46 -4.371300 3 H s 11 -3.021489 1 O px 37 -1.736998 2 H px 51 -1.736998 3 H px 8 -1.714761 1 O px 22 1.679862 1 O d 1 39 -1.191418 2 H pz 53 1.191418 3 H pz 31 -0.405384 2 H s Vector 23 Occ=0.000000D+00 E= 1.805922D+00 Symmetry=a1 MO Center= -7.0D-15, 4.4D-19, 6.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.315339 1 O s 32 -1.183328 2 H s 46 -1.183328 3 H s 21 -1.107044 1 O d 0 39 0.872515 2 H pz 53 0.872515 3 H pz 23 0.609363 1 O d 2 2 0.422865 1 O s 31 0.304638 2 H s 45 0.304638 3 H s Vector 24 Occ=0.000000D+00 E= 1.907588D+00 Symmetry=a1 MO Center= -6.0D-15, -5.9D-18, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.399708 1 O s 32 -4.461999 2 H s 46 -4.461999 3 H s 13 2.747755 1 O pz 37 1.717654 2 H px 51 -1.717654 3 H px 23 1.388432 1 O d 2 10 0.886519 1 O pz 39 0.849969 2 H pz 53 0.849969 3 H pz Vector 25 Occ=0.000000D+00 E= 2.219523D+00 Symmetry=a1 MO Center= -1.1D-15, 7.9D-17, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.728389 2 H s 46 1.728389 3 H s 4 -1.000429 1 O s 31 -0.944453 2 H s 45 -0.944453 3 H s 13 -0.627094 1 O pz 21 -0.410854 1 O d 0 37 -0.408132 2 H px 51 0.408132 3 H px 2 -0.389981 1 O s Vector 26 Occ=0.000000D+00 E= 2.513074D+00 Symmetry=b1 MO Center= -4.5D-16, 7.3D-17, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -0.908075 2 H s 46 0.908075 3 H s 31 0.891868 2 H s 45 -0.891868 3 H s 22 0.623301 1 O d 1 33 0.576098 2 H s 47 -0.576098 3 H s 8 0.546994 1 O px 11 -0.361471 1 O px 5 -0.317360 1 O px Vector 27 Occ=0.000000D+00 E= 3.021033D+00 Symmetry=b2 MO Center= -4.3D-14, -5.0D-17, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.554993 2 H d -1 55 0.554993 3 H d -1 35 -0.269900 2 H py 49 -0.269900 3 H py 20 -0.256185 1 O d -1 40 -0.250844 2 H d -2 54 0.250844 3 H d -2 38 0.235208 2 H py 52 0.235208 3 H py 6 0.231345 1 O py Vector 28 Occ=0.000000D+00 E= 3.143804D+00 Symmetry=a1 MO Center= -5.2D-14, 9.9D-17, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646203 1 O s 32 -0.605589 2 H s 46 -0.605589 3 H s 44 0.592875 2 H d 2 58 0.592875 3 H d 2 21 -0.397114 1 O d 0 43 0.304002 2 H d 1 57 -0.304002 3 H d 1 31 0.263827 2 H s 45 0.263827 3 H s Vector 29 Occ=0.000000D+00 E= 3.154365D+00 Symmetry=a2 MO Center= 2.2D-14, 7.4D-19, 4.8D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.429671 2 H py 49 -0.429671 3 H py 40 -0.422120 2 H d -2 54 -0.422120 3 H d -2 41 0.406172 2 H d -1 55 -0.406172 3 H d -1 38 -0.249828 2 H py 52 0.249828 3 H py 25 0.122527 1 O f -2 14 0.055868 1 O d -2 Vector 30 Occ=0.000000D+00 E= 3.239575D+00 Symmetry=b1 MO Center= 4.2D-14, -1.4D-16, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.430838 2 H d 1 57 0.430838 3 H d 1 42 0.425410 2 H d 0 56 -0.425410 3 H d 0 37 0.345664 2 H px 51 0.345664 3 H px 34 -0.328239 2 H px 48 -0.328239 3 H px 31 -0.300675 2 H s 45 0.300675 3 H s Vector 31 Occ=0.000000D+00 E= 3.291008D+00 Symmetry=b2 MO Center= 1.6D-14, 7.0D-17, 7.8D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.886766 1 O py 9 -0.841156 1 O py 35 -0.390860 2 H py 49 -0.390860 3 H py 12 0.378804 1 O py 20 0.361536 1 O d -1 40 0.339078 2 H d -2 54 -0.339078 3 H d -2 38 0.131595 2 H py 52 0.131595 3 H py Vector 32 Occ=0.000000D+00 E= 3.436399D+00 Symmetry=b1 MO Center= 6.2D-15, -1.4D-16, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.026050 1 O px 32 -0.882615 2 H s 46 0.882615 3 H s 39 0.708186 2 H pz 53 -0.708186 3 H pz 36 -0.620140 2 H pz 50 0.620140 3 H pz 22 -0.528621 1 O d 1 34 0.401015 2 H px 48 0.401015 3 H px Vector 33 Occ=0.000000D+00 E= 3.507145D+00 Symmetry=a1 MO Center= -1.8D-14, 1.7D-17, 5.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.612965 2 H pz 50 0.612965 3 H pz 39 -0.548634 2 H pz 53 -0.548634 3 H pz 13 0.521580 1 O pz 42 0.446368 2 H d 0 56 0.446368 3 H d 0 4 0.412313 1 O s 34 -0.396321 2 H px 48 0.396321 3 H px Vector 34 Occ=0.000000D+00 E= 3.553060D+00 Symmetry=a2 MO Center= -2.4D-14, 5.5D-16, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.732212 2 H py 49 -0.732212 3 H py 38 -0.487391 2 H py 52 0.487391 3 H py 40 0.387647 2 H d -2 54 0.387647 3 H d -2 41 -0.206370 2 H d -1 55 0.206370 3 H d -1 25 0.179825 1 O f -2 19 -0.125631 1 O d -2 Vector 35 Occ=0.000000D+00 E= 3.626563D+00 Symmetry=b2 MO Center= 2.9D-14, 4.5D-17, 3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.742860 2 H py 52 -0.742860 3 H py 12 0.728344 1 O py 35 0.718158 2 H py 49 0.718158 3 H py 6 0.451150 1 O py 41 0.320931 2 H d -1 55 0.320931 3 H d -1 40 0.307975 2 H d -2 54 -0.307975 3 H d -2 Vector 36 Occ=0.000000D+00 E= 3.645480D+00 Symmetry=b1 MO Center= 8.2D-15, -4.7D-16, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.612657 1 O px 32 -1.393608 2 H s 46 1.393608 3 H s 37 1.112046 2 H px 51 1.112046 3 H px 39 0.939140 2 H pz 53 -0.939140 3 H pz 5 -0.721606 1 O px 11 0.578387 1 O px 34 -0.447103 2 H px Vector 37 Occ=0.000000D+00 E= 3.679876D+00 Symmetry=a1 MO Center= 8.7D-16, -1.9D-16, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.827615 1 O s 32 -1.971389 2 H s 46 -1.971389 3 H s 10 1.517874 1 O pz 37 1.242699 2 H px 51 -1.242699 3 H px 7 -0.901042 1 O pz 39 0.885225 2 H pz 53 0.885225 3 H pz 13 0.594122 1 O pz Vector 38 Occ=0.000000D+00 E= 3.935665D+00 Symmetry=a2 MO Center= 1.8D-15, -1.3D-17, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.069192 1 O d -2 41 0.709846 2 H d -1 55 -0.709846 3 H d -1 40 0.577631 2 H d -2 54 0.577631 3 H d -2 38 -0.509508 2 H py 52 0.509508 3 H py 14 -0.099103 1 O d -2 25 -0.094138 1 O f -2 Vector 39 Occ=0.000000D+00 E= 3.970794D+00 Symmetry=a1 MO Center= -3.0D-15, 1.2D-16, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.028668 1 O s 23 0.933030 1 O d 2 21 -0.543894 1 O d 0 32 -0.517765 2 H s 46 -0.517765 3 H s 36 0.515077 2 H pz 50 0.515077 3 H pz 42 -0.500175 2 H d 0 56 -0.500175 3 H d 0 7 -0.462739 1 O pz Vector 40 Occ=0.000000D+00 E= 4.082419D+00 Symmetry=b1 MO Center= 8.7D-15, 6.2D-17, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.696274 2 H px 51 0.696274 3 H px 42 0.514848 2 H d 0 56 -0.514848 3 H d 0 39 -0.420099 2 H pz 53 0.420099 3 H pz 5 -0.417701 1 O px 43 -0.413668 2 H d 1 57 -0.413668 3 H d 1 44 -0.386671 2 H d 2 Vector 41 Occ=0.000000D+00 E= 4.191232D+00 Symmetry=b2 MO Center= 6.8D-15, 1.4D-16, 1.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.347433 1 O py 40 0.663562 2 H d -2 54 -0.663562 3 H d -2 6 -0.645417 1 O py 20 0.641233 1 O d -1 38 -0.351719 2 H py 52 -0.351719 3 H py 41 0.310263 2 H d -1 55 0.310263 3 H d -1 24 -0.221735 1 O f -3 Vector 42 Occ=0.000000D+00 E= 4.406229D+00 Symmetry=b1 MO Center= 4.5D-14, 4.4D-17, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.859852 2 H s 46 -2.859852 3 H s 8 -1.906637 1 O px 37 -1.582881 2 H px 51 -1.582881 3 H px 11 -1.431187 1 O px 22 1.003354 1 O d 1 39 -0.896332 2 H pz 53 0.896332 3 H pz 44 0.869004 2 H d 2 Vector 43 Occ=0.000000D+00 E= 4.592927D+00 Symmetry=a1 MO Center= -1.5D-14, -2.1D-17, 2.7D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.867066 1 O s 32 -2.538279 2 H s 46 -2.538279 3 H s 2 1.022970 1 O s 23 1.024751 1 O d 2 37 1.025100 2 H px 51 -1.025100 3 H px 10 1.008241 1 O pz 13 0.932628 1 O pz 39 0.831108 2 H pz Vector 44 Occ=0.000000D+00 E= 4.737251D+00 Symmetry=a1 MO Center= -1.7D-15, 2.6D-17, 5.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.994011 1 O s 10 1.965252 1 O pz 32 -1.831303 2 H s 46 -1.831303 3 H s 13 0.838775 1 O pz 37 0.838053 2 H px 51 -0.838053 3 H px 21 0.831833 1 O d 0 42 0.603073 2 H d 0 56 0.603073 3 H d 0 Vector 45 Occ=0.000000D+00 E= 5.005597D+00 Symmetry=b1 MO Center= -3.1D-15, 8.2D-17, 1.3D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.754739 1 O px 32 -2.477139 2 H s 46 2.477139 3 H s 22 -1.299508 1 O d 1 11 1.200422 1 O px 37 0.941123 2 H px 51 0.941123 3 H px 39 0.839310 2 H pz 53 -0.839310 3 H pz 5 -0.696297 1 O px Vector 46 Occ=0.000000D+00 E= 5.444574D+00 Symmetry=b2 MO Center= 5.2D-16, 5.2D-17, -3.0D-04, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.972756 1 O f -1 24 -0.284224 1 O f -3 40 0.283435 2 H d -2 54 -0.283435 3 H d -2 41 -0.201675 2 H d -1 55 -0.201675 3 H d -1 9 0.174094 1 O py 15 0.165964 1 O d -1 20 0.137016 1 O d -1 6 -0.067315 1 O py Vector 47 Occ=0.000000D+00 E= 5.886525D+00 Symmetry=a1 MO Center= 3.7D-15, -6.0D-17, 1.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.871167 1 O pz 21 0.776596 1 O d 0 27 0.668476 1 O f 0 29 0.565304 1 O f 2 34 0.474928 2 H px 48 -0.474928 3 H px 42 0.434572 2 H d 0 56 0.434572 3 H d 0 39 -0.419877 2 H pz 53 -0.419877 3 H pz Vector 48 Occ=0.000000D+00 E= 6.274504D+00 Symmetry=b2 MO Center= 2.0D-14, 1.7D-16, -8.7D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.097754 1 O d -1 20 -0.498918 1 O d -1 24 0.385378 1 O f -3 9 0.310639 1 O py 41 0.229546 2 H d -1 55 0.229546 3 H d -1 35 -0.161801 2 H py 49 -0.161801 3 H py 12 -0.152819 1 O py 6 -0.115261 1 O py Vector 49 Occ=0.000000D+00 E= 6.285323D+00 Symmetry=a2 MO Center= -1.1D-14, -2.1D-16, -4.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.140182 1 O d -2 19 -0.477444 1 O d -2 25 0.273491 1 O f -2 40 0.204675 2 H d -2 54 0.204675 3 H d -2 35 -0.122267 2 H py 49 0.122267 3 H py 38 0.107185 2 H py 52 -0.107185 3 H py 41 0.078258 2 H d -1 Vector 50 Occ=0.000000D+00 E= 6.358110D+00 Symmetry=a1 MO Center= 1.3D-14, -1.6D-16, 3.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.932647 1 O s 16 0.715832 1 O d 0 1 0.693950 1 O s 29 -0.668085 1 O f 2 3 -0.505574 1 O s 18 -0.458045 1 O d 2 31 0.433790 2 H s 45 0.433790 3 H s 21 -0.388408 1 O d 0 27 0.380051 1 O f 0 Vector 51 Occ=0.000000D+00 E= 6.415509D+00 Symmetry=b2 MO Center= 3.1D-15, -9.0D-17, -4.2D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.082152 1 O f -3 9 0.964322 1 O py 20 0.929441 1 O d -1 40 0.565596 2 H d -2 54 -0.565596 3 H d -2 15 -0.423636 1 O d -1 38 -0.408236 2 H py 52 -0.408236 3 H py 35 -0.401333 2 H py 49 -0.401333 3 H py Vector 52 Occ=0.000000D+00 E= 6.487489D+00 Symmetry=a1 MO Center= 7.9D-15, 4.0D-16, -1.4D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.530962 1 O s 32 -1.134543 2 H s 46 -1.134543 3 H s 21 1.116424 1 O d 0 16 -0.908810 1 O d 0 13 0.832790 1 O pz 37 0.617985 2 H px 51 -0.617985 3 H px 10 0.591294 1 O pz 27 0.550237 1 O f 0 Vector 53 Occ=0.000000D+00 E= 6.539661D+00 Symmetry=b1 MO Center= -2.5D-14, 1.9D-16, -3.0D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.799507 1 O px 22 -0.975641 1 O d 1 30 -0.971603 1 O f 3 32 -0.895892 2 H s 46 0.895892 3 H s 11 0.725988 1 O px 5 -0.656187 1 O px 31 -0.640290 2 H s 45 0.640290 3 H s 36 0.524053 2 H pz Vector 54 Occ=0.000000D+00 E= 6.624692D+00 Symmetry=a2 MO Center= -1.6D-14, -8.0D-17, -4.4D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.238460 1 O f -2 19 1.197330 1 O d -2 40 0.555017 2 H d -2 54 0.555017 3 H d -2 35 -0.480170 2 H py 49 0.480170 3 H py 41 0.407316 2 H d -1 55 -0.407316 3 H d -1 14 -0.359672 1 O d -2 38 -0.357565 2 H py Vector 55 Occ=0.000000D+00 E= 6.861508D+00 Symmetry=a1 MO Center= -9.1D-16, 7.7D-17, -1.0D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.149104 1 O d 2 4 1.133946 1 O s 18 -0.985200 1 O d 2 29 0.576866 1 O f 2 2 -0.556223 1 O s 31 -0.511332 2 H s 45 -0.511332 3 H s 21 -0.480945 1 O d 0 27 -0.475928 1 O f 0 44 0.275592 2 H d 2 Vector 56 Occ=0.000000D+00 E= 7.133436D+00 Symmetry=b1 MO Center= 1.5D-15, 2.9D-17, -6.7D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.662137 1 O d 1 28 1.249838 1 O f 1 8 -1.042560 1 O px 32 0.869738 2 H s 46 -0.869738 3 H s 31 0.771541 2 H s 45 -0.771541 3 H s 11 -0.704862 1 O px 34 -0.687925 2 H px 48 -0.687925 3 H px Vector 57 Occ=0.000000D+00 E= 7.559783D+00 Symmetry=b1 MO Center= -3.1D-15, 9.8D-17, 1.0D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.775603 1 O px 32 -2.119223 2 H s 46 2.119223 3 H s 17 -1.109131 1 O d 1 37 0.918882 2 H px 51 0.918882 3 H px 34 0.831736 2 H px 48 0.831736 3 H px 22 -0.699576 1 O d 1 39 0.620168 2 H pz Vector 58 Occ=0.000000D+00 E= 1.185548D+01 Symmetry=a1 MO Center= 4.0D-16, 5.2D-18, 1.4D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.729274 1 O s 1 3.687034 1 O s 4 3.633141 1 O s 32 -3.584314 2 H s 46 -3.584314 3 H s 3 -2.646357 1 O s 10 2.513901 1 O pz 37 1.460186 2 H px 51 -1.460186 3 H px 23 1.265895 1 O d 2 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 0.708118 0.354059 0.354059 0.000000 2 2 0 0 -3.087076 -3.783542 -3.783542 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 -5.498010 -2.749005 -2.749005 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.708095 -3.250056 -3.250056 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: 58 number of shells: 22 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 0.009823 2 H 1.496664 0.000000 0.846645 0.007676 0.000000 -0.004912 3 H -1.496664 0.000000 0.846645 -0.007676 0.000000 -0.004912 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.21 | 0.70 | ---------------------------------------- | WALL | 0.86 | 2.81 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -76.37228268 0.0D+00 0.00819 0.00550 0.00000 0.00000 186.1 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 0.00343 2 Stretch 1 3 0.97000 0.00343 3 Bend 2 1 3 109.47100 0.00819 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-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a1 23 a2 7 b1 17 b2 11 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: 58 number of shells: 22 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: 232.2 Time prior to 1st pass: 232.5 Grid_pts file = ./H2O_VTZ.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 26100982 Stack Space remaining (MW): 78.64 78642764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3727841045 -8.55D+01 7.45D-04 2.65D-03 281.9 d= 0,ls=0.0,diis 2 -76.3730506638 -2.67D-04 4.06D-05 1.55D-05 311.2 d= 0,ls=0.0,diis 3 -76.3730514642 -8.00D-07 1.91D-05 6.56D-06 340.2 d= 0,ls=0.0,diis 4 -76.3730517911 -3.27D-07 7.99D-06 2.40D-06 368.8 Total DFT energy = -76.373051791141 One electron energy = -122.996093063054 Coulomb energy = 46.751319212604 Exchange-Corr. energy = -9.250636708187 Nuclear repulsion energy = 9.122358767496 Numeric. integr. density = 10.000000349449 Total iterative time = 136.5s 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=-1.873971D+01 Symmetry=a1 MO Center= 5.4D-18, -1.9D-20, -1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.971924 1 O s 3 0.051715 1 O s Vector 2 Occ=2.000000D+00 E=-9.151585D-01 Symmetry=a1 MO Center= 1.1D-16, -7.2D-16, 7.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480653 1 O s 4 0.257226 1 O s 3 0.140504 1 O s 31 0.096319 2 H s 45 0.096319 3 H s 32 0.085402 2 H s 46 0.085402 3 H s 10 0.082515 1 O pz 7 0.070726 1 O pz Vector 3 Occ=2.000000D+00 E=-4.693833D-01 Symmetry=b1 MO Center= 9.3D-16, 1.1D-16, 8.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.328867 1 O px 5 0.297934 1 O px 32 0.209787 2 H s 46 -0.209787 3 H s 11 0.153325 1 O px 31 0.150106 2 H s 45 -0.150106 3 H s 33 0.082269 2 H s 47 -0.082269 3 H s Vector 4 Occ=2.000000D+00 E=-3.262404D-01 Symmetry=a1 MO Center= 7.2D-16, -7.4D-16, -2.0D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.360738 1 O pz 7 0.320134 1 O pz 13 0.291175 1 O pz 4 -0.276807 1 O s 2 -0.197644 1 O s 32 0.118004 2 H s 46 0.118004 3 H s 31 0.087619 2 H s 45 0.087619 3 H s 3 -0.061648 1 O s Vector 5 Occ=2.000000D+00 E=-2.480877D-01 Symmetry=b2 MO Center= 2.7D-16, -1.4D-16, -9.6D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.420419 1 O py 12 0.389088 1 O py 6 0.368554 1 O py 38 0.035070 2 H py 52 0.035070 3 H py Vector 6 Occ=0.000000D+00 E= 7.708827D-03 Symmetry=a1 MO Center= -1.4D-15, 2.8D-16, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.156973 1 O s 33 -0.780697 2 H s 47 -0.780697 3 H s 13 0.366084 1 O pz 32 -0.267516 2 H s 46 -0.267516 3 H s 10 0.210834 1 O pz 2 0.169246 1 O s 7 0.128319 1 O pz 37 0.064225 2 H px Vector 7 Occ=0.000000D+00 E= 8.040758D-02 Symmetry=b1 MO Center= -3.2D-15, -6.8D-32, 6.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.453657 2 H s 47 -1.453657 3 H s 11 -0.709462 1 O px 8 -0.270306 1 O px 32 0.236737 2 H s 46 -0.236737 3 H s 5 -0.207953 1 O px 37 -0.059504 2 H px 51 -0.059504 3 H px 39 -0.045616 2 H pz Vector 8 Occ=0.000000D+00 E= 3.357967D-01 Symmetry=b1 MO Center= 2.4D-15, -1.2D-30, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.296756 2 H s 46 -1.296756 3 H s 33 -0.968907 2 H s 47 0.968907 3 H s 11 -0.793181 1 O px 8 -0.245467 1 O px 31 0.136593 2 H s 45 -0.136593 3 H s 5 -0.126093 1 O px 39 0.076420 2 H pz Vector 9 Occ=0.000000D+00 E= 3.798688D-01 Symmetry=a1 MO Center= -6.0D-15, -1.9D-15, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.005256 2 H s 46 1.005256 3 H s 33 -0.736982 2 H s 47 -0.736982 3 H s 37 0.287183 2 H px 51 -0.287183 3 H px 10 -0.190226 1 O pz 13 -0.179857 1 O pz 2 -0.177811 1 O s 7 -0.152588 1 O pz Vector 10 Occ=0.000000D+00 E= 4.655959D-01 Symmetry=a1 MO Center= 9.4D-16, -1.2D-16, -3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.810197 1 O s 13 2.338554 1 O pz 32 -2.011730 2 H s 46 -2.011730 3 H s 37 0.658954 2 H px 51 -0.658954 3 H px 39 0.594164 2 H pz 53 0.594164 3 H pz 33 -0.360697 2 H s 47 -0.360697 3 H s Vector 11 Occ=0.000000D+00 E= 5.451047D-01 Symmetry=b2 MO Center= 6.6D-15, 3.8D-16, -5.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.061619 1 O py 9 -0.739294 1 O py 6 -0.300682 1 O py 38 0.085787 2 H py 52 0.085787 3 H py 20 0.028715 1 O d -1 Vector 12 Occ=0.000000D+00 E= 5.910275D-01 Symmetry=b1 MO Center= -8.7D-14, 4.6D-15, -1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.879154 1 O px 32 -1.497728 2 H s 46 1.497728 3 H s 33 -1.462980 2 H s 47 1.462980 3 H s 37 0.760969 2 H px 51 0.760969 3 H px 39 0.573577 2 H pz 53 -0.573577 3 H pz 22 -0.394583 1 O d 1 Vector 13 Occ=0.000000D+00 E= 5.929678D-01 Symmetry=a1 MO Center= 1.1D-13, 6.5D-16, 3.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.631858 1 O pz 4 1.256991 1 O s 32 -1.232680 2 H s 46 -1.232680 3 H s 37 0.665796 2 H px 51 -0.665796 3 H px 39 -0.546061 2 H pz 53 -0.546061 3 H pz 33 0.200477 2 H s 47 0.200477 3 H s Vector 14 Occ=0.000000D+00 E= 6.447484D-01 Symmetry=a2 MO Center= -2.5D-15, -4.9D-15, 4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.816057 2 H py 52 -0.816057 3 H py 35 -0.043593 2 H py 49 0.043593 3 H py 14 0.025626 1 O d -2 Vector 15 Occ=0.000000D+00 E= 7.411838D-01 Symmetry=b2 MO Center= -3.6D-16, 1.8D-15, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.185270 1 O py 38 -0.963069 2 H py 52 -0.963069 3 H py 35 0.055626 2 H py 49 0.055626 3 H py 40 0.039852 2 H d -2 54 -0.039852 3 H d -2 20 -0.038607 1 O d -1 Vector 16 Occ=0.000000D+00 E= 8.856734D-01 Symmetry=a1 MO Center= -1.9D-14, -1.0D-16, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.897557 1 O s 32 -2.805828 2 H s 46 -2.805828 3 H s 13 1.761912 1 O pz 37 1.107645 2 H px 51 -1.107645 3 H px 10 0.935599 1 O pz 2 -0.891100 1 O s 39 0.694211 2 H pz 53 0.694211 3 H pz Vector 17 Occ=0.000000D+00 E= 9.739460D-01 Symmetry=b1 MO Center= 5.8D-15, 2.4D-17, 3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.756519 1 O px 39 1.076854 2 H pz 53 -1.076854 3 H pz 32 -0.978166 2 H s 46 0.978166 3 H s 37 -0.537699 2 H px 51 -0.537699 3 H px 8 0.176986 1 O px 33 -0.138179 2 H s 47 0.138179 3 H s Vector 18 Occ=0.000000D+00 E= 1.237550D+00 Symmetry=b1 MO Center= 9.2D-14, 1.9D-16, 5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.440437 2 H px 51 1.440437 3 H px 32 -1.201052 2 H s 46 1.201052 3 H s 8 1.063063 1 O px 39 1.019427 2 H pz 53 -1.019427 3 H pz 33 -0.905503 2 H s 47 0.905503 3 H s 11 0.896009 1 O px Vector 19 Occ=0.000000D+00 E= 1.258168D+00 Symmetry=a1 MO Center= -9.5D-14, -8.2D-17, 5.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.257012 1 O s 37 1.103042 2 H px 51 -1.103042 3 H px 32 -0.959069 2 H s 46 -0.959069 3 H s 39 0.862815 2 H pz 53 0.862815 3 H pz 2 0.833115 1 O s 10 0.599189 1 O pz 13 0.381320 1 O pz Vector 20 Occ=0.000000D+00 E= 1.701701D+00 Symmetry=b2 MO Center= 5.4D-14, -4.1D-17, -3.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.155972 1 O d -1 12 0.735557 1 O py 38 -0.691066 2 H py 52 -0.691066 3 H py 41 0.067294 2 H d -1 55 0.067294 3 H d -1 9 0.041821 1 O py 35 0.034609 2 H py 49 0.034609 3 H py Vector 21 Occ=0.000000D+00 E= 1.723497D+00 Symmetry=a2 MO Center= -6.5D-14, 1.3D-16, -2.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.220232 1 O d -2 38 -0.620449 2 H py 52 0.620449 3 H py 40 0.051097 2 H d -2 54 0.051097 3 H d -2 35 0.050606 2 H py 49 -0.050606 3 H py Vector 22 Occ=0.000000D+00 E= 1.765413D+00 Symmetry=b1 MO Center= -1.4D-14, -5.4D-16, -1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.478796 2 H s 46 -4.478796 3 H s 11 -2.887567 1 O px 37 -1.772469 2 H px 51 -1.772469 3 H px 8 -1.748052 1 O px 22 1.704912 1 O d 1 39 -1.278806 2 H pz 53 1.278806 3 H pz 31 -0.413012 2 H s Vector 23 Occ=0.000000D+00 E= 1.825967D+00 Symmetry=a1 MO Center= -8.7D-15, -2.7D-17, 6.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.984885 1 O s 32 -1.415721 2 H s 46 -1.415721 3 H s 21 -1.061928 1 O d 0 39 0.966828 2 H pz 53 0.966828 3 H pz 23 0.806473 1 O d 2 2 0.376672 1 O s 10 0.336585 1 O pz 31 0.223551 2 H s Vector 24 Occ=0.000000D+00 E= 1.900599D+00 Symmetry=a1 MO Center= -1.6D-15, -1.4D-16, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.130645 1 O s 32 -4.333509 2 H s 46 -4.333509 3 H s 13 2.830889 1 O pz 37 1.579552 2 H px 51 -1.579552 3 H px 23 1.232493 1 O d 2 10 0.899130 1 O pz 39 0.817724 2 H pz 53 0.817724 3 H pz Vector 25 Occ=0.000000D+00 E= 2.179443D+00 Symmetry=a1 MO Center= 9.4D-15, 1.4D-16, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.607783 2 H s 46 1.607783 3 H s 31 -0.953641 2 H s 45 -0.953641 3 H s 4 -0.740313 1 O s 13 -0.432179 1 O pz 2 -0.423851 1 O s 10 -0.387135 1 O pz 23 0.374529 1 O d 2 33 -0.369287 2 H s Vector 26 Occ=0.000000D+00 E= 2.532329D+00 Symmetry=b1 MO Center= -1.3D-15, -8.7D-17, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.878978 2 H s 45 -0.878978 3 H s 32 -0.746463 2 H s 46 0.746463 3 H s 22 0.680780 1 O d 1 33 0.609556 2 H s 47 -0.609556 3 H s 11 -0.528603 1 O px 8 0.510774 1 O px 5 -0.325805 1 O px Vector 27 Occ=0.000000D+00 E= 2.981775D+00 Symmetry=b2 MO Center= -2.7D-14, -3.0D-17, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.527305 2 H d -1 55 0.527305 3 H d -1 40 -0.333012 2 H d -2 54 0.333012 3 H d -2 20 -0.294801 1 O d -1 35 -0.236162 2 H py 49 -0.236162 3 H py 38 0.221342 2 H py 52 0.221342 3 H py 6 0.164720 1 O py Vector 28 Occ=0.000000D+00 E= 3.121228D+00 Symmetry=a1 MO Center= -3.1D-14, 1.5D-16, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.082999 1 O s 32 -0.878914 2 H s 46 -0.878914 3 H s 44 0.596151 2 H d 2 58 0.596151 3 H d 2 21 -0.404975 1 O d 0 13 0.365846 1 O pz 43 0.320945 2 H d 1 57 -0.320945 3 H d 1 31 0.295502 2 H s Vector 29 Occ=0.000000D+00 E= 3.192680D+00 Symmetry=a2 MO Center= 3.6D-15, -1.9D-17, 4.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.497963 2 H py 49 -0.497963 3 H py 40 -0.396263 2 H d -2 54 -0.396263 3 H d -2 41 0.381320 2 H d -1 55 -0.381320 3 H d -1 38 -0.300237 2 H py 52 0.300237 3 H py 25 0.132770 1 O f -2 14 0.056854 1 O d -2 Vector 30 Occ=0.000000D+00 E= 3.280136D+00 Symmetry=b1 MO Center= 1.5D-14, -9.8D-17, 4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.487548 2 H d 0 56 -0.487548 3 H d 0 43 0.420705 2 H d 1 57 0.420705 3 H d 1 37 0.344207 2 H px 51 0.344207 3 H px 22 -0.326431 1 O d 1 31 -0.308203 2 H s 45 0.308203 3 H s 34 -0.261777 2 H px Vector 31 Occ=0.000000D+00 E= 3.282395D+00 Symmetry=b2 MO Center= 1.5D-14, 2.0D-17, 5.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.906090 1 O py 9 -0.841073 1 O py 35 -0.410758 2 H py 49 -0.410758 3 H py 12 0.383067 1 O py 20 0.362817 1 O d -1 40 0.321534 2 H d -2 54 -0.321534 3 H d -2 38 0.136284 2 H py 52 0.136284 3 H py Vector 32 Occ=0.000000D+00 E= 3.436841D+00 Symmetry=b1 MO Center= 2.4D-14, -6.2D-16, 3.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.862201 1 O px 32 -0.703991 2 H s 46 0.703991 3 H s 39 0.656620 2 H pz 53 -0.656620 3 H pz 36 -0.591121 2 H pz 50 0.591121 3 H pz 34 0.525453 2 H px 48 0.525453 3 H px 22 -0.408206 1 O d 1 Vector 33 Occ=0.000000D+00 E= 3.511706D+00 Symmetry=a1 MO Center= -3.4D-14, 1.1D-18, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.626269 2 H pz 50 0.626269 3 H pz 39 -0.594444 2 H pz 53 -0.594444 3 H pz 42 0.428440 2 H d 0 56 0.428440 3 H d 0 34 -0.369550 2 H px 48 0.369550 3 H px 13 0.359481 1 O pz 21 0.258794 1 O d 0 Vector 34 Occ=0.000000D+00 E= 3.569270D+00 Symmetry=a2 MO Center= -3.9D-14, 1.2D-15, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.684677 2 H py 49 -0.684677 3 H py 38 -0.435211 2 H py 52 0.435211 3 H py 40 0.391937 2 H d -2 54 0.391937 3 H d -2 41 -0.294039 2 H d -1 55 0.294039 3 H d -1 19 -0.215192 1 O d -2 25 0.176016 1 O f -2 Vector 35 Occ=0.000000D+00 E= 3.616519D+00 Symmetry=b2 MO Center= 4.5D-14, 4.1D-17, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.735164 2 H py 52 -0.735164 3 H py 12 0.708437 1 O py 35 0.706897 2 H py 49 0.706897 3 H py 6 0.429201 1 O py 41 0.355044 2 H d -1 55 0.355044 3 H d -1 40 0.303185 2 H d -2 54 -0.303185 3 H d -2 Vector 36 Occ=0.000000D+00 E= 3.631751D+00 Symmetry=b1 MO Center= 8.1D-15, -3.1D-16, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.575592 1 O px 32 -1.420019 2 H s 46 1.420019 3 H s 37 1.107250 2 H px 51 1.107250 3 H px 39 0.980131 2 H pz 53 -0.980131 3 H pz 5 -0.704759 1 O px 11 0.548311 1 O px 36 -0.429086 2 H pz Vector 37 Occ=0.000000D+00 E= 3.691013D+00 Symmetry=a1 MO Center= 2.2D-15, -9.0D-17, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.931615 1 O s 32 -2.044026 2 H s 46 -2.044026 3 H s 10 1.592222 1 O pz 37 1.211275 2 H px 51 -1.211275 3 H px 39 0.962707 2 H pz 53 0.962707 3 H pz 7 -0.909062 1 O pz 13 0.657799 1 O pz Vector 38 Occ=0.000000D+00 E= 3.916923D+00 Symmetry=a2 MO Center= 6.2D-15, -4.7D-17, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.017532 1 O d -2 41 0.697178 2 H d -1 55 -0.697178 3 H d -1 40 0.593677 2 H d -2 54 0.593677 3 H d -2 38 -0.545952 2 H py 52 0.545952 3 H py 14 -0.098957 1 O d -2 25 -0.069517 1 O f -2 35 0.064676 2 H py Vector 39 Occ=0.000000D+00 E= 3.942439D+00 Symmetry=a1 MO Center= 3.4D-16, 9.9D-17, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.918821 1 O d 2 4 0.694447 1 O s 21 -0.618875 1 O d 0 42 -0.573062 2 H d 0 56 -0.573062 3 H d 0 36 0.487940 2 H pz 50 0.487940 3 H pz 2 -0.374860 1 O s 37 -0.372493 2 H px 51 0.372493 3 H px Vector 40 Occ=0.000000D+00 E= 4.156241D+00 Symmetry=b1 MO Center= 5.0D-15, 9.6D-17, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.522914 2 H d 1 57 0.522914 3 H d 1 37 -0.512747 2 H px 51 -0.512747 3 H px 39 0.505584 2 H pz 53 -0.505584 3 H pz 5 0.499740 1 O px 42 -0.492855 2 H d 0 56 0.492855 3 H d 0 11 0.420370 1 O px Vector 41 Occ=0.000000D+00 E= 4.188799D+00 Symmetry=b2 MO Center= 6.9D-15, 9.2D-17, 1.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.369777 1 O py 20 0.674615 1 O d -1 6 -0.652274 1 O py 40 0.629661 2 H d -2 54 -0.629661 3 H d -2 41 0.363050 2 H d -1 55 0.363050 3 H d -1 38 -0.341956 2 H py 52 -0.341956 3 H py 24 -0.227142 1 O f -3 Vector 42 Occ=0.000000D+00 E= 4.427227D+00 Symmetry=b1 MO Center= 5.7D-14, 6.2D-17, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.153677 2 H s 46 -3.153677 3 H s 8 -2.064673 1 O px 37 -1.760395 2 H px 51 -1.760395 3 H px 11 -1.408308 1 O px 22 1.167601 1 O d 1 39 -0.929343 2 H pz 44 0.926300 2 H d 2 53 0.929343 3 H pz Vector 43 Occ=0.000000D+00 E= 4.640632D+00 Symmetry=a1 MO Center= -7.3D-15, -2.2D-17, 2.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.185276 1 O s 32 -2.163512 2 H s 46 -2.163512 3 H s 2 1.005815 1 O s 23 0.897634 1 O d 2 37 0.834495 2 H px 51 -0.834495 3 H px 13 0.809035 1 O pz 39 0.811749 2 H pz 53 0.811749 3 H pz Vector 44 Occ=0.000000D+00 E= 4.726658D+00 Symmetry=a1 MO Center= -9.9D-15, 2.5D-17, 2.5D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.762897 1 O s 32 -2.287685 2 H s 46 -2.287685 3 H s 10 2.221835 1 O pz 13 1.043416 1 O pz 37 0.936617 2 H px 51 -0.936617 3 H px 21 0.802536 1 O d 0 34 0.610022 2 H px 48 -0.610022 3 H px Vector 45 Occ=0.000000D+00 E= 4.985902D+00 Symmetry=b1 MO Center= -1.1D-14, 7.1D-17, -3.8D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.612234 1 O px 32 -2.277714 2 H s 46 2.277714 3 H s 22 -1.260297 1 O d 1 11 1.055646 1 O px 39 0.834380 2 H pz 53 -0.834380 3 H pz 37 0.795124 2 H px 51 0.795124 3 H px 5 -0.692189 1 O px Vector 46 Occ=0.000000D+00 E= 5.484229D+00 Symmetry=b2 MO Center= -1.6D-16, 5.9D-17, -2.6D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.941502 1 O f -1 24 -0.403698 1 O f -3 40 0.270801 2 H d -2 54 -0.270801 3 H d -2 41 -0.215506 2 H d -1 55 -0.215506 3 H d -1 15 0.167519 1 O d -1 9 0.129444 1 O py 20 0.108665 1 O d -1 35 -0.060135 2 H py Vector 47 Occ=0.000000D+00 E= 5.980698D+00 Symmetry=a1 MO Center= 4.2D-15, -9.0D-17, 1.3D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.767553 1 O pz 21 0.691648 1 O d 0 2 -0.650992 1 O s 29 0.642696 1 O f 2 32 0.622750 2 H s 46 0.622750 3 H s 27 0.592420 1 O f 0 4 -0.554441 1 O s 34 0.542849 2 H px 48 -0.542849 3 H px Vector 48 Occ=0.000000D+00 E= 6.276662D+00 Symmetry=b2 MO Center= -1.9D-14, 1.4D-16, -7.5D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.045090 1 O d -1 24 0.493980 1 O f -3 9 0.443150 1 O py 20 -0.360779 1 O d -1 41 0.275335 2 H d -1 55 0.275335 3 H d -1 35 -0.212742 2 H py 49 -0.212742 3 H py 40 0.185695 2 H d -2 54 -0.185695 3 H d -2 Vector 49 Occ=0.000000D+00 E= 6.284212D+00 Symmetry=a2 MO Center= 2.8D-14, -2.1D-16, -7.8D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.158514 1 O d -2 19 -0.536275 1 O d -2 25 0.202689 1 O f -2 40 0.174314 2 H d -2 54 0.174314 3 H d -2 38 0.121781 2 H py 52 -0.121781 3 H py 35 -0.099177 2 H py 49 0.099177 3 H py 41 0.068394 2 H d -1 Vector 50 Occ=0.000000D+00 E= 6.371355D+00 Symmetry=a1 MO Center= 2.3D-14, -1.1D-16, 4.0D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.822305 1 O d 0 2 0.734571 1 O s 1 0.551474 1 O s 18 -0.538939 1 O d 2 29 -0.527773 1 O f 2 3 -0.410178 1 O s 21 -0.408934 1 O d 0 31 0.331196 2 H s 45 0.331196 3 H s 27 0.326841 1 O f 0 Vector 51 Occ=0.000000D+00 E= 6.415861D+00 Symmetry=b2 MO Center= 4.0D-15, 6.5D-17, -7.7D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.055058 1 O d -1 24 0.979496 1 O f -3 9 0.958234 1 O py 40 0.555766 2 H d -2 54 -0.555766 3 H d -2 15 -0.544269 1 O d -1 26 0.447899 1 O f -1 38 -0.430519 2 H py 52 -0.430519 3 H py 35 -0.402554 2 H py Vector 52 Occ=0.000000D+00 E= 6.457862D+00 Symmetry=b1 MO Center= -1.4D-14, 2.6D-16, -3.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.730726 1 O px 30 -0.961631 1 O f 3 22 -0.862029 1 O d 1 32 -0.799409 2 H s 46 0.799409 3 H s 11 0.638948 1 O px 5 -0.616083 1 O px 31 -0.576373 2 H s 45 0.576373 3 H s 36 0.535529 2 H pz Vector 53 Occ=0.000000D+00 E= 6.538116D+00 Symmetry=a1 MO Center= -1.3D-14, 2.6D-16, -1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.343765 1 O s 21 1.205961 1 O d 0 32 -0.983298 2 H s 46 -0.983298 3 H s 16 -0.822369 1 O d 0 13 0.794832 1 O pz 10 0.677406 1 O pz 27 0.651649 1 O f 0 18 -0.556714 1 O d 2 37 0.515684 2 H px Vector 54 Occ=0.000000D+00 E= 6.654782D+00 Symmetry=a2 MO Center= -1.7D-14, -1.1D-17, -5.1D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.268453 1 O f -2 19 1.143660 1 O d -2 40 0.537553 2 H d -2 54 0.537553 3 H d -2 35 -0.491070 2 H py 49 0.491070 3 H py 41 0.453098 2 H d -1 55 -0.453098 3 H d -1 38 -0.351778 2 H py 52 0.351778 3 H py Vector 55 Occ=0.000000D+00 E= 6.835020D+00 Symmetry=a1 MO Center= -1.9D-15, 8.0D-17, -1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.154525 1 O d 2 4 1.121196 1 O s 18 -0.903386 1 O d 2 2 -0.650836 1 O s 29 0.648641 1 O f 2 27 -0.580596 1 O f 0 31 -0.512251 2 H s 45 -0.512251 3 H s 21 -0.503232 1 O d 0 1 -0.333226 1 O s Vector 56 Occ=0.000000D+00 E= 7.166865D+00 Symmetry=b1 MO Center= -2.2D-15, 2.9D-17, -1.1D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.673171 1 O d 1 28 1.159024 1 O f 1 8 -0.956028 1 O px 31 0.844811 2 H s 45 -0.844811 3 H s 32 0.715831 2 H s 46 -0.715831 3 H s 11 -0.692678 1 O px 17 -0.652387 1 O d 1 34 -0.615436 2 H px Vector 57 Occ=0.000000D+00 E= 7.618413D+00 Symmetry=b1 MO Center= -7.6D-17, 1.1D-16, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.768496 1 O px 32 -2.198942 2 H s 46 2.198942 3 H s 17 -1.067491 1 O d 1 37 0.935798 2 H px 51 0.935798 3 H px 22 -0.895289 1 O d 1 34 0.879649 2 H px 48 0.879649 3 H px 39 0.628075 2 H pz Vector 58 Occ=0.000000D+00 E= 1.191117D+01 Symmetry=a1 MO Center= -7.7D-15, 4.6D-19, 1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.814062 1 O s 1 3.728095 1 O s 4 3.599428 1 O s 32 -3.587256 2 H s 46 -3.587256 3 H s 10 2.666955 1 O pz 3 -2.626538 1 O s 37 1.395229 2 H px 51 -1.395229 3 H px 23 1.196583 1 O d 2 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.12634294 moments of inertia (a.u.) ------------------ 2.237496407030 0.000000000000 0.000000000000 0.000000000000 6.419033983583 0.000000000000 0.000000000000 0.000000000000 4.181537576553 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 0.736507 0.507567 0.507567 -0.278628 2 2 0 0 -3.255402 -3.702237 -3.702237 4.149071 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 -5.485315 -2.742658 -2.742658 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.645983 -3.326833 -3.326833 2.007683 Line search: step= 1.00 grad=-1.4D-03 hess= 6.8D-04 energy= -76.373052 mode=accept new step= 1.00 predicted energy= -76.373052 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 -0.13306961 2 H 1.0000 0.76218712 0.00000000 0.45855671 3 H 1.0000 -0.76218712 0.00000000 0.45855671 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.1223587675 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.2786277686 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-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a1 23 a2 7 b1 17 b2 11 The DFT is already converged Total DFT energy = -76.373051791141 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: 58 number of shells: 22 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 -0.251465 0.000000 0.000000 0.006615 2 H 1.440325 0.000000 0.866547 -0.002754 0.000000 -0.003307 3 H -1.440325 0.000000 0.866547 0.002754 0.000000 -0.003307 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.14 | 0.71 | ---------------------------------------- | WALL | 0.58 | 2.86 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -76.37305179 -7.7D-04 0.00420 0.00347 0.03142 0.05753 452.0 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 0.96486 -0.00420 2 Stretch 1 3 0.96486 -0.00420 3 Bend 2 1 3 104.36121 0.00089 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-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a1 23 a2 7 b1 17 b2 11 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: 58 number of shells: 22 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: 512.2 Time prior to 1st pass: 512.4 Grid_pts file = ./H2O_VTZ.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 26100982 Stack Space remaining (MW): 78.64 78642764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3730593066 -8.54D+01 2.67D-04 3.60D-04 563.4 d= 0,ls=0.0,diis 2 -76.3730858673 -2.66D-05 1.10D-04 1.61D-04 589.8 d= 0,ls=0.0,diis 3 -76.3730896800 -3.81D-06 5.10D-05 1.18D-04 614.1 d= 0,ls=0.0,diis 4 -76.3730991407 -9.46D-06 4.77D-06 4.51D-07 642.0 d= 0,ls=0.0,diis 5 -76.3730991792 -3.84D-08 5.29D-07 6.30D-09 671.4 Total DFT energy = -76.373099179187 One electron energy = -122.891562443065 Coulomb energy = 46.696149000576 Exchange-Corr. energy = -9.244518460858 Nuclear repulsion energy = 9.066832724159 Numeric. integr. density = 10.000000568553 Total iterative time = 159.2s 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=-1.874116D+01 Symmetry=a1 MO Center= -9.2D-18, -1.8D-20, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.971835 1 O s 3 0.051711 1 O s Vector 2 Occ=2.000000D+00 E=-9.134043D-01 Symmetry=a1 MO Center= 9.6D-16, -2.7D-16, 6.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481314 1 O s 4 0.258947 1 O s 3 0.140640 1 O s 31 0.095421 2 H s 45 0.095421 3 H s 32 0.085104 2 H s 46 0.085104 3 H s 10 0.082847 1 O pz 7 0.070691 1 O pz Vector 3 Occ=2.000000D+00 E=-4.655629D-01 Symmetry=b1 MO Center= -9.4D-16, 2.0D-31, 8.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.330096 1 O px 5 0.297739 1 O px 32 0.209007 2 H s 46 -0.209007 3 H s 11 0.155736 1 O px 31 0.149032 2 H s 45 -0.149032 3 H s 33 0.083810 2 H s 47 -0.083810 3 H s Vector 4 Occ=2.000000D+00 E=-3.279033D-01 Symmetry=a1 MO Center= -2.5D-16, -1.0D-15, -2.0D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.359514 1 O pz 7 0.318993 1 O pz 13 0.288761 1 O pz 4 -0.279025 1 O s 2 -0.198820 1 O s 32 0.120340 2 H s 46 0.120340 3 H s 31 0.088387 2 H s 45 0.088387 3 H s 3 -0.062147 1 O s Vector 5 Occ=2.000000D+00 E=-2.478578D-01 Symmetry=b2 MO Center= -1.2D-18, 1.2D-15, -1.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.420601 1 O py 12 0.389157 1 O py 6 0.368708 1 O py 38 0.035176 2 H py 52 0.035176 3 H py Vector 6 Occ=0.000000D+00 E= 6.230769D-03 Symmetry=a1 MO Center= 5.4D-15, 6.8D-16, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.134414 1 O s 33 -0.775201 2 H s 47 -0.775201 3 H s 13 0.366425 1 O pz 32 -0.260911 2 H s 46 -0.260911 3 H s 10 0.212830 1 O pz 2 0.167672 1 O s 7 0.131272 1 O pz 3 0.062986 1 O s Vector 7 Occ=0.000000D+00 E= 7.887974D-02 Symmetry=b1 MO Center= -6.1D-15, 2.8D-16, 6.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.440405 2 H s 47 -1.440405 3 H s 11 -0.703556 1 O px 8 -0.271591 1 O px 32 0.236930 2 H s 46 -0.236930 3 H s 5 -0.210166 1 O px 37 -0.057622 2 H px 51 -0.057622 3 H px 31 0.045502 2 H s Vector 8 Occ=0.000000D+00 E= 3.318240D-01 Symmetry=b1 MO Center= 4.6D-16, -5.3D-32, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.273539 2 H s 46 -1.273539 3 H s 33 -0.996172 2 H s 47 0.996172 3 H s 11 -0.755585 1 O px 8 -0.238023 1 O px 31 0.137030 2 H s 45 -0.137030 3 H s 5 -0.125627 1 O px 39 0.076338 2 H pz Vector 9 Occ=0.000000D+00 E= 3.792791D-01 Symmetry=a1 MO Center= -3.6D-15, -9.6D-16, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.980895 2 H s 46 0.980895 3 H s 33 -0.750406 2 H s 47 -0.750406 3 H s 37 0.290223 2 H px 51 -0.290223 3 H px 10 -0.195090 1 O pz 2 -0.177606 1 O s 7 -0.158797 1 O pz 13 -0.155806 1 O pz Vector 10 Occ=0.000000D+00 E= 4.660031D-01 Symmetry=a1 MO Center= -9.8D-15, 6.4D-16, -3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.716564 1 O s 13 2.323122 1 O pz 32 -1.985091 2 H s 46 -1.985091 3 H s 37 0.631122 2 H px 51 -0.631122 3 H px 39 0.603475 2 H pz 53 0.603475 3 H pz 33 -0.342789 2 H s 47 -0.342789 3 H s Vector 11 Occ=0.000000D+00 E= 5.445333D-01 Symmetry=b2 MO Center= 6.5D-18, -8.5D-16, -5.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.046665 1 O py 9 -0.738793 1 O py 6 -0.300730 1 O py 38 0.098169 2 H py 52 0.098169 3 H py 20 0.028131 1 O d -1 Vector 12 Occ=0.000000D+00 E= 5.871538D-01 Symmetry=a1 MO Center= -1.8D-14, 1.3D-15, 2.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.648538 1 O pz 4 1.320558 1 O s 32 -1.247849 2 H s 46 -1.247849 3 H s 37 0.681051 2 H px 51 -0.681051 3 H px 39 -0.517291 2 H pz 53 -0.517291 3 H pz 33 0.186700 2 H s 47 0.186700 3 H s Vector 13 Occ=0.000000D+00 E= 5.913843D-01 Symmetry=b1 MO Center= 4.4D-14, 8.1D-17, -1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.851476 1 O px 32 -1.471255 2 H s 46 1.471255 3 H s 33 -1.447756 2 H s 47 1.447756 3 H s 37 0.749091 2 H px 51 0.749091 3 H px 39 0.572630 2 H pz 53 -0.572630 3 H pz 22 -0.395048 1 O d 1 Vector 14 Occ=0.000000D+00 E= 6.455395D-01 Symmetry=a2 MO Center= -3.8D-17, -3.0D-16, 4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.814511 2 H py 52 -0.814511 3 H py 35 -0.044167 2 H py 49 0.044167 3 H py 14 0.025112 1 O d -2 Vector 15 Occ=0.000000D+00 E= 7.367434D-01 Symmetry=b2 MO Center= 1.8D-17, -9.4D-16, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.188681 1 O py 38 -0.954701 2 H py 52 -0.954701 3 H py 35 0.055301 2 H py 49 0.055301 3 H py 40 0.039486 2 H d -2 54 -0.039486 3 H d -2 20 -0.037945 1 O d -1 Vector 16 Occ=0.000000D+00 E= 8.907164D-01 Symmetry=a1 MO Center= -1.6D-14, 1.7D-17, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.797349 1 O s 32 -2.746006 2 H s 46 -2.746006 3 H s 13 1.755420 1 O pz 37 1.077308 2 H px 51 -1.077308 3 H px 2 -0.919562 1 O s 10 0.920192 1 O pz 39 0.702553 2 H pz 53 0.702553 3 H pz Vector 17 Occ=0.000000D+00 E= 9.730837D-01 Symmetry=b1 MO Center= -3.2D-15, -1.1D-30, 3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.726503 1 O px 39 1.083180 2 H pz 53 -1.083180 3 H pz 32 -0.960705 2 H s 46 0.960705 3 H s 37 -0.529762 2 H px 51 -0.529762 3 H px 8 0.186759 1 O px 33 -0.137132 2 H s 47 0.137132 3 H s Vector 18 Occ=0.000000D+00 E= 1.230820D+00 Symmetry=b1 MO Center= -5.2D-16, 5.0D-31, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.437018 2 H px 51 1.437018 3 H px 32 -1.159609 2 H s 46 1.159609 3 H s 8 1.043541 1 O px 39 1.002922 2 H pz 53 -1.002922 3 H pz 33 -0.906103 2 H s 47 0.906103 3 H s 11 0.858963 1 O px Vector 19 Occ=0.000000D+00 E= 1.251355D+00 Symmetry=a1 MO Center= -1.2D-17, -1.9D-31, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.296151 1 O s 37 1.100367 2 H px 51 -1.100367 3 H px 32 -0.975013 2 H s 46 -0.975013 3 H s 39 0.882910 2 H pz 53 0.882910 3 H pz 2 0.822302 1 O s 10 0.616847 1 O pz 13 0.397361 1 O pz Vector 20 Occ=0.000000D+00 E= 1.703407D+00 Symmetry=b2 MO Center= 6.8D-14, 2.9D-17, -3.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.155229 1 O d -1 12 0.728419 1 O py 38 -0.685604 2 H py 52 -0.685604 3 H py 41 0.064903 2 H d -1 55 0.064903 3 H d -1 35 0.036273 2 H py 49 0.036273 3 H py 9 0.035921 1 O py 40 -0.026430 2 H d -2 Vector 21 Occ=0.000000D+00 E= 1.718802D+00 Symmetry=a2 MO Center= -7.4D-14, -3.9D-16, -2.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.210339 1 O d -2 38 -0.611919 2 H py 52 0.611919 3 H py 35 0.050735 2 H py 49 -0.050735 3 H py 40 0.048032 2 H d -2 54 0.048032 3 H d -2 Vector 22 Occ=0.000000D+00 E= 1.772942D+00 Symmetry=b1 MO Center= -1.0D-14, 1.2D-16, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.423313 2 H s 46 -4.423313 3 H s 11 -2.843606 1 O px 37 -1.757572 2 H px 51 -1.757572 3 H px 8 -1.713219 1 O px 22 1.713586 1 O d 1 39 -1.285123 2 H pz 53 1.285123 3 H pz 31 -0.421102 2 H s Vector 23 Occ=0.000000D+00 E= 1.824970D+00 Symmetry=a1 MO Center= 2.7D-15, -1.4D-16, 5.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.891424 1 O s 32 -1.313380 2 H s 46 -1.313380 3 H s 21 -1.057262 1 O d 0 39 0.947088 2 H pz 53 0.947088 3 H pz 23 0.808652 1 O d 2 2 0.339342 1 O s 10 0.322949 1 O pz 31 0.196236 2 H s Vector 24 Occ=0.000000D+00 E= 1.901772D+00 Symmetry=a1 MO Center= -1.0D-14, -2.2D-16, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.062969 1 O s 32 -4.293245 2 H s 46 -4.293245 3 H s 13 2.832326 1 O pz 37 1.553810 2 H px 51 -1.553810 3 H px 23 1.232451 1 O d 2 10 0.898158 1 O pz 39 0.838852 2 H pz 53 0.838852 3 H pz Vector 25 Occ=0.000000D+00 E= 2.172238D+00 Symmetry=a1 MO Center= 8.0D-15, -6.7D-17, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.629991 2 H s 46 1.629991 3 H s 31 -0.962201 2 H s 45 -0.962201 3 H s 4 -0.763332 1 O s 2 -0.424672 1 O s 13 -0.418937 1 O pz 10 -0.390979 1 O pz 33 -0.371821 2 H s 47 -0.371821 3 H s Vector 26 Occ=0.000000D+00 E= 2.530202D+00 Symmetry=b1 MO Center= -4.3D-16, -1.6D-16, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.884130 2 H s 45 -0.884130 3 H s 32 -0.719958 2 H s 46 0.719958 3 H s 22 0.690634 1 O d 1 33 0.615776 2 H s 47 -0.615776 3 H s 11 -0.552296 1 O px 8 0.486592 1 O px 5 -0.318470 1 O px Vector 27 Occ=0.000000D+00 E= 2.973623D+00 Symmetry=b2 MO Center= -2.9D-14, -1.8D-18, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.523899 2 H d -1 55 0.523899 3 H d -1 40 -0.341202 2 H d -2 54 0.341202 3 H d -2 20 -0.288754 1 O d -1 35 -0.230053 2 H py 49 -0.230053 3 H py 38 0.211899 2 H py 52 0.211899 3 H py 6 0.159804 1 O py Vector 28 Occ=0.000000D+00 E= 3.113540D+00 Symmetry=a1 MO Center= -2.9D-14, 3.1D-17, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.130038 1 O s 32 -0.908243 2 H s 46 -0.908243 3 H s 44 0.595401 2 H d 2 58 0.595401 3 H d 2 21 -0.396598 1 O d 0 13 0.392896 1 O pz 43 0.320169 2 H d 1 57 -0.320169 3 H d 1 31 0.300168 2 H s Vector 29 Occ=0.000000D+00 E= 3.196946D+00 Symmetry=a2 MO Center= -1.2D-14, -2.5D-16, 4.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.503416 2 H py 49 -0.503416 3 H py 40 -0.399759 2 H d -2 54 -0.399759 3 H d -2 41 0.373639 2 H d -1 55 -0.373639 3 H d -1 38 -0.302010 2 H py 52 0.302010 3 H py 25 0.133811 1 O f -2 14 0.056444 1 O d -2 Vector 30 Occ=0.000000D+00 E= 3.276011D+00 Symmetry=b2 MO Center= 3.5D-14, 1.3D-17, 5.0D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.903472 1 O py 9 -0.836310 1 O py 35 -0.409051 2 H py 49 -0.409051 3 H py 12 0.389842 1 O py 20 0.367833 1 O d -1 40 0.325496 2 H d -2 54 -0.325496 3 H d -2 38 0.129642 2 H py 52 0.129642 3 H py Vector 31 Occ=0.000000D+00 E= 3.277370D+00 Symmetry=b1 MO Center= 1.0D-14, -1.8D-16, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.496295 2 H d 0 56 -0.496295 3 H d 0 43 0.416715 2 H d 1 57 0.416715 3 H d 1 22 -0.341199 1 O d 1 37 0.333683 2 H px 51 0.333683 3 H px 31 -0.302726 2 H s 45 0.302726 3 H s 34 -0.234149 2 H px Vector 32 Occ=0.000000D+00 E= 3.431370D+00 Symmetry=b1 MO Center= 1.6D-14, 1.7D-16, 3.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.810425 1 O px 32 -0.666559 2 H s 46 0.666559 3 H s 39 0.635875 2 H pz 53 -0.635875 3 H pz 36 -0.579151 2 H pz 50 0.579151 3 H pz 34 0.544419 2 H px 48 0.544419 3 H px 22 -0.374341 1 O d 1 Vector 33 Occ=0.000000D+00 E= 3.511649D+00 Symmetry=a1 MO Center= -1.7D-14, -2.4D-17, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.636986 2 H pz 50 0.636986 3 H pz 39 -0.598675 2 H pz 53 -0.598675 3 H pz 42 0.411676 2 H d 0 56 0.411676 3 H d 0 34 -0.368400 2 H px 48 0.368400 3 H px 13 0.324688 1 O pz 21 0.245630 1 O d 0 Vector 34 Occ=0.000000D+00 E= 3.566811D+00 Symmetry=a2 MO Center= 2.8D-14, 6.4D-16, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.679659 2 H py 49 -0.679659 3 H py 38 -0.420740 2 H py 52 0.420740 3 H py 40 0.376358 2 H d -2 54 0.376358 3 H d -2 41 -0.316864 2 H d -1 55 0.316864 3 H d -1 19 -0.239462 1 O d -2 25 0.175185 1 O f -2 Vector 35 Occ=0.000000D+00 E= 3.615061D+00 Symmetry=b2 MO Center= -2.6D-14, 6.8D-17, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.731724 2 H py 52 -0.731724 3 H py 35 0.712188 2 H py 49 0.712188 3 H py 12 0.700916 1 O py 6 0.422045 1 O py 41 0.354498 2 H d -1 55 0.354498 3 H d -1 40 0.296521 2 H d -2 54 -0.296521 3 H d -2 Vector 36 Occ=0.000000D+00 E= 3.623508D+00 Symmetry=b1 MO Center= -3.7D-14, -7.4D-16, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.526426 1 O px 32 -1.344482 2 H s 46 1.344482 3 H s 37 1.074571 2 H px 51 1.074571 3 H px 39 0.955242 2 H pz 53 -0.955242 3 H pz 5 -0.706736 1 O px 11 0.505040 1 O px 36 -0.439409 2 H pz Vector 37 Occ=0.000000D+00 E= 3.682951D+00 Symmetry=a1 MO Center= 3.0D-14, -1.9D-16, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.830047 1 O s 32 -1.980857 2 H s 46 -1.980857 3 H s 10 1.576746 1 O pz 37 1.177693 2 H px 51 -1.177693 3 H px 39 0.963808 2 H pz 53 0.963808 3 H pz 7 -0.908942 1 O pz 13 0.639505 1 O pz Vector 38 Occ=0.000000D+00 E= 3.904628D+00 Symmetry=a2 MO Center= 6.1D-16, 3.2D-16, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.985851 1 O d -2 41 0.685123 2 H d -1 55 -0.685123 3 H d -1 40 0.594357 2 H d -2 54 0.594357 3 H d -2 38 -0.550353 2 H py 52 0.550353 3 H py 35 0.096343 2 H py 49 -0.096343 3 H py 14 -0.095449 1 O d -2 Vector 39 Occ=0.000000D+00 E= 3.927173D+00 Symmetry=a1 MO Center= 6.8D-15, 1.3D-16, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.889867 1 O d 2 21 -0.622611 1 O d 0 42 -0.583403 2 H d 0 56 -0.583403 3 H d 0 4 0.565294 1 O s 36 0.466834 2 H pz 50 0.466834 3 H pz 37 -0.401893 2 H px 51 0.401893 3 H px 2 -0.378742 1 O s Vector 40 Occ=0.000000D+00 E= 4.151048D+00 Symmetry=b1 MO Center= 1.9D-15, 6.6D-17, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.565022 2 H pz 53 -0.565022 3 H pz 43 0.559582 2 H d 1 57 0.559582 3 H d 1 11 0.507482 1 O px 5 0.502840 1 O px 42 -0.477395 2 H d 0 56 0.477395 3 H d 0 37 -0.404654 2 H px 51 -0.404654 3 H px Vector 41 Occ=0.000000D+00 E= 4.180502D+00 Symmetry=b2 MO Center= 1.2D-14, 1.5D-16, 1.6D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.360945 1 O py 20 0.667302 1 O d -1 6 -0.661678 1 O py 40 0.616776 2 H d -2 54 -0.616776 3 H d -2 41 0.368658 2 H d -1 55 0.368658 3 H d -1 38 -0.332654 2 H py 52 -0.332654 3 H py 24 -0.230069 1 O f -3 Vector 42 Occ=0.000000D+00 E= 4.423869D+00 Symmetry=b1 MO Center= 1.7D-15, 8.9D-17, 3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.120113 2 H s 46 -3.120113 3 H s 8 -2.020900 1 O px 37 -1.784150 2 H px 51 -1.784150 3 H px 11 -1.358777 1 O px 22 1.163028 1 O d 1 44 0.940822 2 H d 2 58 -0.940822 3 H d 2 39 -0.906056 2 H pz Vector 43 Occ=0.000000D+00 E= 4.626729D+00 Symmetry=a1 MO Center= 1.9D-14, -1.5D-17, 2.7D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.025097 1 O s 32 -2.067197 2 H s 46 -2.067197 3 H s 2 0.972835 1 O s 23 0.870701 1 O d 2 39 0.808186 2 H pz 53 0.808186 3 H pz 37 0.800532 2 H px 51 -0.800532 3 H px 13 0.778920 1 O pz Vector 44 Occ=0.000000D+00 E= 4.721102D+00 Symmetry=a1 MO Center= 1.7D-15, 3.8D-18, 1.6D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.954714 1 O s 32 -2.401620 2 H s 46 -2.401620 3 H s 10 2.269593 1 O pz 13 1.092622 1 O pz 37 0.970747 2 H px 51 -0.970747 3 H px 21 0.773506 1 O d 0 3 0.628650 1 O s 34 0.610018 2 H px Vector 45 Occ=0.000000D+00 E= 4.979329D+00 Symmetry=b1 MO Center= -3.5D-15, 3.7D-17, -8.9D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.597851 1 O px 32 -2.271782 2 H s 46 2.271782 3 H s 22 -1.268308 1 O d 1 11 1.042370 1 O px 39 0.846007 2 H pz 53 -0.846007 3 H pz 37 0.801268 2 H px 51 0.801268 3 H px 5 -0.693973 1 O px Vector 46 Occ=0.000000D+00 E= 5.476438D+00 Symmetry=b2 MO Center= 2.0D-16, 6.7D-17, -3.6D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.933141 1 O f -1 24 -0.422213 1 O f -3 40 0.263026 2 H d -2 54 -0.263026 3 H d -2 41 -0.215150 2 H d -1 55 -0.215150 3 H d -1 15 0.164541 1 O d -1 9 0.115768 1 O py 20 0.096875 1 O d -1 35 -0.057465 2 H py Vector 47 Occ=0.000000D+00 E= 5.968470D+00 Symmetry=a1 MO Center= 3.0D-15, -1.1D-16, 1.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.734347 1 O pz 2 -0.666136 1 O s 29 0.648783 1 O f 2 21 0.640695 1 O d 0 32 0.610939 2 H s 46 0.610939 3 H s 27 0.581213 1 O f 0 34 0.538108 2 H px 48 -0.538108 3 H px 4 -0.516707 1 O s Vector 48 Occ=0.000000D+00 E= 6.258300D+00 Symmetry=b2 MO Center= 4.5D-14, 1.1D-16, -5.6D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.973573 1 O d -1 24 0.596716 1 O f -3 9 0.537475 1 O py 41 0.310407 2 H d -1 55 0.310407 3 H d -1 35 -0.250459 2 H py 49 -0.250459 3 H py 40 0.243636 2 H d -2 54 -0.243636 3 H d -2 20 -0.237816 1 O d -1 Vector 49 Occ=0.000000D+00 E= 6.272189D+00 Symmetry=a2 MO Center= -3.5D-14, -2.6D-16, -7.5D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.144879 1 O d -2 19 -0.497388 1 O d -2 25 0.253182 1 O f -2 40 0.189529 2 H d -2 54 0.189529 3 H d -2 35 -0.114748 2 H py 49 0.114748 3 H py 38 0.108500 2 H py 52 -0.108500 3 H py 41 0.083495 2 H d -1 Vector 50 Occ=0.000000D+00 E= 6.356309D+00 Symmetry=a1 MO Center= 3.1D-14, -1.1D-16, 5.4D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.772297 1 O d 0 2 0.736810 1 O s 18 -0.582349 1 O d 2 1 0.557599 1 O s 29 -0.526986 1 O f 2 3 -0.429273 1 O s 27 0.355373 1 O f 0 21 -0.350499 1 O d 0 31 0.321645 2 H s 45 0.321645 3 H s Vector 51 Occ=0.000000D+00 E= 6.410440D+00 Symmetry=b2 MO Center= -7.3D-16, 1.5D-16, -1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.088243 1 O d -1 24 0.899234 1 O f -3 9 0.878869 1 O py 15 -0.665451 1 O d -1 40 0.524721 2 H d -2 54 -0.524721 3 H d -2 26 0.459702 1 O f -1 38 -0.428082 2 H py 52 -0.428082 3 H py 35 -0.366078 2 H py Vector 52 Occ=0.000000D+00 E= 6.418116D+00 Symmetry=b1 MO Center= -3.2D-14, 3.0D-16, -4.4D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.693226 1 O px 30 -0.952457 1 O f 3 22 -0.837136 1 O d 1 32 -0.795634 2 H s 46 0.795634 3 H s 11 0.627604 1 O px 5 -0.601862 1 O px 31 -0.538606 2 H s 45 0.538606 3 H s 36 0.526255 2 H pz Vector 53 Occ=0.000000D+00 E= 6.545375D+00 Symmetry=a1 MO Center= -2.8D-15, 2.2D-16, -1.6D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.316049 1 O s 21 1.225897 1 O d 0 32 -0.925952 2 H s 46 -0.925952 3 H s 16 -0.863583 1 O d 0 13 0.791697 1 O pz 10 0.676633 1 O pz 27 0.626979 1 O f 0 18 -0.539582 1 O d 2 37 0.475666 2 H px Vector 54 Occ=0.000000D+00 E= 6.644029D+00 Symmetry=a2 MO Center= -1.3D-14, 1.1D-17, -6.6D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.251655 1 O f -2 19 1.139572 1 O d -2 40 0.519157 2 H d -2 54 0.519157 3 H d -2 35 -0.471668 2 H py 49 0.471668 3 H py 41 0.452941 2 H d -1 55 -0.452941 3 H d -1 38 -0.349365 2 H py 52 0.349365 3 H py Vector 55 Occ=0.000000D+00 E= 6.826521D+00 Symmetry=a1 MO Center= 2.5D-15, 7.0D-17, -1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.155615 1 O d 2 4 1.146878 1 O s 18 -0.886906 1 O d 2 29 0.651709 1 O f 2 2 -0.647084 1 O s 27 -0.607658 1 O f 0 21 -0.532301 1 O d 0 31 -0.493439 2 H s 45 -0.493439 3 H s 1 -0.340975 1 O s Vector 56 Occ=0.000000D+00 E= 7.154450D+00 Symmetry=b1 MO Center= -1.7D-15, 3.4D-17, -1.2D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.679713 1 O d 1 28 1.132775 1 O f 1 8 -0.987803 1 O px 31 0.839938 2 H s 45 -0.839938 3 H s 32 0.739674 2 H s 46 -0.739674 3 H s 11 -0.706422 1 O px 17 -0.676647 1 O d 1 34 -0.610468 2 H px Vector 57 Occ=0.000000D+00 E= 7.599355D+00 Symmetry=b1 MO Center= 4.4D-15, 1.3D-16, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.735338 1 O px 32 -2.180217 2 H s 46 2.180217 3 H s 17 -1.051021 1 O d 1 37 0.931021 2 H px 51 0.931021 3 H px 22 -0.911202 1 O d 1 34 0.865618 2 H px 48 0.865618 3 H px 39 0.627417 2 H pz Vector 58 Occ=0.000000D+00 E= 1.180868D+01 Symmetry=a1 MO Center= -4.9D-15, 3.9D-18, 1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.731063 1 O s 1 3.685406 1 O s 32 -3.491656 2 H s 46 -3.491656 3 H s 4 3.452076 1 O s 10 2.649468 1 O pz 3 -2.630622 1 O s 37 1.355602 2 H px 51 -1.355602 3 H px 23 1.165741 1 O d 2 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13747232 moments of inertia (a.u.) ------------------ 2.318517372095 0.000000000000 0.000000000000 0.000000000000 6.494779297938 0.000000000000 0.000000000000 0.000000000000 4.176261925843 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 0.742778 0.557514 0.557514 -0.372250 2 2 0 0 -3.280155 -3.711996 -3.711996 4.143836 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 -5.494417 -2.747209 -2.747209 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.641852 -3.364023 -3.364023 2.086195 Line search: step= 1.00 grad=-1.3D-04 hess= 8.1D-05 energy= -76.373099 mode=downhill new step= 0.79 predicted energy= -76.373103 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 -0.13868330 2 H 1.0000 0.76181606 0.00000000 0.46136355 3 H 1.0000 -0.76181606 0.00000000 0.46136355 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0782375655 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3528860461 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-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a1 23 a2 7 b1 17 b2 11 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: 58 number of shells: 22 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: 750.8 Time prior to 1st pass: 751.1 Grid_pts file = ./H2O_VTZ.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 26100982 Stack Space remaining (MW): 78.64 78642764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3731008977 -8.55D+01 5.49D-05 1.51D-05 803.8 d= 0,ls=0.0,diis 2 -76.3731019980 -1.10D-06 2.29D-05 7.10D-06 832.5 d= 0,ls=0.0,diis 3 -76.3731021923 -1.94D-07 1.04D-05 4.91D-06 859.5 d= 0,ls=0.0,diis 4 -76.3731025846 -3.92D-07 9.58D-07 1.83D-08 886.8 Total DFT energy = -76.373102584621 One electron energy = -122.912354002311 Coulomb energy = 46.706693824640 Exchange-Corr. energy = -9.245679972407 Nuclear repulsion energy = 9.078237565457 Numeric. integr. density = 10.000000527519 Total iterative time = 135.7s 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=-1.874086D+01 Symmetry=a1 MO Center= -5.4D-18, -1.9D-20, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.971853 1 O s 3 0.051712 1 O s Vector 2 Occ=2.000000D+00 E=-9.137639D-01 Symmetry=a1 MO Center= -3.7D-18, 4.5D-32, 7.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481179 1 O s 4 0.258591 1 O s 3 0.140612 1 O s 31 0.095605 2 H s 45 0.095605 3 H s 32 0.085166 2 H s 46 0.085166 3 H s 10 0.082778 1 O pz 7 0.070699 1 O pz Vector 3 Occ=2.000000D+00 E=-4.663495D-01 Symmetry=b1 MO Center= 2.6D-17, 2.1D-31, 8.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.329846 1 O px 5 0.297778 1 O px 32 0.209166 2 H s 46 -0.209166 3 H s 11 0.155240 1 O px 31 0.149252 2 H s 45 -0.149252 3 H s 33 0.083489 2 H s 47 -0.083489 3 H s Vector 4 Occ=2.000000D+00 E=-3.275587D-01 Symmetry=a1 MO Center= 1.2D-17, 1.5D-31, -2.0D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.359767 1 O pz 7 0.319230 1 O pz 13 0.289258 1 O pz 4 -0.278581 1 O s 2 -0.198581 1 O s 32 0.119863 2 H s 46 0.119863 3 H s 31 0.088230 2 H s 45 0.088230 3 H s 3 -0.062045 1 O s Vector 5 Occ=2.000000D+00 E=-2.479052D-01 Symmetry=b2 MO Center= 1.7D-18, -1.2D-21, -1.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.420564 1 O py 12 0.389143 1 O py 6 0.368676 1 O py 38 0.035154 2 H py 52 0.035154 3 H py Vector 6 Occ=0.000000D+00 E= 6.538207D-03 Symmetry=a1 MO Center= 7.5D-15, -3.4D-17, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.139043 1 O s 33 -0.776338 2 H s 47 -0.776338 3 H s 13 0.366358 1 O pz 32 -0.262257 2 H s 46 -0.262257 3 H s 10 0.212418 1 O pz 2 0.167994 1 O s 7 0.130662 1 O pz 3 0.063059 1 O s Vector 7 Occ=0.000000D+00 E= 7.919924D-02 Symmetry=b1 MO Center= -5.0D-15, -4.6D-17, 6.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.443155 2 H s 47 -1.443155 3 H s 11 -0.704771 1 O px 8 -0.271327 1 O px 32 0.236865 2 H s 46 -0.236865 3 H s 5 -0.209711 1 O px 37 -0.058008 2 H px 51 -0.058008 3 H px 31 0.045012 2 H s Vector 8 Occ=0.000000D+00 E= 3.326365D-01 Symmetry=b1 MO Center= -1.7D-15, 1.6D-31, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.278248 2 H s 46 -1.278248 3 H s 33 -0.990575 2 H s 47 0.990575 3 H s 11 -0.763238 1 O px 8 -0.239551 1 O px 31 0.136942 2 H s 45 -0.136942 3 H s 5 -0.125737 1 O px 39 0.076354 2 H pz Vector 9 Occ=0.000000D+00 E= 3.794113D-01 Symmetry=a1 MO Center= -6.3D-16, 5.4D-31, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.985745 2 H s 46 0.985745 3 H s 33 -0.747670 2 H s 47 -0.747670 3 H s 37 0.289716 2 H px 51 -0.289716 3 H px 10 -0.194075 1 O pz 2 -0.177648 1 O s 13 -0.160647 1 O pz 7 -0.157522 1 O pz Vector 10 Occ=0.000000D+00 E= 4.659127D-01 Symmetry=a1 MO Center= -2.0D-16, -3.4D-31, -3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.736164 1 O s 13 2.326479 1 O pz 32 -1.990720 2 H s 46 -1.990720 3 H s 37 0.636935 2 H px 51 -0.636935 3 H px 39 0.601637 2 H pz 53 0.601637 3 H pz 33 -0.346513 2 H s 47 -0.346513 3 H s Vector 11 Occ=0.000000D+00 E= 5.446561D-01 Symmetry=b2 MO Center= -2.1D-15, 3.3D-15, -5.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.049783 1 O py 9 -0.738918 1 O py 6 -0.300725 1 O py 38 0.095598 2 H py 52 0.095598 3 H py 20 0.028251 1 O d -1 Vector 12 Occ=0.000000D+00 E= 5.883396D-01 Symmetry=a1 MO Center= 4.3D-17, -2.5D-15, 2.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.645170 1 O pz 4 1.307992 1 O s 32 -1.245061 2 H s 46 -1.245061 3 H s 37 0.678023 2 H px 51 -0.678023 3 H px 39 -0.523211 2 H pz 53 -0.523211 3 H pz 33 0.189565 2 H s 47 0.189565 3 H s Vector 13 Occ=0.000000D+00 E= 5.913070D-01 Symmetry=b1 MO Center= -1.0D-15, -2.2D-15, -1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.857198 1 O px 32 -1.476723 2 H s 46 1.476723 3 H s 33 -1.450875 2 H s 47 1.450875 3 H s 37 0.751546 2 H px 51 0.751546 3 H px 39 0.572840 2 H pz 53 -0.572840 3 H pz 22 -0.394984 1 O d 1 Vector 14 Occ=0.000000D+00 E= 6.453746D-01 Symmetry=a2 MO Center= -4.0D-15, 1.9D-15, 4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.814817 2 H py 52 -0.814817 3 H py 35 -0.044051 2 H py 49 0.044051 3 H py 14 0.025218 1 O d -2 Vector 15 Occ=0.000000D+00 E= 7.376528D-01 Symmetry=b2 MO Center= 1.1D-14, -1.6D-16, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.187951 1 O py 38 -0.956438 2 H py 52 -0.956438 3 H py 35 0.055370 2 H py 49 0.055370 3 H py 40 0.039561 2 H d -2 54 -0.039561 3 H d -2 20 -0.038076 1 O d -1 Vector 16 Occ=0.000000D+00 E= 8.896675D-01 Symmetry=a1 MO Center= -2.0D-15, -4.1D-16, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.818278 1 O s 32 -2.758452 2 H s 46 -2.758452 3 H s 13 1.756788 1 O pz 37 1.083640 2 H px 51 -1.083640 3 H px 10 0.923487 1 O pz 2 -0.913675 1 O s 39 0.701014 2 H pz 53 0.701014 3 H pz Vector 17 Occ=0.000000D+00 E= 9.732643D-01 Symmetry=b1 MO Center= 5.6D-16, -1.0D-16, 3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732660 1 O px 39 1.081858 2 H pz 53 -1.081858 3 H pz 32 -0.964303 2 H s 46 0.964303 3 H s 37 -0.531428 2 H px 51 -0.531428 3 H px 8 0.184740 1 O px 33 -0.137294 2 H s 47 0.137294 3 H s Vector 18 Occ=0.000000D+00 E= 1.232193D+00 Symmetry=b1 MO Center= 6.3D-16, 4.4D-16, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.437655 2 H px 51 1.437655 3 H px 32 -1.168029 2 H s 46 1.168029 3 H s 8 1.047564 1 O px 39 1.006359 2 H pz 53 -1.006359 3 H pz 33 -0.905962 2 H s 47 0.905962 3 H s 11 0.866553 1 O px Vector 19 Occ=0.000000D+00 E= 1.252757D+00 Symmetry=a1 MO Center= -4.3D-16, -4.2D-17, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.288161 1 O s 37 1.100975 2 H px 51 -1.100975 3 H px 32 -0.971901 2 H s 46 -0.971901 3 H s 39 0.878795 2 H pz 53 0.878795 3 H pz 2 0.824681 1 O s 10 0.613241 1 O pz 13 0.394066 1 O pz Vector 20 Occ=0.000000D+00 E= 1.703069D+00 Symmetry=b2 MO Center= 5.3D-14, -9.9D-17, -3.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.155395 1 O d -1 12 0.729904 1 O py 38 -0.686739 2 H py 52 -0.686739 3 H py 41 0.065405 2 H d -1 55 0.065405 3 H d -1 9 0.037122 1 O py 35 0.035932 2 H py 49 0.035932 3 H py 40 -0.026011 2 H d -2 Vector 21 Occ=0.000000D+00 E= 1.719773D+00 Symmetry=a2 MO Center= -6.5D-14, -2.0D-16, -2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.212350 1 O d -2 38 -0.613663 2 H py 52 0.613663 3 H py 35 0.050715 2 H py 49 -0.050715 3 H py 40 0.048652 2 H d -2 54 0.048652 3 H d -2 Vector 22 Occ=0.000000D+00 E= 1.771363D+00 Symmetry=b1 MO Center= -1.3D-14, -1.9D-16, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.434689 2 H s 46 -4.434689 3 H s 11 -2.852596 1 O px 37 -1.760650 2 H px 51 -1.760650 3 H px 8 -1.720457 1 O px 22 1.711829 1 O d 1 39 -1.283837 2 H pz 53 1.283837 3 H pz 31 -0.419443 2 H s Vector 23 Occ=0.000000D+00 E= 1.825264D+00 Symmetry=a1 MO Center= 3.1D-15, -2.0D-16, 5.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.911816 1 O s 32 -1.335292 2 H s 46 -1.335292 3 H s 21 -1.058223 1 O d 0 39 0.951459 2 H pz 53 0.951459 3 H pz 23 0.808473 1 O d 2 2 0.347066 1 O s 10 0.326011 1 O pz 31 0.202027 2 H s Vector 24 Occ=0.000000D+00 E= 1.901521D+00 Symmetry=a1 MO Center= 8.9D-15, -9.1D-17, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.076770 1 O s 32 -4.301581 2 H s 46 -4.301581 3 H s 13 2.832124 1 O pz 37 1.559145 2 H px 51 -1.559145 3 H px 23 1.232393 1 O d 2 10 0.898408 1 O pz 39 0.834386 2 H pz 53 0.834386 3 H pz Vector 25 Occ=0.000000D+00 E= 2.173606D+00 Symmetry=a1 MO Center= 6.7D-15, 3.1D-17, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.625342 2 H s 46 1.625342 3 H s 31 -0.960476 2 H s 45 -0.960476 3 H s 4 -0.758203 1 O s 2 -0.424617 1 O s 13 -0.421449 1 O pz 10 -0.390150 1 O pz 33 -0.371371 2 H s 47 -0.371371 3 H s Vector 26 Occ=0.000000D+00 E= 2.530667D+00 Symmetry=b1 MO Center= -9.4D-15, -7.7D-17, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.883078 2 H s 45 -0.883078 3 H s 32 -0.725187 2 H s 46 0.725187 3 H s 22 0.688622 1 O d 1 33 0.614527 2 H s 47 -0.614527 3 H s 11 -0.547602 1 O px 8 0.491488 1 O px 5 -0.320013 1 O px Vector 27 Occ=0.000000D+00 E= 2.975288D+00 Symmetry=b2 MO Center= -3.5D-14, -3.1D-17, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.524620 2 H d -1 55 0.524620 3 H d -1 40 -0.339487 2 H d -2 54 0.339487 3 H d -2 20 -0.289979 1 O d -1 35 -0.231323 2 H py 49 -0.231323 3 H py 38 0.213841 2 H py 52 0.213841 3 H py 6 0.160849 1 O py Vector 28 Occ=0.000000D+00 E= 3.115128D+00 Symmetry=a1 MO Center= -2.5D-14, -9.1D-17, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.120566 1 O s 32 -0.902335 2 H s 46 -0.902335 3 H s 44 0.595555 2 H d 2 58 0.595555 3 H d 2 21 -0.398325 1 O d 0 13 0.387393 1 O pz 43 0.320344 2 H d 1 57 -0.320344 3 H d 1 31 0.299222 2 H s Vector 29 Occ=0.000000D+00 E= 3.196057D+00 Symmetry=a2 MO Center= -4.4D-15, -1.1D-16, 4.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.502273 2 H py 49 -0.502273 3 H py 40 -0.399056 2 H d -2 54 -0.399056 3 H d -2 41 0.375239 2 H d -1 55 -0.375239 3 H d -1 38 -0.301633 2 H py 52 0.301633 3 H py 25 0.133596 1 O f -2 14 0.056531 1 O d -2 Vector 30 Occ=0.000000D+00 E= 3.277326D+00 Symmetry=b2 MO Center= 3.2D-14, 3.7D-17, 5.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.904018 1 O py 9 -0.837260 1 O py 35 -0.409396 2 H py 49 -0.409396 3 H py 12 0.388470 1 O py 20 0.366817 1 O d -1 40 0.324735 2 H d -2 54 -0.324735 3 H d -2 38 0.130979 2 H py 52 0.130979 3 H py Vector 31 Occ=0.000000D+00 E= 3.278012D+00 Symmetry=b1 MO Center= 9.6D-15, -1.3D-16, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.494571 2 H d 0 56 -0.494571 3 H d 0 43 0.417697 2 H d 1 57 0.417697 3 H d 1 22 -0.338441 1 O d 1 37 0.336194 2 H px 51 0.336194 3 H px 31 -0.304032 2 H s 45 0.304032 3 H s 34 -0.239992 2 H px Vector 32 Occ=0.000000D+00 E= 3.432387D+00 Symmetry=b1 MO Center= 3.9D-15, 2.2D-16, 3.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.821250 1 O px 32 -0.674495 2 H s 46 0.674495 3 H s 39 0.640369 2 H pz 53 -0.640369 3 H pz 36 -0.581696 2 H pz 50 0.581696 3 H pz 34 0.540618 2 H px 48 0.540618 3 H px 22 -0.381501 1 O d 1 Vector 33 Occ=0.000000D+00 E= 3.511649D+00 Symmetry=a1 MO Center= -1.3D-14, -1.7D-17, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.634740 2 H pz 50 0.634740 3 H pz 39 -0.597828 2 H pz 53 -0.597828 3 H pz 42 0.415262 2 H d 0 56 0.415262 3 H d 0 34 -0.368673 2 H px 48 0.368673 3 H px 13 0.331908 1 O pz 21 0.248499 1 O d 0 Vector 34 Occ=0.000000D+00 E= 3.567352D+00 Symmetry=a2 MO Center= 3.1D-14, -4.0D-16, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.680829 2 H py 49 -0.680829 3 H py 38 -0.423791 2 H py 52 0.423791 3 H py 40 0.379588 2 H d -2 54 0.379588 3 H d -2 41 -0.312107 2 H d -1 55 0.312107 3 H d -1 19 -0.234471 1 O d -2 25 0.175348 1 O f -2 Vector 35 Occ=0.000000D+00 E= 3.615361D+00 Symmetry=b2 MO Center= -2.6D-14, 4.1D-18, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.732443 2 H py 52 -0.732443 3 H py 35 0.711111 2 H py 49 0.711111 3 H py 12 0.702468 1 O py 6 0.423499 1 O py 41 0.354615 2 H d -1 55 0.354615 3 H d -1 40 0.297903 2 H d -2 54 -0.297903 3 H d -2 Vector 36 Occ=0.000000D+00 E= 3.625225D+00 Symmetry=b1 MO Center= 5.0D-14, 5.1D-16, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.536427 1 O px 32 -1.359862 2 H s 46 1.359862 3 H s 37 1.081216 2 H px 51 1.081216 3 H px 39 0.960401 2 H pz 53 -0.960401 3 H pz 5 -0.706353 1 O px 11 0.513884 1 O px 36 -0.437367 2 H pz Vector 37 Occ=0.000000D+00 E= 3.684642D+00 Symmetry=a1 MO Center= -5.3D-14, -9.9D-17, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.851374 1 O s 32 -1.994090 2 H s 46 -1.994090 3 H s 10 1.580119 1 O pz 37 1.184807 2 H px 51 -1.184807 3 H px 39 0.963683 2 H pz 53 0.963683 3 H pz 7 -0.908961 1 O pz 13 0.643493 1 O pz Vector 38 Occ=0.000000D+00 E= 3.907105D+00 Symmetry=a2 MO Center= 5.8D-16, 5.3D-17, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.992406 1 O d -2 41 0.687709 2 H d -1 55 -0.687709 3 H d -1 40 0.594190 2 H d -2 54 0.594190 3 H d -2 38 -0.549404 2 H py 52 0.549404 3 H py 14 -0.096170 1 O d -2 35 0.089784 2 H py 49 -0.089784 3 H py Vector 39 Occ=0.000000D+00 E= 3.930313D+00 Symmetry=a1 MO Center= 2.7D-15, 9.4D-17, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.895899 1 O d 2 21 -0.621939 1 O d 0 4 0.592148 1 O s 42 -0.581375 2 H d 0 56 -0.581375 3 H d 0 36 0.471283 2 H pz 50 0.471283 3 H pz 37 -0.395728 2 H px 51 0.395728 3 H px 2 -0.378087 1 O s Vector 40 Occ=0.000000D+00 E= 4.152268D+00 Symmetry=b1 MO Center= 1.2D-15, 7.7D-17, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.552951 2 H pz 43 0.552245 2 H d 1 53 -0.552951 3 H pz 57 0.552245 3 H d 1 5 0.502492 1 O px 11 0.490106 1 O px 42 -0.480586 2 H d 0 56 0.480586 3 H d 0 37 -0.426775 2 H px 51 -0.426775 3 H px Vector 41 Occ=0.000000D+00 E= 4.182211D+00 Symmetry=b2 MO Center= 1.3D-14, -4.9D-17, 1.6D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.362733 1 O py 20 0.668812 1 O d -1 6 -0.659754 1 O py 40 0.619431 2 H d -2 54 -0.619431 3 H d -2 41 0.367500 2 H d -1 55 0.367500 3 H d -1 38 -0.334555 2 H py 52 -0.334555 3 H py 24 -0.229493 1 O f -3 Vector 42 Occ=0.000000D+00 E= 4.424316D+00 Symmetry=b1 MO Center= 4.5D-14, 3.5D-17, 3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.127902 2 H s 46 -3.127902 3 H s 8 -2.030550 1 O px 37 -1.779907 2 H px 51 -1.779907 3 H px 11 -1.369373 1 O px 22 1.164534 1 O d 1 44 0.938167 2 H d 2 58 -0.938167 3 H d 2 39 -0.911139 2 H pz Vector 43 Occ=0.000000D+00 E= 4.629660D+00 Symmetry=a1 MO Center= 2.8D-14, -3.7D-19, 2.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.058473 1 O s 32 -2.087248 2 H s 46 -2.087248 3 H s 2 0.979501 1 O s 23 0.876598 1 O d 2 37 0.807501 2 H px 39 0.809191 2 H pz 51 -0.807501 3 H px 53 0.809191 3 H pz 13 0.785204 1 O pz Vector 44 Occ=0.000000D+00 E= 4.722115D+00 Symmetry=a1 MO Center= -3.3D-14, -1.1D-17, 1.8D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.916533 1 O s 32 -2.378960 2 H s 46 -2.378960 3 H s 10 2.260118 1 O pz 13 1.082678 1 O pz 37 0.963962 2 H px 51 -0.963962 3 H px 21 0.779318 1 O d 0 3 0.623665 1 O s 34 0.610325 2 H px Vector 45 Occ=0.000000D+00 E= 4.980669D+00 Symmetry=b1 MO Center= -1.3D-14, 9.8D-17, -7.9D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.600892 1 O px 32 -2.273020 2 H s 46 2.273020 3 H s 22 -1.266687 1 O d 1 11 1.045121 1 O px 39 0.843631 2 H pz 53 -0.843631 3 H pz 37 0.800008 2 H px 51 0.800008 3 H px 5 -0.693602 1 O px Vector 46 Occ=0.000000D+00 E= 5.478085D+00 Symmetry=b2 MO Center= -1.9D-17, 4.8D-17, -3.4D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.934907 1 O f -1 24 -0.418392 1 O f -3 40 0.264621 2 H d -2 54 -0.264621 3 H d -2 41 -0.215224 2 H d -1 55 -0.215224 3 H d -1 15 0.165193 1 O d -1 9 0.118547 1 O py 20 0.099271 1 O d -1 35 -0.058007 2 H py Vector 47 Occ=0.000000D+00 E= 5.971053D+00 Symmetry=a1 MO Center= 1.8D-15, -1.1D-16, 1.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.740803 1 O pz 2 -0.663250 1 O s 21 0.650858 1 O d 0 29 0.647587 1 O f 2 32 0.614010 2 H s 46 0.614010 3 H s 27 0.583388 1 O f 0 34 0.539084 2 H px 48 -0.539084 3 H px 4 -0.525287 1 O s Vector 48 Occ=0.000000D+00 E= 6.262377D+00 Symmetry=b2 MO Center= 3.4D-14, 8.9D-17, -6.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.988218 1 O d -1 24 0.578303 1 O f -3 9 0.520758 1 O py 41 0.304167 2 H d -1 55 0.304167 3 H d -1 20 -0.261295 1 O d -1 35 -0.243844 2 H py 49 -0.243844 3 H py 40 0.233088 2 H d -2 54 -0.233088 3 H d -2 Vector 49 Occ=0.000000D+00 E= 6.274730D+00 Symmetry=a2 MO Center= -2.6D-14, -3.0D-16, -7.5D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.147832 1 O d -2 19 -0.505243 1 O d -2 25 0.242969 1 O f -2 40 0.186520 2 H d -2 54 0.186520 3 H d -2 35 -0.111680 2 H py 38 0.111191 2 H py 49 0.111680 3 H py 52 -0.111191 3 H py 41 0.080406 2 H d -1 Vector 50 Occ=0.000000D+00 E= 6.359504D+00 Symmetry=a1 MO Center= 3.4D-14, -1.3D-16, 5.4D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.781880 1 O d 0 2 0.737160 1 O s 18 -0.574214 1 O d 2 1 0.556995 1 O s 29 -0.527482 1 O f 2 3 -0.426004 1 O s 21 -0.361426 1 O d 0 27 0.350192 1 O f 0 31 0.323945 2 H s 45 0.323945 3 H s Vector 51 Occ=0.000000D+00 E= 6.411225D+00 Symmetry=b2 MO Center= 1.7D-15, 1.0D-16, -1.0D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.083116 1 O d -1 24 0.915545 1 O f -3 9 0.894952 1 O py 15 -0.643134 1 O d -1 40 0.531176 2 H d -2 54 -0.531176 3 H d -2 26 0.457948 1 O f -1 38 -0.429069 2 H py 52 -0.429069 3 H py 35 -0.373381 2 H py Vector 52 Occ=0.000000D+00 E= 6.426303D+00 Symmetry=b1 MO Center= -3.1D-14, 2.9D-16, -4.3D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.701017 1 O px 30 -0.954358 1 O f 3 22 -0.842105 1 O d 1 32 -0.796598 2 H s 46 0.796598 3 H s 11 0.629985 1 O px 5 -0.604751 1 O px 31 -0.546228 2 H s 45 0.546228 3 H s 36 0.528284 2 H pz Vector 53 Occ=0.000000D+00 E= 6.543787D+00 Symmetry=a1 MO Center= -8.4D-15, 2.4D-16, -1.6D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.320988 1 O s 21 1.222921 1 O d 0 32 -0.936934 2 H s 46 -0.936934 3 H s 16 -0.856157 1 O d 0 13 0.792392 1 O pz 10 0.677169 1 O pz 27 0.632172 1 O f 0 18 -0.542455 1 O d 2 37 0.483577 2 H px Vector 54 Occ=0.000000D+00 E= 6.646231D+00 Symmetry=a2 MO Center= -1.4D-14, -6.7D-17, -6.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.255268 1 O f -2 19 1.140560 1 O d -2 40 0.522964 2 H d -2 54 0.522964 3 H d -2 35 -0.475683 2 H py 49 0.475683 3 H py 41 0.453041 2 H d -1 55 -0.453041 3 H d -1 38 -0.349903 2 H py 52 0.349903 3 H py Vector 55 Occ=0.000000D+00 E= 6.828179D+00 Symmetry=a1 MO Center= 1.5D-15, 7.4D-17, -1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.155587 1 O d 2 4 1.142075 1 O s 18 -0.890389 1 O d 2 2 -0.647964 1 O s 29 0.651198 1 O f 2 27 -0.602044 1 O f 0 21 -0.526066 1 O d 0 31 -0.497505 2 H s 45 -0.497505 3 H s 1 -0.339449 1 O s Vector 56 Occ=0.000000D+00 E= 7.156964D+00 Symmetry=b1 MO Center= -1.8D-16, 3.4D-17, -1.2D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.678531 1 O d 1 28 1.138152 1 O f 1 8 -0.981804 1 O px 31 0.841203 2 H s 45 -0.841203 3 H s 32 0.734964 2 H s 46 -0.734964 3 H s 11 -0.703722 1 O px 17 -0.671672 1 O d 1 34 -0.611644 2 H px Vector 57 Occ=0.000000D+00 E= 7.603340D+00 Symmetry=b1 MO Center= -5.7D-15, 1.3D-16, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.742056 1 O px 32 -2.183949 2 H s 46 2.183949 3 H s 17 -1.054504 1 O d 1 37 0.931992 2 H px 51 0.931992 3 H px 22 -0.907851 1 O d 1 34 0.868493 2 H px 48 0.868493 3 H px 39 0.627522 2 H pz Vector 58 Occ=0.000000D+00 E= 1.182975D+01 Symmetry=a1 MO Center= -1.0D-14, -1.7D-18, 1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.748129 1 O s 1 3.694185 1 O s 32 -3.511338 2 H s 46 -3.511338 3 H s 4 3.482357 1 O s 10 2.653132 1 O pz 3 -2.629841 1 O s 37 1.363735 2 H px 51 -1.363735 3 H px 23 1.172191 1 O d 2 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13517042 moments of inertia (a.u.) ------------------ 2.301641552026 0.000000000000 0.000000000000 0.000000000000 6.479108703063 0.000000000000 0.000000000000 0.000000000000 4.177467151037 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 0.741501 0.547193 0.547193 -0.352886 2 2 0 0 -3.274979 -3.710006 -3.710006 4.145032 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 -5.492536 -2.746268 -2.746268 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.642711 -3.356209 -3.356209 2.069707 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: 58 number of shells: 22 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 -0.262073 0.000000 0.000000 -0.000008 2 H 1.439624 0.000000 0.871851 0.000057 0.000000 0.000004 3 H -1.439624 0.000000 0.871851 -0.000057 0.000000 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.18 | 0.66 | ---------------------------------------- | WALL | 0.98 | 5.29 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -76.37310258 -5.1D-05 0.00005 0.00004 0.00436 0.01063 951.4 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 0.96975 0.00005 2 Stretch 1 3 0.96975 0.00005 3 Bend 2 1 3 103.54830 0.00003 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-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a1 23 a2 7 b1 17 b2 11 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: 58 number of shells: 22 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: 1008.5 Time prior to 1st pass: 1008.5 Grid_pts file = ./H2O_VTZ.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 26100982 Stack Space remaining (MW): 78.64 78642764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3731025947 -8.55D+01 2.85D-06 4.99D-08 1058.0 d= 0,ls=0.0,diis 2 -76.3731025992 -4.45D-09 7.57D-07 4.05D-09 1079.9 Total DFT energy = -76.373102599168 One electron energy = -122.913139163066 Coulomb energy = 46.707114368693 Exchange-Corr. energy = -9.245735068318 Nuclear repulsion energy = 9.078657263522 Numeric. integr. density = 10.000000520520 Total iterative time = 71.4s 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=-1.874084D+01 Symmetry=a1 MO Center= -1.2D-17, -1.9D-20, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.971854 1 O s 3 0.051712 1 O s Vector 2 Occ=2.000000D+00 E=-9.137879D-01 Symmetry=a1 MO Center= 8.2D-16, 6.6D-16, 7.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481161 1 O s 4 0.258565 1 O s 3 0.140607 1 O s 31 0.095616 2 H s 45 0.095616 3 H s 32 0.085176 2 H s 46 0.085176 3 H s 10 0.082793 1 O pz 7 0.070716 1 O pz Vector 3 Occ=2.000000D+00 E=-4.663205D-01 Symmetry=b1 MO Center= 1.5D-15, 3.5D-17, 8.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.329851 1 O px 5 0.297785 1 O px 32 0.209170 2 H s 46 -0.209170 3 H s 11 0.155255 1 O px 31 0.149251 2 H s 45 -0.149251 3 H s 33 0.083504 2 H s 47 -0.083504 3 H s Vector 4 Occ=2.000000D+00 E=-3.275950D-01 Symmetry=a1 MO Center= -3.8D-17, -2.4D-32, -2.0D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.359743 1 O pz 7 0.319214 1 O pz 13 0.289214 1 O pz 4 -0.278638 1 O s 2 -0.198621 1 O s 32 0.119882 2 H s 46 0.119882 3 H s 31 0.088241 2 H s 45 0.088241 3 H s 3 -0.062056 1 O s Vector 5 Occ=2.000000D+00 E=-2.479052D-01 Symmetry=b2 MO Center= -1.4D-16, -6.1D-17, -1.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.420561 1 O py 12 0.389140 1 O py 6 0.368674 1 O py 38 0.035158 2 H py 52 0.035158 3 H py Vector 6 Occ=0.000000D+00 E= 6.545050D-03 Symmetry=a1 MO Center= 5.2D-15, -6.0D-16, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.139045 1 O s 33 -0.776362 2 H s 47 -0.776362 3 H s 13 0.366393 1 O pz 32 -0.262213 2 H s 46 -0.262213 3 H s 10 0.212434 1 O pz 2 0.167976 1 O s 7 0.130664 1 O pz 3 0.063055 1 O s Vector 7 Occ=0.000000D+00 E= 7.921113D-02 Symmetry=b1 MO Center= -1.0D-14, -2.9D-30, 6.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.443359 2 H s 47 -1.443359 3 H s 11 -0.704741 1 O px 8 -0.271320 1 O px 32 0.236877 2 H s 46 -0.236877 3 H s 5 -0.209705 1 O px 37 -0.058015 2 H px 51 -0.058015 3 H px 31 0.045015 2 H s Vector 8 Occ=0.000000D+00 E= 3.326230D-01 Symmetry=b1 MO Center= -3.0D-14, -2.2D-16, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.278289 2 H s 46 -1.278289 3 H s 33 -0.990634 2 H s 47 0.990634 3 H s 11 -0.763284 1 O px 8 -0.239540 1 O px 31 0.136961 2 H s 45 -0.136961 3 H s 5 -0.125712 1 O px 39 0.076270 2 H pz Vector 9 Occ=0.000000D+00 E= 3.794987D-01 Symmetry=a1 MO Center= 1.3D-14, -1.4D-16, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.985652 2 H s 46 0.985652 3 H s 33 -0.747746 2 H s 47 -0.747746 3 H s 37 0.289782 2 H px 51 -0.289782 3 H px 10 -0.194209 1 O pz 2 -0.177667 1 O s 13 -0.160530 1 O pz 7 -0.157626 1 O pz Vector 10 Occ=0.000000D+00 E= 4.659062D-01 Symmetry=a1 MO Center= 7.2D-15, 1.2D-15, -3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.736470 1 O s 13 2.326943 1 O pz 32 -1.991268 2 H s 46 -1.991268 3 H s 37 0.636675 2 H px 51 -0.636675 3 H px 39 0.601778 2 H pz 53 0.601778 3 H pz 33 -0.346327 2 H s 47 -0.346327 3 H s Vector 11 Occ=0.000000D+00 E= 5.446586D-01 Symmetry=b2 MO Center= -7.8D-15, -1.1D-15, -5.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.049785 1 O py 9 -0.738921 1 O py 6 -0.300726 1 O py 38 0.095593 2 H py 52 0.095593 3 H py 20 0.028258 1 O d -1 Vector 12 Occ=0.000000D+00 E= 5.882453D-01 Symmetry=a1 MO Center= -8.2D-14, 1.7D-16, 2.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.645037 1 O pz 4 1.308211 1 O s 32 -1.244897 2 H s 46 -1.244897 3 H s 37 0.677989 2 H px 51 -0.677989 3 H px 39 -0.522995 2 H pz 53 -0.522995 3 H pz 33 0.189426 2 H s 47 0.189426 3 H s Vector 13 Occ=0.000000D+00 E= 5.913249D-01 Symmetry=b1 MO Center= 9.5D-14, -4.7D-27, -1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.857063 1 O px 32 -1.476869 2 H s 46 1.476869 3 H s 33 -1.451071 2 H s 47 1.451071 3 H s 37 0.751521 2 H px 51 0.751521 3 H px 39 0.573091 2 H pz 53 -0.573091 3 H pz 22 -0.395053 1 O d 1 Vector 14 Occ=0.000000D+00 E= 6.454263D-01 Symmetry=a2 MO Center= 5.2D-15, 2.5D-16, 4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.814873 2 H py 52 -0.814873 3 H py 35 -0.044056 2 H py 49 0.044056 3 H py 14 0.025216 1 O d -2 Vector 15 Occ=0.000000D+00 E= 7.375741D-01 Symmetry=b2 MO Center= 5.7D-15, -9.7D-16, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.187941 1 O py 38 -0.956406 2 H py 52 -0.956406 3 H py 35 0.055361 2 H py 49 0.055361 3 H py 40 0.039574 2 H d -2 54 -0.039574 3 H d -2 20 -0.037997 1 O d -1 Vector 16 Occ=0.000000D+00 E= 8.896636D-01 Symmetry=a1 MO Center= 4.7D-15, 6.3D-16, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.818090 1 O s 32 -2.758362 2 H s 46 -2.758362 3 H s 13 1.756876 1 O pz 37 1.083210 2 H px 51 -1.083210 3 H px 10 0.923613 1 O pz 2 -0.913645 1 O s 39 0.701307 2 H pz 53 0.701307 3 H pz Vector 17 Occ=0.000000D+00 E= 9.733436D-01 Symmetry=b1 MO Center= -2.3D-15, -4.6D-16, 3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732143 1 O px 39 1.082016 2 H pz 53 -1.082016 3 H pz 32 -0.963946 2 H s 46 0.963946 3 H s 37 -0.531636 2 H px 51 -0.531636 3 H px 8 0.185008 1 O px 33 -0.137224 2 H s 47 0.137224 3 H s Vector 18 Occ=0.000000D+00 E= 1.232190D+00 Symmetry=b1 MO Center= -3.5D-18, -1.1D-16, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.437911 2 H px 51 1.437911 3 H px 32 -1.168175 2 H s 46 1.168175 3 H s 8 1.047527 1 O px 39 1.006313 2 H pz 53 -1.006313 3 H pz 33 -0.906004 2 H s 47 0.906004 3 H s 11 0.865994 1 O px Vector 19 Occ=0.000000D+00 E= 1.252854D+00 Symmetry=a1 MO Center= 7.6D-16, 7.6D-17, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.288185 1 O s 37 1.100775 2 H px 51 -1.100775 3 H px 32 -0.971865 2 H s 46 -0.971865 3 H s 39 0.879039 2 H pz 53 0.879039 3 H pz 2 0.824710 1 O s 10 0.613319 1 O pz 13 0.394085 1 O pz Vector 20 Occ=0.000000D+00 E= 1.703180D+00 Symmetry=b2 MO Center= 6.8D-14, -1.2D-16, -3.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.155516 1 O d -1 12 0.730009 1 O py 38 -0.686839 2 H py 52 -0.686839 3 H py 41 0.065398 2 H d -1 55 0.065398 3 H d -1 9 0.037166 1 O py 35 0.035949 2 H py 49 0.035949 3 H py 40 -0.025998 2 H d -2 Vector 21 Occ=0.000000D+00 E= 1.719750D+00 Symmetry=a2 MO Center= -7.8D-14, -2.3D-16, -2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.212345 1 O d -2 38 -0.613688 2 H py 52 0.613688 3 H py 35 0.050696 2 H py 49 -0.050696 3 H py 40 0.048658 2 H d -2 54 0.048658 3 H d -2 Vector 22 Occ=0.000000D+00 E= 1.771309D+00 Symmetry=b1 MO Center= -5.4D-15, 4.3D-16, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.435400 2 H s 46 -4.435400 3 H s 11 -2.852106 1 O px 37 -1.760883 2 H px 51 -1.760883 3 H px 8 -1.720676 1 O px 22 1.711918 1 O d 1 39 -1.284207 2 H pz 53 1.284207 3 H pz 31 -0.419459 2 H s Vector 23 Occ=0.000000D+00 E= 1.825303D+00 Symmetry=a1 MO Center= 4.5D-15, -1.9D-16, 5.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.913746 1 O s 32 -1.335636 2 H s 46 -1.335636 3 H s 21 -1.058036 1 O d 0 39 0.951713 2 H pz 53 0.951713 3 H pz 23 0.809119 1 O d 2 2 0.346803 1 O s 10 0.326098 1 O pz 31 0.201564 2 H s Vector 24 Occ=0.000000D+00 E= 1.901485D+00 Symmetry=a1 MO Center= 2.1D-15, -1.1D-16, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.075940 1 O s 32 -4.301384 2 H s 46 -4.301384 3 H s 13 2.832390 1 O pz 37 1.558605 2 H px 51 -1.558605 3 H px 23 1.231762 1 O d 2 10 0.898537 1 O pz 39 0.834374 2 H pz 53 0.834374 3 H pz Vector 25 Occ=0.000000D+00 E= 2.173535D+00 Symmetry=a1 MO Center= -5.3D-15, -1.2D-16, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.624748 2 H s 46 1.624748 3 H s 31 -0.960482 2 H s 45 -0.960482 3 H s 4 -0.757142 1 O s 2 -0.424768 1 O s 13 -0.420544 1 O pz 10 -0.390186 1 O pz 33 -0.371392 2 H s 47 -0.371392 3 H s Vector 26 Occ=0.000000D+00 E= 2.530753D+00 Symmetry=b1 MO Center= 9.3D-16, 3.9D-17, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.883017 2 H s 45 -0.883017 3 H s 32 -0.724619 2 H s 46 0.724619 3 H s 22 0.688851 1 O d 1 33 0.614650 2 H s 47 -0.614650 3 H s 11 -0.548199 1 O px 8 0.491399 1 O px 5 -0.320059 1 O px Vector 27 Occ=0.000000D+00 E= 2.975112D+00 Symmetry=b2 MO Center= -2.7D-14, -4.2D-18, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.524467 2 H d -1 55 0.524467 3 H d -1 40 -0.339832 2 H d -2 54 0.339832 3 H d -2 20 -0.290167 1 O d -1 35 -0.231163 2 H py 49 -0.231163 3 H py 38 0.213776 2 H py 52 0.213776 3 H py 6 0.160566 1 O py Vector 28 Occ=0.000000D+00 E= 3.115029D+00 Symmetry=a1 MO Center= -2.9D-14, 4.4D-17, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.122219 1 O s 32 -0.903376 2 H s 46 -0.903376 3 H s 44 0.595539 2 H d 2 58 0.595539 3 H d 2 21 -0.398366 1 O d 0 13 0.388069 1 O pz 43 0.320407 2 H d 1 57 -0.320407 3 H d 1 31 0.299340 2 H s Vector 29 Occ=0.000000D+00 E= 3.196238D+00 Symmetry=a2 MO Center= -1.9D-15, -2.0D-16, 4.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.502600 2 H py 49 -0.502600 3 H py 40 -0.398886 2 H d -2 54 -0.398886 3 H d -2 41 0.375135 2 H d -1 55 -0.375135 3 H d -1 38 -0.301885 2 H py 52 0.301885 3 H py 25 0.133651 1 O f -2 14 0.056536 1 O d -2 Vector 30 Occ=0.000000D+00 E= 3.277309D+00 Symmetry=b2 MO Center= 1.7D-14, 1.6D-17, 5.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.904080 1 O py 9 -0.837242 1 O py 35 -0.409503 2 H py 49 -0.409503 3 H py 12 0.388452 1 O py 20 0.366810 1 O d -1 40 0.324610 2 H d -2 54 -0.324610 3 H d -2 38 0.131026 2 H py 52 0.131026 3 H py Vector 31 Occ=0.000000D+00 E= 3.278172D+00 Symmetry=b1 MO Center= 1.2D-14, -2.1D-16, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.494808 2 H d 0 56 -0.494808 3 H d 0 43 0.417602 2 H d 1 57 0.417602 3 H d 1 22 -0.338725 1 O d 1 37 0.335920 2 H px 51 0.335920 3 H px 31 -0.304005 2 H s 45 0.304005 3 H s 34 -0.239537 2 H px Vector 32 Occ=0.000000D+00 E= 3.432475D+00 Symmetry=b1 MO Center= 2.0D-14, 2.0D-16, 3.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.820586 1 O px 32 -0.673686 2 H s 46 0.673686 3 H s 39 0.640136 2 H pz 53 -0.640136 3 H pz 36 -0.581564 2 H pz 50 0.581564 3 H pz 34 0.541114 2 H px 48 0.541114 3 H px 22 -0.380892 1 O d 1 Vector 33 Occ=0.000000D+00 E= 3.511704D+00 Symmetry=a1 MO Center= -3.0D-14, -1.7D-17, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.634808 2 H pz 50 0.634808 3 H pz 39 -0.598051 2 H pz 53 -0.598051 3 H pz 42 0.415145 2 H d 0 56 0.415145 3 H d 0 34 -0.368545 2 H px 48 0.368545 3 H px 13 0.331213 1 O pz 21 0.248423 1 O d 0 Vector 34 Occ=0.000000D+00 E= 3.567435D+00 Symmetry=a2 MO Center= 3.2D-14, -3.5D-16, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.680554 2 H py 49 -0.680554 3 H py 38 -0.423525 2 H py 52 0.423525 3 H py 40 0.379632 2 H d -2 54 0.379632 3 H d -2 41 -0.312505 2 H d -1 55 0.312505 3 H d -1 19 -0.234862 1 O d -2 25 0.175316 1 O f -2 Vector 35 Occ=0.000000D+00 E= 3.615328D+00 Symmetry=b2 MO Center= -2.1D-14, 6.2D-17, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.732411 2 H py 52 -0.732411 3 H py 35 0.711042 2 H py 49 0.711042 3 H py 12 0.702403 1 O py 6 0.423441 1 O py 41 0.354760 2 H d -1 55 0.354760 3 H d -1 40 0.297890 2 H d -2 54 -0.297890 3 H d -2 Vector 36 Occ=0.000000D+00 E= 3.625195D+00 Symmetry=b1 MO Center= -4.4D-14, -7.2D-17, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.536392 1 O px 32 -1.360201 2 H s 46 1.360201 3 H s 37 1.081332 2 H px 51 1.081332 3 H px 39 0.960610 2 H pz 53 -0.960610 3 H pz 5 -0.706271 1 O px 11 0.513822 1 O px 36 -0.437494 2 H pz Vector 37 Occ=0.000000D+00 E= 3.684699D+00 Symmetry=a1 MO Center= 3.8D-14, -1.4D-16, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.851854 1 O s 32 -1.994444 2 H s 46 -1.994444 3 H s 10 1.580418 1 O pz 37 1.184611 2 H px 51 -1.184611 3 H px 39 0.964025 2 H pz 53 0.964025 3 H pz 7 -0.909003 1 O pz 13 0.643695 1 O pz Vector 38 Occ=0.000000D+00 E= 3.907092D+00 Symmetry=a2 MO Center= 3.5D-15, 3.6D-16, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.992209 1 O d -2 41 0.687618 2 H d -1 55 -0.687618 3 H d -1 40 0.594315 2 H d -2 54 0.594315 3 H d -2 38 -0.549572 2 H py 52 0.549572 3 H py 14 -0.096178 1 O d -2 35 0.090000 2 H py 49 -0.090000 3 H py Vector 39 Occ=0.000000D+00 E= 3.930236D+00 Symmetry=a1 MO Center= 4.4D-15, 1.1D-16, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.895806 1 O d 2 21 -0.622239 1 O d 0 4 0.590387 1 O s 42 -0.581638 2 H d 0 56 -0.581638 3 H d 0 36 0.471131 2 H pz 50 0.471131 3 H pz 37 -0.396319 2 H px 51 0.396319 3 H px 2 -0.377977 1 O s Vector 40 Occ=0.000000D+00 E= 4.152575D+00 Symmetry=b1 MO Center= 1.9D-15, 1.1D-16, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.553384 2 H pz 43 0.552750 2 H d 1 53 -0.553384 3 H pz 57 0.552750 3 H d 1 5 0.502790 1 O px 11 0.490762 1 O px 42 -0.480488 2 H d 0 56 0.480488 3 H d 0 37 -0.425797 2 H px 51 -0.425797 3 H px Vector 41 Occ=0.000000D+00 E= 4.182217D+00 Symmetry=b2 MO Center= 7.9D-15, 1.5D-16, 1.6D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.362866 1 O py 20 0.668979 1 O d -1 6 -0.659769 1 O py 40 0.619294 2 H d -2 54 -0.619294 3 H d -2 41 0.367729 2 H d -1 55 0.367729 3 H d -1 38 -0.334544 2 H py 52 -0.334544 3 H py 24 -0.229501 1 O f -3 Vector 42 Occ=0.000000D+00 E= 4.424511D+00 Symmetry=b1 MO Center= 7.4D-14, 1.6D-16, 3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.129346 2 H s 46 -3.129346 3 H s 8 -2.031329 1 O px 37 -1.780645 2 H px 51 -1.780645 3 H px 11 -1.369247 1 O px 22 1.165190 1 O d 1 44 0.938361 2 H d 2 58 -0.938361 3 H d 2 39 -0.911253 2 H pz Vector 43 Occ=0.000000D+00 E= 4.629883D+00 Symmetry=a1 MO Center= -6.7D-15, 3.3D-17, 2.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.054000 1 O s 32 -2.084725 2 H s 46 -2.084725 3 H s 2 0.979356 1 O s 23 0.875851 1 O d 2 37 0.806372 2 H px 39 0.808819 2 H pz 51 -0.806372 3 H px 53 0.808819 3 H pz 13 0.784212 1 O pz Vector 44 Occ=0.000000D+00 E= 4.722129D+00 Symmetry=a1 MO Center= -3.2D-14, 4.4D-17, 1.8D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.920215 1 O s 32 -2.381274 2 H s 46 -2.381274 3 H s 10 2.261253 1 O pz 13 1.083734 1 O pz 37 0.964499 2 H px 51 -0.964499 3 H px 21 0.779156 1 O d 0 3 0.624489 1 O s 34 0.610658 2 H px Vector 45 Occ=0.000000D+00 E= 4.980626D+00 Symmetry=b1 MO Center= -3.5D-15, 5.2D-17, -7.9D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.600192 1 O px 32 -2.271986 2 H s 46 2.271986 3 H s 22 -1.266421 1 O d 1 11 1.044484 1 O px 39 0.843551 2 H pz 53 -0.843551 3 H pz 37 0.799230 2 H px 51 0.799230 3 H px 5 -0.693542 1 O px Vector 46 Occ=0.000000D+00 E= 5.478246D+00 Symmetry=b2 MO Center= 6.6D-17, 6.7D-17, -3.4D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.934736 1 O f -1 24 -0.418904 1 O f -3 40 0.264549 2 H d -2 54 -0.264549 3 H d -2 41 -0.215297 2 H d -1 55 -0.215297 3 H d -1 15 0.165178 1 O d -1 9 0.118328 1 O py 20 0.099133 1 O d -1 35 -0.057984 2 H py Vector 47 Occ=0.000000D+00 E= 5.971433D+00 Symmetry=a1 MO Center= 3.3D-15, -1.3D-16, 1.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.740355 1 O pz 2 -0.664197 1 O s 21 0.650490 1 O d 0 29 0.647907 1 O f 2 32 0.615131 2 H s 46 0.615131 3 H s 27 0.583020 1 O f 0 34 0.539278 2 H px 48 -0.539278 3 H px 4 -0.526312 1 O s Vector 48 Occ=0.000000D+00 E= 6.262435D+00 Symmetry=b2 MO Center= 2.4D-14, 1.2D-16, -6.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.988234 1 O d -1 24 0.578215 1 O f -3 9 0.520931 1 O py 41 0.304205 2 H d -1 55 0.304205 3 H d -1 20 -0.261109 1 O d -1 35 -0.243911 2 H py 49 -0.243911 3 H py 40 0.233162 2 H d -2 54 -0.233162 3 H d -2 Vector 49 Occ=0.000000D+00 E= 6.274766D+00 Symmetry=a2 MO Center= -1.3D-14, -2.7D-16, -7.5D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.147942 1 O d -2 19 -0.505568 1 O d -2 25 0.242559 1 O f -2 40 0.186365 2 H d -2 54 0.186365 3 H d -2 35 -0.111554 2 H py 38 0.111278 2 H py 49 0.111554 3 H py 52 -0.111278 3 H py 41 0.080329 2 H d -1 Vector 50 Occ=0.000000D+00 E= 6.359607D+00 Symmetry=a1 MO Center= 2.3D-14, -8.5D-17, 5.2D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.782497 1 O d 0 2 0.736090 1 O s 18 -0.574479 1 O d 2 1 0.556202 1 O s 29 -0.526779 1 O f 2 3 -0.425405 1 O s 21 -0.361810 1 O d 0 27 0.349766 1 O f 0 31 0.323448 2 H s 45 0.323448 3 H s Vector 51 Occ=0.000000D+00 E= 6.411299D+00 Symmetry=b2 MO Center= 3.3D-17, 1.3D-16, -1.0D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.083433 1 O d -1 24 0.915315 1 O f -3 9 0.895141 1 O py 15 -0.643125 1 O d -1 40 0.531201 2 H d -2 54 -0.531201 3 H d -2 26 0.458442 1 O f -1 38 -0.429119 2 H py 52 -0.429119 3 H py 35 -0.373511 2 H py Vector 52 Occ=0.000000D+00 E= 6.426015D+00 Symmetry=b1 MO Center= -1.7D-14, 2.9D-16, -4.3D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.700748 1 O px 30 -0.954307 1 O f 3 22 -0.841752 1 O d 1 32 -0.796106 2 H s 46 0.796106 3 H s 11 0.629638 1 O px 5 -0.604606 1 O px 31 -0.546066 2 H s 45 0.546066 3 H s 36 0.528289 2 H pz Vector 53 Occ=0.000000D+00 E= 6.544044D+00 Symmetry=a1 MO Center= -1.0D-14, 2.2D-16, -1.6D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.320364 1 O s 21 1.223100 1 O d 0 32 -0.936313 2 H s 46 -0.936313 3 H s 16 -0.855612 1 O d 0 13 0.792207 1 O pz 10 0.677471 1 O pz 27 0.632565 1 O f 0 18 -0.542853 1 O d 2 37 0.483123 2 H px Vector 54 Occ=0.000000D+00 E= 6.646366D+00 Symmetry=a2 MO Center= -1.5D-14, 3.3D-17, -6.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.255432 1 O f -2 19 1.140331 1 O d -2 40 0.522919 2 H d -2 54 0.522919 3 H d -2 35 -0.475770 2 H py 49 0.475770 3 H py 41 0.453235 2 H d -1 55 -0.453235 3 H d -1 38 -0.349889 2 H py 52 0.349889 3 H py Vector 55 Occ=0.000000D+00 E= 6.828150D+00 Symmetry=a1 MO Center= -1.3D-16, 7.8D-17, -1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.155555 1 O d 2 4 1.141673 1 O s 18 -0.889880 1 O d 2 2 -0.648338 1 O s 29 0.651507 1 O f 2 27 -0.602621 1 O f 0 21 -0.526352 1 O d 0 31 -0.497488 2 H s 45 -0.497488 3 H s 1 -0.339756 1 O s Vector 56 Occ=0.000000D+00 E= 7.157128D+00 Symmetry=b1 MO Center= -1.9D-15, 4.2D-17, -1.2D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.678492 1 O d 1 28 1.137818 1 O f 1 8 -0.981449 1 O px 31 0.841473 2 H s 45 -0.841473 3 H s 32 0.734309 2 H s 46 -0.734309 3 H s 11 -0.703618 1 O px 17 -0.672141 1 O d 1 34 -0.611316 2 H px Vector 57 Occ=0.000000D+00 E= 7.603661D+00 Symmetry=b1 MO Center= -2.9D-15, 1.1D-16, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.742080 1 O px 32 -2.184314 2 H s 46 2.184314 3 H s 17 -1.054351 1 O d 1 37 0.932037 2 H px 51 0.932037 3 H px 22 -0.908537 1 O d 1 34 0.868667 2 H px 48 0.868667 3 H px 39 0.627576 2 H pz Vector 58 Occ=0.000000D+00 E= 1.183028D+01 Symmetry=a1 MO Center= 1.7D-15, -1.3D-18, 1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.748766 1 O s 1 3.694503 1 O s 32 -3.511690 2 H s 46 -3.511690 3 H s 4 3.482726 1 O s 10 2.653949 1 O pz 3 -2.629744 1 O s 37 1.363604 2 H px 51 -1.363604 3 H px 23 1.171916 1 O d 2 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13529067 moments of inertia (a.u.) ------------------ 2.302521578508 0.000000000000 0.000000000000 0.000000000000 6.478446485445 0.000000000000 0.000000000000 0.000000000000 4.175924906937 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 0.741591 0.547744 0.547744 -0.353898 2 2 0 0 -3.275778 -3.709640 -3.709640 4.143502 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 -5.492507 -2.746253 -2.746253 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.642499 -3.356532 -3.356532 2.070565 Line search: step= 1.00 grad=-2.9D-08 hess= 1.4D-08 energy= -76.373103 mode=accept new step= 1.00 predicted energy= -76.373103 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 -0.13875976 2 H 1.0000 0.76167542 0.00000000 0.46140178 3 H 1.0000 -0.76167542 0.00000000 0.46140178 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0786572635 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3538975728 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-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a1 23 a2 7 b1 17 b2 11 The DFT is already converged Total DFT energy = -76.373102599168 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: 58 number of shells: 22 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 -0.262218 0.000000 0.000000 -0.000004 2 H 1.439358 0.000000 0.871923 -0.000000 0.000000 0.000002 3 H -1.439358 0.000000 0.871923 0.000000 -0.000000 0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.12 | 0.67 | ---------------------------------------- | WALL | 0.63 | 3.38 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.37310260 -1.5D-08 0.00000 0.00000 0.00014 0.00027 1170.1 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 0.96971 0.00000 2 Stretch 1 3 0.96971 0.00000 3 Bend 2 1 3 103.52737 -0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.37310260 -1.5D-08 0.00000 0.00000 0.00014 0.00027 1170.2 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 0.96971 0.00000 2 Stretch 1 3 0.96971 0.00000 3 Bend 2 1 3 103.52737 -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 -0.13875976 2 H 1.0000 0.76167542 0.00000000 0.46140178 3 H 1.0000 -0.76167542 0.00000000 0.46140178 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0786572635 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3538975728 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 0.96971 -0.00029 2 Stretch 1 3 0.96971 -0.00029 3 Bend 2 1 3 103.52737 -5.94363 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83249 | 0.96971 3 H | 1 O | 1.83249 | 0.96971 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 103.53 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Task times cpu: 291.9s wall: 1170.1s NWChem Input Module ------------------- NWChem Property Module ---------------------- NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVTZ 10 30 4s3p2d1f H cc-pVTZ 6 14 3s2p1d 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: 58 number of shells: 22 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: 1242.9 Time prior to 1st pass: 1243.1 Grid_pts file = ./H2O_VTZ.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 26064142 Stack Space remaining (MW): 78.64 78642764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3731025988 -8.55D+01 1.28D-06 9.20D-09 1290.9 d= 0,ls=0.0,diis 2 -76.3731025968 1.92D-09 8.43D-07 3.28D-08 1310.5 Total DFT energy = -76.373102596831 One electron energy = -122.913378113710 Coulomb energy = 46.707384935011 Exchange-Corr. energy = -9.245766681654 Nuclear repulsion energy = 9.078657263522 Numeric. integr. density = 10.000000520201 Total iterative time = 67.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874087D+01 MO Center= -2.5D-15, -2.2D-19, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.971854 1 O s 3 0.051712 1 O s Vector 2 Occ=2.000000D+00 E=-9.137972D-01 MO Center= -1.8D-12, -4.5D-16, 7.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481164 1 O s 4 0.258564 1 O s 3 0.140609 1 O s 31 0.095615 2 H s 45 0.095615 3 H s 32 0.085174 2 H s 46 0.085174 3 H s 10 0.082793 1 O pz 7 0.070716 1 O pz Vector 3 Occ=2.000000D+00 E=-4.663279D-01 MO Center= -1.0D-11, 4.5D-18, 8.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.329854 1 O px 5 0.297789 1 O px 32 0.209168 2 H s 46 -0.209168 3 H s 11 0.155255 1 O px 31 0.149250 2 H s 45 -0.149250 3 H s 33 0.083501 2 H s 47 -0.083501 3 H s Vector 4 Occ=2.000000D+00 E=-3.276036D-01 MO Center= 1.3D-11, -9.6D-16, -2.0D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.359746 1 O pz 7 0.319217 1 O pz 13 0.289210 1 O pz 4 -0.278635 1 O s 2 -0.198621 1 O s 32 0.119882 2 H s 46 0.119882 3 H s 31 0.088240 2 H s 45 0.088240 3 H s 3 -0.062056 1 O s Vector 5 Occ=2.000000D+00 E=-2.479146D-01 MO Center= -2.4D-13, 1.1D-15, -1.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.420565 1 O py 12 0.389134 1 O py 6 0.368677 1 O py 38 0.035157 2 H py 52 0.035157 3 H py Vector 6 Occ=0.000000D+00 E= 6.542842D-03 MO Center= 1.7D-09, -2.7D-16, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.139037 1 O s 33 -0.776358 2 H s 47 -0.776358 3 H s 13 0.366389 1 O pz 32 -0.262215 2 H s 46 -0.262215 3 H s 10 0.212433 1 O pz 2 0.167978 1 O s 7 0.130664 1 O pz 3 0.063056 1 O s Vector 7 Occ=0.000000D+00 E= 7.920862D-02 MO Center= -1.7D-09, 1.6D-15, 6.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.443350 2 H s 47 -1.443350 3 H s 11 -0.704735 1 O px 8 -0.271321 1 O px 32 0.236882 2 H s 46 -0.236882 3 H s 5 -0.209706 1 O px 37 -0.058014 2 H px 51 -0.058014 3 H px 31 0.045018 2 H s Vector 8 Occ=0.000000D+00 E= 3.326207D-01 MO Center= -1.3D-09, 4.2D-16, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.278284 2 H s 46 -1.278284 3 H s 33 -0.990645 2 H s 47 0.990645 3 H s 11 -0.763272 1 O px 8 -0.239539 1 O px 31 0.136962 2 H s 45 -0.136962 3 H s 5 -0.125712 1 O px 39 0.076270 2 H pz Vector 9 Occ=0.000000D+00 E= 3.794962D-01 MO Center= 1.9D-09, 2.2D-15, 5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.985632 2 H s 46 0.985632 3 H s 33 -0.747753 2 H s 47 -0.747753 3 H s 37 0.289786 2 H px 51 -0.289786 3 H px 10 -0.194211 1 O pz 2 -0.177666 1 O s 13 -0.160503 1 O pz 7 -0.157629 1 O pz Vector 10 Occ=0.000000D+00 E= 4.659025D-01 MO Center= 2.3D-10, -9.1D-16, -3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.736440 1 O s 13 2.326938 1 O pz 32 -1.991267 2 H s 46 -1.991267 3 H s 37 0.636666 2 H px 51 -0.636666 3 H px 39 0.601774 2 H pz 53 0.601774 3 H pz 33 -0.346317 2 H s 47 -0.346317 3 H s Vector 11 Occ=0.000000D+00 E= 5.446532D-01 MO Center= -9.3D-13, 9.9D-16, -5.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.049787 1 O py 9 -0.738916 1 O py 6 -0.300725 1 O py 38 0.095593 2 H py 52 0.095593 3 H py 20 0.028259 1 O d -1 Vector 12 Occ=0.000000D+00 E= 5.882432D-01 MO Center= 2.9D-09, -1.7D-15, 2.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.645034 1 O pz 4 1.308205 1 O s 32 -1.244893 2 H s 46 -1.244893 3 H s 37 0.677988 2 H px 51 -0.677988 3 H px 39 -0.522994 2 H pz 53 -0.522994 3 H pz 33 0.189426 2 H s 47 0.189426 3 H s Vector 13 Occ=0.000000D+00 E= 5.913211D-01 MO Center= -3.2D-09, 2.6D-15, -1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.857062 1 O px 32 -1.476866 2 H s 46 1.476865 3 H s 33 -1.451071 2 H s 47 1.451071 3 H s 37 0.751516 2 H px 51 0.751516 3 H px 39 0.573086 2 H pz 53 -0.573086 3 H pz 22 -0.395051 1 O d 1 Vector 14 Occ=0.000000D+00 E= 6.454245D-01 MO Center= -9.2D-13, -4.7D-15, 4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.814872 2 H py 52 -0.814872 3 H py 35 -0.044056 2 H py 49 0.044056 3 H py 14 0.025216 1 O d -2 Vector 15 Occ=0.000000D+00 E= 7.375721D-01 MO Center= 1.9D-12, -7.2D-16, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.187939 1 O py 38 -0.956405 2 H py 52 -0.956405 3 H py 35 0.055360 2 H py 49 0.055360 3 H py 40 0.039574 2 H d -2 54 -0.039574 3 H d -2 20 -0.037999 1 O d -1 Vector 16 Occ=0.000000D+00 E= 8.896588D-01 MO Center= -3.5D-10, 6.4D-16, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.818090 1 O s 32 -2.758361 2 H s 46 -2.758361 3 H s 13 1.756880 1 O pz 37 1.083208 2 H px 51 -1.083208 3 H px 10 0.923608 1 O pz 2 -0.913645 1 O s 39 0.701305 2 H pz 53 0.701305 3 H pz Vector 17 Occ=0.000000D+00 E= 9.733423D-01 MO Center= -1.9D-10, -2.5D-16, 3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732146 1 O px 39 1.082018 2 H pz 53 -1.082018 3 H pz 32 -0.963948 2 H s 46 0.963948 3 H s 37 -0.531634 2 H px 51 -0.531634 3 H px 8 0.185009 1 O px 33 -0.137226 2 H s 47 0.137226 3 H s Vector 18 Occ=0.000000D+00 E= 1.232187D+00 MO Center= 2.5D-09, 4.4D-17, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.437912 2 H px 51 1.437912 3 H px 32 -1.168173 2 H s 46 1.168173 3 H s 8 1.047524 1 O px 39 1.006312 2 H pz 53 -1.006312 3 H pz 33 -0.906007 2 H s 47 0.906007 3 H s 11 0.865996 1 O px Vector 19 Occ=0.000000D+00 E= 1.252851D+00 MO Center= -2.4D-09, -6.4D-17, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.288199 1 O s 37 1.100777 2 H px 51 -1.100777 3 H px 32 -0.971869 2 H s 46 -0.971869 3 H s 39 0.879041 2 H pz 53 0.879041 3 H pz 2 0.824708 1 O s 10 0.613318 1 O pz 13 0.394089 1 O pz Vector 20 Occ=0.000000D+00 E= 1.703175D+00 MO Center= 1.3D-12, 3.2D-16, -3.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.155516 1 O d -1 12 0.730011 1 O py 38 -0.686841 2 H py 52 -0.686841 3 H py 41 0.065398 2 H d -1 55 0.065398 3 H d -1 9 0.037166 1 O py 35 0.035949 2 H py 49 0.035949 3 H py 40 -0.025997 2 H d -2 Vector 21 Occ=0.000000D+00 E= 1.719745D+00 MO Center= -1.5D-12, -1.6D-17, -2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.212344 1 O d -2 38 -0.613689 2 H py 52 0.613689 3 H py 35 0.050696 2 H py 49 -0.050696 3 H py 40 0.048658 2 H d -2 54 0.048658 3 H d -2 Vector 22 Occ=0.000000D+00 E= 1.771305D+00 MO Center= -1.3D-10, 9.0D-17, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.435398 2 H s 46 -4.435398 3 H s 11 -2.852110 1 O px 37 -1.760883 2 H px 51 -1.760883 3 H px 8 -1.720672 1 O px 22 1.711919 1 O d 1 39 -1.284207 2 H pz 53 1.284207 3 H pz 31 -0.419457 2 H s Vector 23 Occ=0.000000D+00 E= 1.825297D+00 MO Center= 4.7D-13, 1.1D-16, 5.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.913722 1 O s 32 -1.335618 2 H s 46 -1.335618 3 H s 21 -1.058039 1 O d 0 39 0.951711 2 H pz 53 0.951711 3 H pz 23 0.809115 1 O d 2 2 0.346800 1 O s 10 0.326093 1 O pz 31 0.201561 2 H s Vector 24 Occ=0.000000D+00 E= 1.901479D+00 MO Center= 3.5D-11, 3.7D-16, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.075947 1 O s 32 -4.301384 2 H s 46 -4.301384 3 H s 13 2.832391 1 O pz 37 1.558605 2 H px 51 -1.558605 3 H px 23 1.231766 1 O d 2 10 0.898535 1 O pz 39 0.834377 2 H pz 53 0.834377 3 H pz Vector 25 Occ=0.000000D+00 E= 2.173532D+00 MO Center= 1.8D-10, -1.5D-16, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.624770 2 H s 46 1.624770 3 H s 31 -0.960483 2 H s 45 -0.960483 3 H s 4 -0.757177 1 O s 2 -0.424770 1 O s 13 -0.420556 1 O pz 10 -0.390192 1 O pz 33 -0.371391 2 H s 47 -0.371391 3 H s Vector 26 Occ=0.000000D+00 E= 2.530749D+00 MO Center= -5.6D-11, -9.1D-19, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.883018 2 H s 45 -0.883018 3 H s 32 -0.724633 2 H s 46 0.724633 3 H s 22 0.688846 1 O d 1 33 0.614649 2 H s 47 -0.614649 3 H s 11 -0.548192 1 O px 8 0.491408 1 O px 5 -0.320060 1 O px Vector 27 Occ=0.000000D+00 E= 2.975109D+00 MO Center= -1.2D-12, -9.0D-18, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.524467 2 H d -1 55 0.524467 3 H d -1 40 -0.339830 2 H d -2 54 0.339830 3 H d -2 20 -0.290165 1 O d -1 35 -0.231163 2 H py 49 -0.231163 3 H py 38 0.213776 2 H py 52 0.213776 3 H py 6 0.160570 1 O py Vector 28 Occ=0.000000D+00 E= 3.115027D+00 MO Center= -8.1D-12, -2.2D-16, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.122228 1 O s 32 -0.903381 2 H s 46 -0.903381 3 H s 44 0.595539 2 H d 2 58 0.595539 3 H d 2 21 -0.398366 1 O d 0 13 0.388071 1 O pz 43 0.320407 2 H d 1 57 -0.320407 3 H d 1 31 0.299340 2 H s Vector 29 Occ=0.000000D+00 E= 3.196235D+00 MO Center= -1.9D-12, 2.8D-16, 4.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.502601 2 H py 49 -0.502601 3 H py 40 -0.398886 2 H d -2 54 -0.398886 3 H d -2 41 0.375134 2 H d -1 55 -0.375134 3 H d -1 38 -0.301885 2 H py 52 0.301885 3 H py 25 0.133652 1 O f -2 14 0.056536 1 O d -2 Vector 30 Occ=0.000000D+00 E= 3.277301D+00 MO Center= 2.1D-12, 7.9D-17, 5.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.904085 1 O py 9 -0.837250 1 O py 35 -0.409496 2 H py 49 -0.409496 3 H py 12 0.388459 1 O py 20 0.366811 1 O d -1 40 0.324612 2 H d -2 54 -0.324612 3 H d -2 38 0.131020 2 H py 52 0.131020 3 H py Vector 31 Occ=0.000000D+00 E= 3.278170D+00 MO Center= 5.4D-12, -6.8D-16, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.494809 2 H d 0 56 -0.494809 3 H d 0 43 0.417601 2 H d 1 57 0.417601 3 H d 1 22 -0.338725 1 O d 1 37 0.335919 2 H px 51 0.335919 3 H px 31 -0.304005 2 H s 45 0.304005 3 H s 34 -0.239536 2 H px Vector 32 Occ=0.000000D+00 E= 3.432471D+00 MO Center= 2.5D-11, -3.7D-16, 3.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.820586 1 O px 32 -0.673689 2 H s 46 0.673689 3 H s 39 0.640136 2 H pz 53 -0.640136 3 H pz 36 -0.581563 2 H pz 50 0.581563 3 H pz 34 0.541114 2 H px 48 0.541114 3 H px 22 -0.380891 1 O d 1 Vector 33 Occ=0.000000D+00 E= 3.511702D+00 MO Center= -1.6D-11, -1.6D-17, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.634809 2 H pz 50 0.634809 3 H pz 39 -0.598050 2 H pz 53 -0.598050 3 H pz 42 0.415143 2 H d 0 56 0.415143 3 H d 0 34 -0.368546 2 H px 48 0.368546 3 H px 13 0.331213 1 O pz 21 0.248422 1 O d 0 Vector 34 Occ=0.000000D+00 E= 3.567432D+00 MO Center= -3.6D-12, 3.9D-15, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.680553 2 H py 49 -0.680553 3 H py 38 -0.423523 2 H py 52 0.423523 3 H py 40 0.379631 2 H d -2 54 0.379631 3 H d -2 41 -0.312508 2 H d -1 55 0.312508 3 H d -1 19 -0.234865 1 O d -2 25 0.175316 1 O f -2 Vector 35 Occ=0.000000D+00 E= 3.615325D+00 MO Center= 4.5D-12, -3.9D-16, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.732410 2 H py 52 -0.732410 3 H py 35 0.711046 2 H py 49 0.711046 3 H py 12 0.702401 1 O py 6 0.423437 1 O py 41 0.354757 2 H d -1 55 0.354757 3 H d -1 40 0.297885 2 H d -2 54 -0.297885 3 H d -2 Vector 36 Occ=0.000000D+00 E= 3.625190D+00 MO Center= 1.6D-10, -3.2D-15, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.536393 1 O px 32 -1.360198 2 H s 46 1.360198 3 H s 37 1.081333 2 H px 51 1.081333 3 H px 39 0.960607 2 H pz 53 -0.960607 3 H pz 5 -0.706274 1 O px 11 0.513819 1 O px 36 -0.437492 2 H pz Vector 37 Occ=0.000000D+00 E= 3.684691D+00 MO Center= -1.8D-10, 4.1D-16, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.851866 1 O s 32 -1.994448 2 H s 46 -1.994448 3 H s 10 1.580425 1 O pz 37 1.184608 2 H px 51 -1.184608 3 H px 39 0.964026 2 H pz 53 0.964026 3 H pz 7 -0.909008 1 O pz 13 0.643695 1 O pz Vector 38 Occ=0.000000D+00 E= 3.907089D+00 MO Center= -3.2D-13, -9.5D-17, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.992208 1 O d -2 41 0.687617 2 H d -1 55 -0.687617 3 H d -1 40 0.594315 2 H d -2 54 0.594315 3 H d -2 38 -0.549574 2 H py 52 0.549574 3 H py 14 -0.096178 1 O d -2 35 0.090004 2 H py 49 -0.090004 3 H py Vector 39 Occ=0.000000D+00 E= 3.930232D+00 MO Center= -1.1D-12, -4.3D-17, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.895802 1 O d 2 21 -0.622234 1 O d 0 4 0.590360 1 O s 42 -0.581635 2 H d 0 56 -0.581635 3 H d 0 36 0.471131 2 H pz 50 0.471131 3 H pz 37 -0.396329 2 H px 51 0.396329 3 H px 2 -0.377980 1 O s Vector 40 Occ=0.000000D+00 E= 4.152571D+00 MO Center= 2.8D-12, 1.1D-16, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.553391 2 H pz 43 0.552752 2 H d 1 53 -0.553391 3 H pz 57 0.552752 3 H d 1 5 0.502789 1 O px 11 0.490768 1 O px 42 -0.480487 2 H d 0 56 0.480487 3 H d 0 37 -0.425787 2 H px 51 -0.425787 3 H px Vector 41 Occ=0.000000D+00 E= 4.182211D+00 MO Center= 7.7D-13, -7.4D-17, 1.6D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.362862 1 O py 20 0.668980 1 O d -1 6 -0.659763 1 O py 40 0.619296 2 H d -2 54 -0.619296 3 H d -2 41 0.367730 2 H d -1 55 0.367730 3 H d -1 38 -0.334547 2 H py 52 -0.334547 3 H py 24 -0.229501 1 O f -3 Vector 42 Occ=0.000000D+00 E= 4.424507D+00 MO Center= 3.6D-11, 1.2D-16, 3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 3.129348 2 H s 46 -3.129348 3 H s 8 -2.031331 1 O px 37 -1.780650 2 H px 51 -1.780650 3 H px 11 -1.369247 1 O px 22 1.165191 1 O d 1 44 0.938362 2 H d 2 58 -0.938362 3 H d 2 39 -0.911252 2 H pz Vector 43 Occ=0.000000D+00 E= 4.629877D+00 MO Center= -3.6D-11, 6.8D-17, 2.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.054007 1 O s 32 -2.084727 2 H s 46 -2.084727 3 H s 2 0.979352 1 O s 23 0.875851 1 O d 2 37 0.806374 2 H px 39 0.808820 2 H pz 51 -0.806374 3 H px 53 0.808820 3 H pz 13 0.784213 1 O pz Vector 44 Occ=0.000000D+00 E= 4.722122D+00 MO Center= -1.5D-11, -1.5D-17, 1.8D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.920210 1 O s 32 -2.381270 2 H s 46 -2.381270 3 H s 10 2.261249 1 O pz 13 1.083734 1 O pz 37 0.964498 2 H px 51 -0.964498 3 H px 21 0.779158 1 O d 0 3 0.624489 1 O s 34 0.610657 2 H px Vector 45 Occ=0.000000D+00 E= 4.980619D+00 MO Center= -2.5D-12, 7.3D-17, -7.9D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.600190 1 O px 32 -2.271985 2 H s 46 2.271985 3 H s 22 -1.266421 1 O d 1 11 1.044486 1 O px 39 0.843551 2 H pz 53 -0.843551 3 H pz 37 0.799229 2 H px 51 0.799229 3 H px 5 -0.693539 1 O px Vector 46 Occ=0.000000D+00 E= 5.478237D+00 MO Center= 4.1D-14, 9.5D-19, -3.4D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.934735 1 O f -1 24 -0.418905 1 O f -3 40 0.264549 2 H d -2 54 -0.264549 3 H d -2 41 -0.215297 2 H d -1 55 -0.215297 3 H d -1 15 0.165179 1 O d -1 9 0.118328 1 O py 20 0.099132 1 O d -1 35 -0.057984 2 H py Vector 47 Occ=0.000000D+00 E= 5.971425D+00 MO Center= -3.2D-13, 5.2D-17, 1.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.740351 1 O pz 2 -0.664198 1 O s 21 0.650487 1 O d 0 29 0.647906 1 O f 2 32 0.615137 2 H s 46 0.615137 3 H s 27 0.583019 1 O f 0 34 0.539278 2 H px 48 -0.539278 3 H px 4 -0.526322 1 O s Vector 48 Occ=0.000000D+00 E= 6.262424D+00 MO Center= -3.5D-12, -2.1D-17, -6.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.988243 1 O d -1 24 0.578203 1 O f -3 9 0.520918 1 O py 41 0.304201 2 H d -1 55 0.304201 3 H d -1 20 -0.261125 1 O d -1 35 -0.243906 2 H py 49 -0.243906 3 H py 40 0.233154 2 H d -2 54 -0.233154 3 H d -2 Vector 49 Occ=0.000000D+00 E= 6.274753D+00 MO Center= 3.0D-12, 3.9D-16, -7.5D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.147943 1 O d -2 19 -0.505572 1 O d -2 25 0.242555 1 O f -2 40 0.186363 2 H d -2 54 0.186363 3 H d -2 35 -0.111552 2 H py 38 0.111279 2 H py 49 0.111552 3 H py 52 -0.111279 3 H py 41 0.080328 2 H d -1 Vector 50 Occ=0.000000D+00 E= 6.359596D+00 MO Center= 5.5D-12, -2.8D-18, 5.2D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.782500 1 O d 0 2 0.736089 1 O s 18 -0.574480 1 O d 2 1 0.556201 1 O s 29 -0.526777 1 O f 2 3 -0.425404 1 O s 21 -0.361818 1 O d 0 27 0.349761 1 O f 0 31 0.323447 2 H s 45 0.323447 3 H s Vector 51 Occ=0.000000D+00 E= 6.411290D+00 MO Center= 6.4D-13, 4.3D-17, -1.0D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.083431 1 O d -1 24 0.915323 1 O f -3 9 0.895149 1 O py 15 -0.643111 1 O d -1 40 0.531205 2 H d -2 54 -0.531205 3 H d -2 26 0.458444 1 O f -1 38 -0.429120 2 H py 52 -0.429120 3 H py 35 -0.373515 2 H py Vector 52 Occ=0.000000D+00 E= 6.426008D+00 MO Center= -3.4D-12, -2.1D-16, -4.3D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.700746 1 O px 30 -0.954306 1 O f 3 22 -0.841753 1 O d 1 32 -0.796104 2 H s 46 0.796104 3 H s 11 0.629637 1 O px 5 -0.604606 1 O px 31 -0.546066 2 H s 45 0.546066 3 H s 36 0.528289 2 H pz Vector 53 Occ=0.000000D+00 E= 6.544033D+00 MO Center= -6.3D-13, -1.8D-17, -1.6D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.320370 1 O s 21 1.223099 1 O d 0 32 -0.936315 2 H s 46 -0.936315 3 H s 16 -0.855607 1 O d 0 13 0.792208 1 O pz 10 0.677473 1 O pz 27 0.632565 1 O f 0 18 -0.542859 1 O d 2 37 0.483123 2 H px Vector 54 Occ=0.000000D+00 E= 6.646358D+00 MO Center= 8.1D-14, 1.7D-16, -6.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.255433 1 O f -2 19 1.140330 1 O d -2 40 0.522920 2 H d -2 54 0.522920 3 H d -2 35 -0.475771 2 H py 49 0.475771 3 H py 41 0.453236 2 H d -1 55 -0.453236 3 H d -1 38 -0.349889 2 H py 52 0.349889 3 H py Vector 55 Occ=0.000000D+00 E= 6.828141D+00 MO Center= 1.5D-12, -4.6D-17, -1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.155555 1 O d 2 4 1.141665 1 O s 18 -0.889875 1 O d 2 2 -0.648344 1 O s 29 0.651510 1 O f 2 27 -0.602625 1 O f 0 21 -0.526356 1 O d 0 31 -0.497490 2 H s 45 -0.497490 3 H s 1 -0.339760 1 O s Vector 56 Occ=0.000000D+00 E= 7.157119D+00 MO Center= 2.6D-12, 2.7D-18, -1.2D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.678489 1 O d 1 28 1.137817 1 O f 1 8 -0.981438 1 O px 31 0.841472 2 H s 45 -0.841472 3 H s 32 0.734300 2 H s 46 -0.734300 3 H s 11 -0.703615 1 O px 17 -0.672143 1 O d 1 34 -0.611313 2 H px Vector 57 Occ=0.000000D+00 E= 7.603651D+00 MO Center= 1.1D-12, 2.9D-17, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.742086 1 O px 32 -2.184319 2 H s 46 2.184319 3 H s 17 -1.054349 1 O d 1 37 0.932039 2 H px 51 0.932039 3 H px 22 -0.908544 1 O d 1 34 0.868669 2 H px 48 0.868669 3 H px 39 0.627578 2 H pz Vector 58 Occ=0.000000D+00 E= 1.183027D+01 MO Center= 1.2D-13, 5.5D-18, 1.3D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 5.748767 1 O s 1 3.694503 1 O s 32 -3.511692 2 H s 46 -3.511692 3 H s 4 3.482728 1 O s 10 2.653950 1 O pz 3 -2.629743 1 O s 37 1.363604 2 H px 51 -1.363604 3 H px 23 1.171916 1 O d 2 center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13529067 moments of inertia (a.u.) ------------------ 2.302521578508 0.000000000000 0.000000000000 0.000000000000 6.478446485445 0.000000000000 0.000000000000 0.000000000000 4.175924906937 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 0.741622 0.547760 0.547760 -0.353898 2 2 0 0 -3.275679 -3.709590 -3.709590 4.143502 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 -5.492447 -2.746223 -2.746223 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.642426 -3.356495 -3.356495 2.070565 *** 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 = 265 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 SCF residual: 1.6084141371872519E-006 Iterative solution of linear equations No. of variables 265 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 Start time 1383.2 iter nsub residual time ---- ------ -------- --------- 1 3 2.11D+00 1414.5 2 6 1.96D+00 1446.3 3 9 1.30D-01 1479.6 4 12 9.67D-03 1513.3 5 15 2.56D-04 1540.4 6 18 2.42D-05 1567.2 Electric Dipole Response Matrix (nonzero elements): 1 2 3 1 8.7807 0.0000 0.0000 2 0.0000 5.7215 0.0000 3 0.0000 -0.0000 7.6176 ------------------------------------------ average: 7.37326 + I 0.00000 DFT Linear Response polarizability / au Frequency = 0.0000000 / au Wavelength = -999999.0000000 / nm X Y Z ----------------------------------------------- X 8.7807458 0.0000000 0.0000000 Y 0.0000000 5.7214810 0.0000000 Z 0.0000000 -0.0000000 7.6175670 ----------------------------------------------- Eigenvalues = 8.7807458 5.7214810 7.6175670 Isotropic = 7.3732646 Anisotropic = 2.6746241 ----------------------------------------------- Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta *** static G'=0. Use GPRIME input with finite omega *** or better ORBETA without GPRIME for small or zero freq. zero matrix ------------------------------------------ average: 0.00000 + I 0.00000 Exiting AOResponse driver routine ------------- Dipole Moment ------------- Center of charge (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = -0.0353898 Dipole moment 0.7416215221 A.U. DMX -0.0000000000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ 0.7416215221 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7416215221 A.U. Dipole moment 1.8850281323 Debye(s) DMX -0.0000000000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ 1.8850281323 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8850281323 DEBYE(S) 1 a.u. = 2.541766 Debyes ----------------- Quadrupole Moment ----------------- Center of charge (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = -0.0353898 < R**2 > = 19.559603 a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) ( also called diamagnetic susceptibility ) Second moments in atomic units Component Electronic+nuclear Point charges Total -------------------------------------------------------------------------- XX -3.2756789699 0.0000000000 -3.2756789699 YY -5.4924466593 0.0000000000 -5.4924466593 ZZ -4.5899341627 0.0000000000 -4.5899341627 XY 0.0000000000 0.0000000000 0.0000000000 XZ -0.0000000000 0.0000000000 -0.0000000000 YZ -0.0000000000 0.0000000000 -0.0000000000 Second moments in buckingham(s) Component Electronic+nuclear Point charges Total -------------------------------------------------------------------------- XX -4.4054966792 0.0000000000 -4.4054966792 YY -7.3868519290 0.0000000000 -7.3868519290 ZZ -6.1730529447 0.0000000000 -6.1730529447 XY 0.0000000000 0.0000000000 0.0000000000 XZ -0.0000000000 0.0000000000 -0.0000000000 YZ -0.0000000000 0.0000000000 -0.0000000000 Quadrupole moments in atomic units Component Electronic+nuclear Point charges Total -------------------------------------------------------------------------- XX 1.7655114410 0.0000000000 1.7655114410 YY -1.5596400929 0.0000000000 -1.5596400929 ZZ -0.2058713481 0.0000000000 -0.2058713481 XY 0.0000000000 0.0000000000 0.0000000000 XZ -0.0000000000 0.0000000000 -0.0000000000 YZ -0.0000000000 0.0000000000 -0.0000000000 Quadrupole moments in buckingham(s) Component Electronic+nuclear Point charges Total -------------------------------------------------------------------------- XX 2.3744557577 0.0000000000 2.3744557577 YY -2.0975771170 0.0000000000 -2.0975771170 ZZ -0.2768786407 0.0000000000 -0.2768786407 XY 0.0000000000 0.0000000000 0.0000000000 XZ -0.0000000000 0.0000000000 -0.0000000000 YZ -0.0000000000 0.0000000000 -0.0000000000 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 Task times cpu: 91.9s wall: 460.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1269 1269 1.09e+05 1.10e+04 6.18e+04 167 0 1190 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 8.04e+07 2.06e+07 5.06e+07 2.32e+02 0.00e+00 9.52e+03 bytes remote: 6.76e+06 2.36e+06 9.86e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 968832 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 25 58 current total bytes 0 0 maximum total bytes 1201208 42136056 maximum total K-bytes 1202 42137 maximum total M-bytes 2 43 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 384.1s wall: 1634.4s