argument 1 = h2o_dz.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 11:45:25 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_dz.nw prefix = H2O. data base = ./H2O.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 26214400 doubles = 200.0 Mbytes stack = 78643197 doubles = 600.0 Mbytes global = 104857600 doubles = 800.0 Mbytes (distinct from heap & stack) total = 209715197 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 1.17200000E+04 0.000710 1 S 1.75900000E+03 0.005470 1 S 4.00800000E+02 0.027837 1 S 1.13700000E+02 0.104800 1 S 3.70300000E+01 0.283062 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 2 S 1.13700000E+02 -0.025716 2 S 3.70300000E+01 -0.070924 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 3 S 3.02300000E-01 1.000000 4 P 1.77000000E+01 0.043018 4 P 3.85400000E+00 0.228913 4 P 1.04600000E+00 0.508728 5 P 2.75300000E-01 1.000000 6 D 1.18500000E+00 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 2 S 1.22000000E-01 1.000000 3 P 7.27000000E-01 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p 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-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 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: 24 number of shells: 12 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 5.0 434 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: -75.76222910 Non-variational initial energy ------------------------------ Total energy = -75.896586 1-e energy = -121.559117 2-e energy = 36.599758 HOMO = -0.465282 LUMO = 0.087335 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 a2 14 a1 15 b2 Time after variat. SCF: 0.7 Time prior to 1st pass: 0.7 Grid_pts file = ./H2O.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.2945418032 -8.54D+01 2.87D-02 3.90D-01 3.6 d= 0,ls=0.0,diis 2 -76.2620231375 3.25D-02 1.76D-02 7.61D-01 3.7 d= 0,ls=0.0,diis 3 -76.3313342161 -6.93D-02 2.19D-03 1.60D-02 3.7 d= 0,ls=0.0,diis 4 -76.3327507201 -1.42D-03 1.85D-04 1.56D-04 3.8 d= 0,ls=0.0,diis 5 -76.3327642284 -1.35D-05 1.78D-05 1.92D-07 3.9 d= 0,ls=0.0,diis 6 -76.3327642571 -2.87D-08 2.06D-06 9.17D-09 4.0 Total DFT energy = -76.332764257103 One electron energy = -122.959172301876 Coulomb energy = 46.831548883724 Exchange-Corr. energy = -9.267914020485 Nuclear repulsion energy = 9.062773181535 Numeric. integr. density = 10.000000178898 Total iterative time = 3.3s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.873816D+01 Symmetry=a1 MO Center= 1.1D-18, 7.7D-22, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003556 1 O s Vector 2 Occ=2.000000D+00 E=-8.940014D-01 Symmetry=a1 MO Center= -2.1D-16, 1.7D-17, 8.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.440531 1 O s 3 0.357596 1 O s 15 0.200753 2 H s 20 0.200753 3 H s 6 0.116942 1 O pz 17 -0.037669 2 H px 22 0.037669 3 H px Vector 3 Occ=2.000000D+00 E=-4.613995D-01 Symmetry=b1 MO Center= -1.6D-15, 5.8D-17, 1.1D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.500536 1 O px 15 0.334250 2 H s 20 -0.334250 3 H s 7 0.186737 1 O px 16 0.108862 2 H s 21 -0.108862 3 H s 19 -0.027407 2 H pz 24 0.027407 3 H pz Vector 4 Occ=2.000000D+00 E=-2.934240D-01 Symmetry=a1 MO Center= 6.9D-17, -9.7D-16, -1.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.549504 1 O pz 3 -0.370532 1 O s 9 0.364866 1 O pz 15 0.192296 2 H s 20 0.192296 3 H s 2 -0.163765 1 O s 16 0.052752 2 H s 21 0.052752 3 H s Vector 5 Occ=2.000000D+00 E=-2.224956D-01 Symmetry=b2 MO Center= -1.8D-16, 1.1D-15, -8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.633716 1 O py 8 0.491593 1 O py 18 0.033440 2 H py 23 0.033440 3 H py Vector 6 Occ=0.000000D+00 E= 3.142813D-02 Symmetry=a1 MO Center= -4.2D-16, -3.5D-16, 5.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.880762 1 O s 16 -0.744459 2 H s 21 -0.744459 3 H s 9 0.301037 1 O pz 6 0.257773 1 O pz 2 0.147731 1 O s 15 -0.141325 2 H s 20 -0.141325 3 H s Vector 7 Occ=0.000000D+00 E= 1.064701D-01 Symmetry=b1 MO Center= 2.1D-15, 2.6D-17, 5.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.233885 2 H s 21 -1.233885 3 H s 7 -0.601933 1 O px 4 -0.392706 1 O px 15 0.124192 2 H s 20 -0.124192 3 H s Vector 8 Occ=0.000000D+00 E= 5.262204D-01 Symmetry=b1 MO Center= 1.4D-14, -2.8D-17, 2.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.931616 2 H s 20 -0.931616 3 H s 16 -0.892570 2 H s 21 0.892570 3 H s 4 -0.315620 1 O px 7 -0.274165 1 O px 19 0.141648 2 H pz 24 -0.141648 3 H pz 13 -0.105059 1 O d 1 17 0.057005 2 H px Vector 9 Occ=0.000000D+00 E= 5.412403D-01 Symmetry=a1 MO Center= -1.3D-14, 1.1D-16, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.844867 2 H s 20 0.844867 3 H s 16 -0.630542 2 H s 21 -0.630542 3 H s 6 -0.330488 1 O pz 3 0.273821 1 O s 17 0.228020 2 H px 22 -0.228020 3 H px 2 -0.222310 1 O s 14 0.096995 1 O d 2 Vector 10 Occ=0.000000D+00 E= 8.491113D-01 Symmetry=a1 MO Center= 8.0D-16, -1.2D-16, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.206181 1 O pz 6 -0.787124 1 O pz 3 0.638615 1 O s 15 -0.462723 2 H s 20 -0.462723 3 H s 19 0.227320 2 H pz 24 0.227320 3 H pz 16 -0.114744 2 H s 21 -0.114744 3 H s 2 0.107358 1 O s Vector 11 Occ=0.000000D+00 E= 8.707357D-01 Symmetry=b2 MO Center= -4.7D-16, -1.2D-16, -9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.997584 1 O py 5 0.965896 1 O py 18 -0.042339 2 H py 23 -0.042339 3 H py Vector 12 Occ=0.000000D+00 E= 9.460647D-01 Symmetry=b1 MO Center= -1.6D-15, -4.7D-17, -1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.774724 1 O px 16 -0.812432 2 H s 21 0.812432 3 H s 4 -0.729171 1 O px 15 -0.396888 2 H s 20 0.396888 3 H s 17 0.281732 2 H px 22 0.281732 3 H px 19 0.083024 2 H pz 24 -0.083024 3 H pz Vector 13 Occ=0.000000D+00 E= 1.162636D+00 Symmetry=a2 MO Center= 2.8D-16, -1.4D-16, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.677033 2 H py 23 -0.677033 3 H py 10 0.143042 1 O d -2 Vector 14 Occ=0.000000D+00 E= 1.194984D+00 Symmetry=a1 MO Center= -9.4D-16, 2.2D-16, 2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.828015 1 O s 2 -0.684393 1 O s 9 -0.646721 1 O pz 19 0.552677 2 H pz 24 0.552677 3 H pz 1 -0.273983 1 O s 17 -0.270301 2 H px 22 0.270301 3 H px 16 -0.260479 2 H s 21 -0.260479 3 H s Vector 15 Occ=0.000000D+00 E= 1.396070D+00 Symmetry=b2 MO Center= 1.3D-15, 2.4D-19, 2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.765097 2 H py 23 0.765097 3 H py 8 -0.670651 1 O py 11 0.174733 1 O d -1 5 0.026864 1 O py Vector 16 Occ=0.000000D+00 E= 1.551062D+00 Symmetry=a1 MO Center= 1.0D-16, -7.4D-17, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.877148 1 O s 2 -1.570455 1 O s 9 0.980332 1 O pz 15 -0.755230 2 H s 20 -0.755230 3 H s 1 -0.711406 1 O s 16 -0.389914 2 H s 21 -0.389914 3 H s 17 0.370673 2 H px 22 -0.370673 3 H px Vector 17 Occ=0.000000D+00 E= 1.576332D+00 Symmetry=b1 MO Center= 2.8D-15, -2.2D-18, 3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.030537 1 O px 19 0.678248 2 H pz 24 -0.678248 3 H pz 17 -0.444341 2 H px 22 -0.444341 3 H px 15 -0.439174 2 H s 20 0.439174 3 H s 16 -0.122217 2 H s 21 0.122217 3 H s 4 -0.106199 1 O px Vector 18 Occ=0.000000D+00 E= 2.033363D+00 Symmetry=b1 MO Center= -9.7D-14, 6.3D-18, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.775125 1 O px 17 0.714284 2 H px 22 0.714284 3 H px 19 0.580362 2 H pz 24 -0.580362 3 H pz 16 -0.393145 2 H s 21 0.393145 3 H s 7 0.291364 1 O px 15 -0.286334 2 H s 20 0.286334 3 H s Vector 19 Occ=0.000000D+00 E= 2.051678D+00 Symmetry=a1 MO Center= 9.9D-14, 1.6D-17, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.953812 1 O s 17 0.803993 2 H px 22 -0.803993 3 H px 2 0.609863 1 O s 6 0.581301 1 O pz 19 0.486916 2 H pz 24 0.486916 3 H pz 15 -0.479095 2 H s 20 -0.479095 3 H s 9 0.257143 1 O pz Vector 20 Occ=0.000000D+00 E= 2.798835D+00 Symmetry=b2 MO Center= 4.8D-15, 1.0D-16, -4.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.031346 1 O d -1 18 -0.386229 2 H py 23 -0.386229 3 H py 8 0.304880 1 O py Vector 21 Occ=0.000000D+00 E= 2.883166D+00 Symmetry=a2 MO Center= -5.7D-15, 1.2D-16, -4.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.064629 1 O d -2 18 -0.376403 2 H py 23 0.376403 3 H py Vector 22 Occ=0.000000D+00 E= 2.997823D+00 Symmetry=a1 MO Center= -5.4D-16, 7.0D-18, -3.8D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.070744 1 O d 0 3 0.707332 1 O s 9 0.589591 1 O pz 17 0.399086 2 H px 22 -0.399086 3 H px 15 -0.365850 2 H s 20 -0.365850 3 H s 19 -0.294458 2 H pz 24 -0.294458 3 H pz 2 -0.163709 1 O s Vector 23 Occ=0.000000D+00 E= 3.409386D+00 Symmetry=a1 MO Center= 1.0D-14, 3.7D-17, 3.6D-03, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.219264 1 O s 14 1.187833 1 O d 2 15 -1.162810 2 H s 20 -1.162810 3 H s 9 0.827972 1 O pz 17 0.635258 2 H px 22 -0.635258 3 H px 19 0.503955 2 H pz 24 0.503955 3 H pz 6 0.360610 1 O pz Vector 24 Occ=0.000000D+00 E= 3.602620D+00 Symmetry=b1 MO Center= -1.3D-14, -4.4D-19, -8.0D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.306525 1 O d 1 7 1.205422 1 O px 15 -1.051465 2 H s 20 1.051465 3 H s 17 0.625366 2 H px 22 0.625366 3 H px 19 0.452896 2 H pz 24 -0.452896 3 H pz 4 0.431416 1 O px 16 -0.311038 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.09322096 moments of inertia (a.u.) ------------------ 2.004896499489 0.000000000000 0.000000000000 0.000000000000 6.519959570447 0.000000000000 0.000000000000 0.000000000000 4.515063070957 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.708629 0.354315 0.354315 0.000000 2 2 0 0 -3.044773 -3.762390 -3.762390 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 -5.218486 -2.609243 -2.609243 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.505952 -3.148985 -3.148985 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: 24 number of shells: 12 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 5.0 434 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 0.020280 2 H 1.496664 0.000000 0.846645 0.004476 0.000000 -0.010140 3 H -1.496664 0.000000 0.846645 -0.004476 0.000000 -0.010140 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.10 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -76.33276426 0.0D+00 0.01054 0.00634 0.00000 0.00000 4.4 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97000 -0.00220 2 Stretch 1 3 0.97000 -0.00220 3 Bend 2 1 3 109.47100 0.01054 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-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 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: 24 number of shells: 12 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 5.0 434 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 a2 14 a1 15 b2 Time after variat. SCF: 4.8 Time prior to 1st pass: 4.8 Grid_pts file = ./H2O.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3334468657 -8.54D+01 3.89D-03 3.99D-03 7.8 d= 0,ls=0.0,diis 2 -76.3341151977 -6.68D-04 5.98D-04 2.04D-04 7.9 d= 0,ls=0.0,diis 3 -76.3340950649 2.01D-05 3.61D-04 4.39D-04 8.0 d= 0,ls=0.0,diis 4 -76.3341343061 -3.92D-05 1.55D-05 7.51D-07 8.1 d= 0,ls=0.0,diis 5 -76.3341343723 -6.61D-08 2.49D-06 1.92D-08 8.1 Total DFT energy = -76.334134372250 One electron energy = -122.910448692659 Coulomb energy = 46.794766259549 Exchange-Corr. energy = -9.265197686137 Nuclear repulsion energy = 9.046745746997 Numeric. integr. density = 10.000000234308 Total iterative time = 3.3s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874206D+01 Symmetry=a1 MO Center= 6.6D-19, 7.4D-22, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003552 1 O s Vector 2 Occ=2.000000D+00 E=-8.978802D-01 Symmetry=a1 MO Center= -3.3D-16, 2.4D-16, 7.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.439854 1 O s 3 0.353460 1 O s 15 0.203575 2 H s 20 0.203575 3 H s 6 0.123342 1 O pz 17 -0.036574 2 H px 22 0.036574 3 H px Vector 3 Occ=2.000000D+00 E=-4.495978D-01 Symmetry=b1 MO Center= 3.5D-16, -7.0D-17, 9.5D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.504000 1 O px 15 0.328984 2 H s 20 -0.328984 3 H s 7 0.199274 1 O px 16 0.115198 2 H s 21 -0.115198 3 H s 19 -0.028128 2 H pz 24 0.028128 3 H pz Vector 4 Occ=2.000000D+00 E=-3.064973D-01 Symmetry=a1 MO Center= -1.3D-16, 3.2D-16, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.540038 1 O pz 3 -0.390043 1 O s 9 0.346416 1 O pz 15 0.203959 2 H s 20 0.203959 3 H s 2 -0.172606 1 O s 16 0.053496 2 H s 21 0.053496 3 H s Vector 5 Occ=2.000000D+00 E=-2.241660D-01 Symmetry=b2 MO Center= -3.0D-16, -9.8D-16, -1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.634503 1 O py 8 0.490456 1 O py 18 0.033930 2 H py 23 0.033930 3 H py Vector 6 Occ=0.000000D+00 E= 2.977282D-02 Symmetry=a1 MO Center= 4.7D-15, 1.7D-16, 5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.860000 1 O s 16 -0.740167 2 H s 21 -0.740167 3 H s 9 0.314067 1 O pz 6 0.269783 1 O pz 2 0.142857 1 O s 15 -0.129427 2 H s 20 -0.129427 3 H s Vector 7 Occ=0.000000D+00 E= 1.047411D-01 Symmetry=b1 MO Center= -5.3D-15, 4.6D-17, 5.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.245916 2 H s 21 -1.245916 3 H s 7 -0.598372 1 O px 4 -0.397177 1 O px 15 0.138513 2 H s 20 -0.138513 3 H s Vector 8 Occ=0.000000D+00 E= 5.063555D-01 Symmetry=b1 MO Center= 2.4D-15, 1.0D-16, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.933500 2 H s 16 -0.930325 2 H s 20 -0.933500 3 H s 21 0.930325 3 H s 4 -0.286933 1 O px 7 -0.279411 1 O px 19 0.125868 2 H pz 24 -0.125868 3 H pz 13 -0.104214 1 O d 1 17 0.053108 2 H px Vector 9 Occ=0.000000D+00 E= 5.624449D-01 Symmetry=a1 MO Center= -5.8D-16, 2.2D-16, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.810678 2 H s 20 0.810678 3 H s 16 -0.637419 2 H s 21 -0.637419 3 H s 6 -0.389749 1 O pz 3 0.357511 1 O s 2 -0.240303 1 O s 17 0.236545 2 H px 22 -0.236545 3 H px 14 0.093759 1 O d 2 Vector 10 Occ=0.000000D+00 E= 8.555696D-01 Symmetry=a1 MO Center= -8.9D-16, -3.6D-16, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.220455 1 O pz 6 -0.746282 1 O pz 3 0.589071 1 O s 15 -0.527867 2 H s 20 -0.527867 3 H s 19 0.243622 2 H pz 24 0.243622 3 H pz 2 0.159046 1 O s 16 -0.076461 2 H s 21 -0.076461 3 H s Vector 11 Occ=0.000000D+00 E= 8.690313D-01 Symmetry=b2 MO Center= 4.8D-16, 3.3D-16, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.992880 1 O py 5 0.965088 1 O py 18 -0.048161 2 H py 23 -0.048161 3 H py Vector 12 Occ=0.000000D+00 E= 9.500551D-01 Symmetry=b1 MO Center= 3.4D-16, 5.7D-16, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.747582 1 O px 16 -0.833300 2 H s 21 0.833300 3 H s 4 -0.756165 1 O px 15 -0.361776 2 H s 20 0.361776 3 H s 17 0.251017 2 H px 22 0.251017 3 H px 19 0.120860 2 H pz 24 -0.120860 3 H pz Vector 13 Occ=0.000000D+00 E= 1.142459D+00 Symmetry=a1 MO Center= -4.7D-16, -2.0D-16, 1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.766457 1 O pz 2 0.533650 1 O s 19 -0.506071 2 H pz 24 -0.506071 3 H pz 3 -0.460662 1 O s 17 0.361201 2 H px 22 -0.361201 3 H px 15 -0.348629 2 H s 20 -0.348629 3 H s 16 0.205141 2 H s Vector 14 Occ=0.000000D+00 E= 1.180507D+00 Symmetry=a2 MO Center= 5.7D-15, -7.4D-16, 4.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.681786 2 H py 23 -0.681786 3 H py 10 0.144969 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.362943D+00 Symmetry=b2 MO Center= -4.7D-15, -4.9D-18, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.754951 2 H py 23 0.754951 3 H py 8 -0.670056 1 O py 11 0.175727 1 O d -1 5 0.035396 1 O py Vector 16 Occ=0.000000D+00 E= 1.536315D+00 Symmetry=a1 MO Center= -2.9D-17, 1.4D-16, 6.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.981499 1 O s 2 -1.622171 1 O s 9 0.995093 1 O pz 15 -0.783803 2 H s 20 -0.783803 3 H s 1 -0.734923 1 O s 16 -0.399856 2 H s 21 -0.399856 3 H s 17 0.338297 2 H px 22 -0.338297 3 H px Vector 17 Occ=0.000000D+00 E= 1.607405D+00 Symmetry=b1 MO Center= 2.1D-15, 1.3D-16, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.909092 1 O px 19 0.708504 2 H pz 24 -0.708504 3 H pz 17 -0.444899 2 H px 22 -0.444899 3 H px 15 -0.373309 2 H s 20 0.373309 3 H s 16 -0.112680 2 H s 21 0.112680 3 H s 13 0.035714 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.011128D+00 Symmetry=b1 MO Center= -3.1D-14, -9.2D-18, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.744500 1 O px 17 0.741066 2 H px 22 0.741066 3 H px 19 0.536368 2 H pz 24 -0.536368 3 H pz 16 -0.395528 2 H s 21 0.395528 3 H s 15 -0.236551 2 H s 20 0.236551 3 H s 7 0.183160 1 O px Vector 19 Occ=0.000000D+00 E= 2.051059D+00 Symmetry=a1 MO Center= 3.2D-14, -5.6D-18, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.929938 1 O s 17 0.745733 2 H px 22 -0.745733 3 H px 6 0.621888 1 O pz 2 0.603227 1 O s 19 0.560591 2 H pz 24 0.560591 3 H pz 15 -0.459317 2 H s 20 -0.459317 3 H s 9 0.235732 1 O pz Vector 20 Occ=0.000000D+00 E= 2.828071D+00 Symmetry=b2 MO Center= 1.5D-14, 9.9D-17, -6.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037683 1 O d -1 18 -0.399675 2 H py 23 -0.399675 3 H py 8 0.315032 1 O py Vector 21 Occ=0.000000D+00 E= 2.856554D+00 Symmetry=a2 MO Center= -1.6D-14, -2.6D-17, -7.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.057357 1 O d -2 18 -0.366415 2 H py 23 0.366415 3 H py Vector 22 Occ=0.000000D+00 E= 3.026788D+00 Symmetry=a1 MO Center= -1.1D-15, 3.5D-18, -6.7D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.059528 1 O d 0 9 0.478431 1 O pz 3 0.403420 1 O s 19 -0.340799 2 H pz 24 -0.340799 3 H pz 17 0.312359 2 H px 22 -0.312359 3 H px 14 -0.270131 1 O d 2 15 -0.224185 2 H s 20 -0.224185 3 H s Vector 23 Occ=0.000000D+00 E= 3.352716D+00 Symmetry=a1 MO Center= 6.7D-15, 3.3D-17, -3.3D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.309378 1 O s 15 -1.208680 2 H s 20 -1.208680 3 H s 14 1.128587 1 O d 2 9 0.987989 1 O pz 17 0.637809 2 H px 22 -0.637809 3 H px 19 0.477328 2 H pz 24 0.477328 3 H pz 6 0.368261 1 O pz Vector 24 Occ=0.000000D+00 E= 3.636882D+00 Symmetry=b1 MO Center= -8.1D-15, -1.9D-18, -1.0D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.321352 1 O d 1 7 -1.152225 1 O px 15 1.035180 2 H s 20 -1.035180 3 H s 17 -0.601012 2 H px 22 -0.601012 3 H px 19 -0.515798 2 H pz 24 0.515798 3 H pz 4 -0.420948 1 O px 16 0.313018 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.14202308 moments of inertia (a.u.) ------------------ 2.352061538194 0.000000000000 0.000000000000 0.000000000000 6.522322284215 0.000000000000 0.000000000000 0.000000000000 4.170260746021 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 0.742974 0.576753 0.576753 -0.410532 2 2 0 0 -3.241996 -3.689939 -3.689939 4.137882 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 -5.219932 -2.609966 -2.609966 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.450460 -3.284817 -3.284817 2.119174 Line search: step= 1.00 grad=-2.3D-03 hess= 9.4D-04 energy= -76.334134 mode=downhill new step= 1.23 predicted energy= -76.334183 no constraints, skipping 0.0000000000000000 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 -0.14992846 2 H 1.0000 0.75377652 0.00000000 0.46698613 3 H 1.0000 -0.75377652 0.00000000 0.46698613 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0434704198 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.5016380187 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-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 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: 24 number of shells: 12 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 5.0 434 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: 8.9 Time prior to 1st pass: 8.9 Grid_pts file = ./H2O.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3341314080 -8.54D+01 8.84D-04 2.06D-04 11.8 d= 0,ls=0.0,diis 2 -76.3341659981 -3.46D-05 1.47D-04 1.27D-05 11.9 d= 0,ls=0.0,diis 3 -76.3341648183 1.18D-06 8.87D-05 2.64D-05 12.0 d= 0,ls=0.0,diis 4 -76.3341671817 -2.36D-06 4.07D-06 5.07D-08 12.1 d= 0,ls=0.0,diis 5 -76.3341671861 -4.49D-09 6.40D-07 1.13D-09 12.2 Total DFT energy = -76.334167186149 One electron energy = -122.899714914332 Coulomb energy = 46.786627919705 Exchange-Corr. energy = -9.264550611325 Nuclear repulsion energy = 9.043470419803 Numeric. integr. density = 9.999999879162 Total iterative time = 3.2s 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=-1.874291D+01 Symmetry=a1 MO Center= 5.6D-19, 7.2D-22, -1.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003551 1 O s Vector 2 Occ=2.000000D+00 E=-8.987880D-01 Symmetry=a1 MO Center= -3.5D-17, 5.8D-17, 6.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.439630 1 O s 3 0.352628 1 O s 15 0.204199 2 H s 20 0.204199 3 H s 6 0.124757 1 O pz 17 -0.036237 2 H px 22 0.036237 3 H px Vector 3 Occ=2.000000D+00 E=-4.467835D-01 Symmetry=b1 MO Center= -2.9D-17, -6.5D-17, 9.0D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.504872 1 O px 15 0.327786 2 H s 20 -0.327786 3 H s 7 0.202128 1 O px 16 0.116872 2 H s 21 -0.116872 3 H s 19 -0.028270 2 H pz 24 0.028270 3 H pz Vector 4 Occ=2.000000D+00 E=-3.095050D-01 Symmetry=a1 MO Center= -3.4D-16, 7.7D-31, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.537859 1 O pz 3 -0.394244 1 O s 9 0.342239 1 O pz 15 0.206512 2 H s 20 0.206512 3 H s 2 -0.174567 1 O s 16 0.053583 2 H s 21 0.053583 3 H s Vector 5 Occ=2.000000D+00 E=-2.245377D-01 Symmetry=b2 MO Center= -7.9D-17, -1.0D-16, -1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.634670 1 O py 8 0.490196 1 O py 18 0.034060 2 H py 23 0.034060 3 H py Vector 6 Occ=0.000000D+00 E= 2.928256D-02 Symmetry=a1 MO Center= 1.7D-16, 1.8D-16, 5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.855304 1 O s 16 -0.738878 2 H s 21 -0.738878 3 H s 9 0.316848 1 O pz 6 0.272435 1 O pz 2 0.141793 1 O s 15 -0.127033 2 H s 20 -0.127033 3 H s Vector 7 Occ=0.000000D+00 E= 1.043594D-01 Symmetry=b1 MO Center= 1.1D-17, 9.8D-32, 5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.249328 2 H s 21 -1.249328 3 H s 7 -0.597453 1 O px 4 -0.398069 1 O px 15 0.141866 2 H s 20 -0.141866 3 H s Vector 8 Occ=0.000000D+00 E= 5.023192D-01 Symmetry=b1 MO Center= -1.1D-14, -3.1D-17, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.940208 2 H s 21 0.940208 3 H s 15 0.933664 2 H s 20 -0.933664 3 H s 4 -0.280793 1 O px 7 -0.279002 1 O px 19 0.122392 2 H pz 24 -0.122392 3 H pz 13 -0.103976 1 O d 1 17 0.052877 2 H px Vector 9 Occ=0.000000D+00 E= 5.667887D-01 Symmetry=a1 MO Center= 1.2D-14, -5.1D-17, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.802219 2 H s 20 0.802219 3 H s 16 -0.639183 2 H s 21 -0.639183 3 H s 6 -0.403750 1 O pz 3 0.376407 1 O s 2 -0.243798 1 O s 17 0.236637 2 H px 22 -0.236637 3 H px 14 0.092684 1 O d 2 Vector 10 Occ=0.000000D+00 E= 8.577520D-01 Symmetry=a1 MO Center= -2.4D-15, -3.6D-16, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.222489 1 O pz 6 -0.735872 1 O pz 3 0.573700 1 O s 15 -0.543086 2 H s 20 -0.543086 3 H s 19 0.246216 2 H pz 24 0.246216 3 H pz 2 0.172609 1 O s 16 -0.066161 2 H s 21 -0.066161 3 H s Vector 11 Occ=0.000000D+00 E= 8.686388D-01 Symmetry=b2 MO Center= -4.3D-16, 3.3D-16, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.991647 1 O py 5 0.964893 1 O py 18 -0.049648 2 H py 23 -0.049648 3 H py Vector 12 Occ=0.000000D+00 E= 9.510136D-01 Symmetry=b1 MO Center= 2.1D-15, -3.5D-17, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.740743 1 O px 16 -0.837684 2 H s 21 0.837684 3 H s 4 -0.761664 1 O px 15 -0.354209 2 H s 20 0.354209 3 H s 17 0.243908 2 H px 22 0.243908 3 H px 19 0.128240 2 H pz 24 -0.128240 3 H pz Vector 13 Occ=0.000000D+00 E= 1.129233D+00 Symmetry=a1 MO Center= -8.0D-16, -1.8D-16, 1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.792367 1 O pz 2 0.499529 1 O s 19 -0.493059 2 H pz 24 -0.493059 3 H pz 3 -0.381132 1 O s 17 0.379175 2 H px 22 -0.379175 3 H px 15 -0.369283 2 H s 20 -0.369283 3 H s 16 0.192388 2 H s Vector 14 Occ=0.000000D+00 E= 1.185047D+00 Symmetry=a2 MO Center= 4.4D-16, 1.1D-16, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.683041 2 H py 23 -0.683041 3 H py 10 0.145469 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.354954D+00 Symmetry=b2 MO Center= 1.5D-15, -3.5D-17, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.752619 2 H py 23 0.752619 3 H py 8 -0.670181 1 O py 11 0.175552 1 O d -1 5 0.037555 1 O py Vector 16 Occ=0.000000D+00 E= 1.533328D+00 Symmetry=a1 MO Center= -5.3D-16, 3.7D-18, 5.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.996857 1 O s 2 -1.631366 1 O s 9 0.996948 1 O pz 15 -0.787594 2 H s 20 -0.787594 3 H s 1 -0.739004 1 O s 16 -0.400899 2 H s 21 -0.400899 3 H s 17 0.327724 2 H px 22 -0.327724 3 H px Vector 17 Occ=0.000000D+00 E= 1.614619D+00 Symmetry=b1 MO Center= 2.3D-15, 1.5D-18, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.882943 1 O px 19 0.716704 2 H pz 24 -0.716704 3 H pz 17 -0.441889 2 H px 22 -0.441889 3 H px 15 -0.358859 2 H s 20 0.358859 3 H s 16 -0.112637 2 H s 21 0.112637 3 H s 13 0.037689 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.007772D+00 Symmetry=b1 MO Center= -2.8D-17, -8.8D-18, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.750356 2 H px 22 0.750356 3 H px 4 0.735987 1 O px 19 0.523375 2 H pz 24 -0.523375 3 H pz 16 -0.396322 2 H s 21 0.396322 3 H s 15 -0.227157 2 H s 20 0.227157 3 H s 7 0.158928 1 O px Vector 19 Occ=0.000000D+00 E= 2.051427D+00 Symmetry=a1 MO Center= 1.1D-15, 5.4D-17, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.924747 1 O s 17 0.732040 2 H px 22 -0.732040 3 H px 6 0.630540 1 O pz 2 0.601327 1 O s 19 0.576063 2 H pz 24 0.576063 3 H pz 15 -0.454156 2 H s 20 -0.454156 3 H s 9 0.231093 1 O pz Vector 20 Occ=0.000000D+00 E= 2.834188D+00 Symmetry=b2 MO Center= 1.5D-14, 4.7D-17, -7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039138 1 O d -1 18 -0.402021 2 H py 23 -0.402021 3 H py 8 0.316781 1 O py Vector 21 Occ=0.000000D+00 E= 2.850662D+00 Symmetry=a2 MO Center= -1.7D-14, 3.5D-17, -8.1D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.055731 1 O d -2 18 -0.364249 2 H py 23 0.364249 3 H py Vector 22 Occ=0.000000D+00 E= 3.027334D+00 Symmetry=a1 MO Center= -1.3D-15, 8.4D-19, -7.2D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.044796 1 O d 0 9 0.436959 1 O pz 19 -0.353998 2 H pz 24 -0.353998 3 H pz 14 -0.333345 1 O d 2 3 0.308900 1 O s 17 0.286442 2 H px 22 -0.286442 3 H px 15 -0.178617 2 H s 20 -0.178617 3 H s Vector 23 Occ=0.000000D+00 E= 3.344589D+00 Symmetry=a1 MO Center= 6.2D-15, 5.4D-17, -4.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.325294 1 O s 15 -1.217886 2 H s 20 -1.217886 3 H s 14 1.105174 1 O d 2 9 1.024621 1 O pz 17 0.638487 2 H px 22 -0.638487 3 H px 19 0.468016 2 H pz 24 0.468016 3 H pz 6 0.367644 1 O pz Vector 24 Occ=0.000000D+00 E= 3.643318D+00 Symmetry=b1 MO Center= -7.2D-15, -2.3D-18, -1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.324076 1 O d 1 7 -1.139123 1 O px 15 1.031123 2 H s 20 -1.031123 3 H s 17 -0.595133 2 H px 22 -0.595133 3 H px 19 -0.528726 2 H pz 24 0.528726 3 H pz 4 -0.417997 1 O px 16 0.313390 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.15285337 moments of inertia (a.u.) ------------------ 2.432861938143 0.000000000000 0.000000000000 0.000000000000 6.522623662356 0.000000000000 0.000000000000 0.000000000000 4.089761724213 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 0.750303 0.625970 0.625970 -0.501638 2 2 0 0 -3.287275 -3.672641 -3.672641 4.058008 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 -5.220345 -2.610172 -2.610172 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.437720 -3.318713 -3.318713 2.199706 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: 24 number of shells: 12 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 5.0 434 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 -0.283324 0.000000 0.000000 0.002691 2 H 1.424431 0.000000 0.882476 -0.002617 0.000000 -0.001346 3 H -1.424431 0.000000 0.882476 0.002617 0.000000 -0.001346 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.10 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -76.33416719 -1.4D-03 0.00288 0.00237 0.04553 0.07472 12.6 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97404 -0.00288 2 Stretch 1 3 0.97404 -0.00288 3 Bend 2 1 3 101.40404 -0.00060 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-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 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: 24 number of shells: 12 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 5.0 434 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: 13.1 Time prior to 1st pass: 13.1 Grid_pts file = ./H2O.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3341723917 -8.53D+01 4.13D-04 7.99D-05 15.9 d= 0,ls=0.0,diis 2 -76.3341812960 -8.90D-06 1.44D-04 1.87D-05 16.0 d= 0,ls=0.0,diis 3 -76.3341813829 -8.70D-08 7.45D-05 1.82D-05 16.1 d= 0,ls=0.0,diis 4 -76.3341830020 -1.62D-06 5.38D-06 7.82D-08 16.1 d= 0,ls=0.0,diis 5 -76.3341830093 -7.30D-09 3.07D-07 2.64D-10 16.2 Total DFT energy = -76.334183009285 One electron energy = -122.830212249471 Coulomb energy = 46.752624912217 Exchange-Corr. energy = -9.260719255605 Nuclear repulsion energy = 9.004123583574 Numeric. integr. density = 9.999999992147 Total iterative time = 3.1s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874342D+01 Symmetry=a1 MO Center= -8.7D-19, 7.0D-22, -1.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003540 1 O s Vector 2 Occ=2.000000D+00 E=-8.969043D-01 Symmetry=a1 MO Center= 1.7D-16, -3.3D-16, 6.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.440201 1 O s 3 0.355855 1 O s 15 0.202315 2 H s 20 0.202315 3 H s 6 0.123884 1 O pz 17 -0.036048 2 H px 22 0.036048 3 H px Vector 3 Occ=2.000000D+00 E=-4.459871D-01 Symmetry=b1 MO Center= -2.0D-16, 6.2D-32, 9.0D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.504234 1 O px 15 0.327302 2 H s 20 -0.327302 3 H s 7 0.202643 1 O px 16 0.117204 2 H s 21 -0.117204 3 H s 19 -0.028205 2 H pz 24 0.028205 3 H pz Vector 4 Occ=2.000000D+00 E=-3.087790D-01 Symmetry=a1 MO Center= -1.5D-16, -5.5D-16, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.537835 1 O pz 3 -0.392688 1 O s 9 0.343069 1 O pz 15 0.206461 2 H s 20 0.206461 3 H s 2 -0.173924 1 O s 16 0.054656 2 H s 21 0.054656 3 H s Vector 5 Occ=2.000000D+00 E=-2.241639D-01 Symmetry=b2 MO Center= 3.9D-17, 8.3D-16, -1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.634774 1 O py 8 0.490434 1 O py 18 0.033906 2 H py 23 0.033906 3 H py Vector 6 Occ=0.000000D+00 E= 2.823607D-02 Symmetry=a1 MO Center= 4.2D-15, 2.8D-17, 5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.851880 1 O s 16 -0.736404 2 H s 21 -0.736404 3 H s 9 0.318236 1 O pz 6 0.274222 1 O pz 2 0.142102 1 O s 15 -0.129572 2 H s 20 -0.129572 3 H s Vector 7 Occ=0.000000D+00 E= 1.030763D-01 Symmetry=b1 MO Center= -4.4D-15, 4.7D-17, 5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.238670 2 H s 21 -1.238670 3 H s 7 -0.597238 1 O px 4 -0.399712 1 O px 15 0.143748 2 H s 20 -0.143748 3 H s Vector 8 Occ=0.000000D+00 E= 5.007509D-01 Symmetry=b1 MO Center= 6.3D-15, -7.1D-17, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.944666 2 H s 21 0.944666 3 H s 15 0.932588 2 H s 20 -0.932588 3 H s 4 -0.281669 1 O px 7 -0.271543 1 O px 19 0.121707 2 H pz 24 -0.121707 3 H pz 13 -0.103413 1 O d 1 17 0.051681 2 H px Vector 9 Occ=0.000000D+00 E= 5.625430D-01 Symmetry=a1 MO Center= -5.6D-15, -1.4D-16, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.806972 2 H s 20 0.806972 3 H s 16 -0.642121 2 H s 21 -0.642121 3 H s 6 -0.399537 1 O pz 3 0.373416 1 O s 2 -0.243169 1 O s 17 0.233499 2 H px 22 -0.233499 3 H px 14 0.092186 1 O d 2 Vector 10 Occ=0.000000D+00 E= 8.572186D-01 Symmetry=a1 MO Center= -2.8D-17, -3.9D-17, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.216922 1 O pz 6 -0.739198 1 O pz 3 0.567006 1 O s 15 -0.533476 2 H s 20 -0.533476 3 H s 19 0.247769 2 H pz 24 0.247769 3 H pz 2 0.169594 1 O s 16 -0.068196 2 H s 21 -0.068196 3 H s Vector 11 Occ=0.000000D+00 E= 8.684534D-01 Symmetry=b2 MO Center= -4.7D-17, 6.4D-17, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.989121 1 O py 5 0.964552 1 O py 18 -0.052646 2 H py 23 -0.052646 3 H py Vector 12 Occ=0.000000D+00 E= 9.506931D-01 Symmetry=b1 MO Center= -1.3D-15, -1.1D-16, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.737102 1 O px 16 -0.829287 2 H s 21 0.829287 3 H s 4 -0.762145 1 O px 15 -0.353513 2 H s 20 0.353513 3 H s 17 0.246008 2 H px 22 0.246008 3 H px 19 0.124755 2 H pz 24 -0.124755 3 H pz Vector 13 Occ=0.000000D+00 E= 1.132563D+00 Symmetry=a1 MO Center= -1.1D-15, 1.8D-16, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.788172 1 O pz 2 0.507862 1 O s 19 -0.493162 2 H pz 24 -0.493162 3 H pz 3 -0.396406 1 O s 17 0.377849 2 H px 22 -0.377849 3 H px 15 -0.364547 2 H s 20 -0.364547 3 H s 16 0.193766 2 H s Vector 14 Occ=0.000000D+00 E= 1.183214D+00 Symmetry=a2 MO Center= -1.5D-15, 7.8D-17, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.682505 2 H py 23 -0.682505 3 H py 10 0.145799 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.356156D+00 Symmetry=b2 MO Center= 2.3D-15, 6.4D-18, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.752155 2 H py 23 0.752155 3 H py 8 -0.671597 1 O py 11 0.175865 1 O d -1 5 0.044022 1 O py Vector 16 Occ=0.000000D+00 E= 1.534611D+00 Symmetry=a1 MO Center= 9.8D-16, -1.2D-16, 5.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.978621 1 O s 2 -1.633940 1 O s 9 0.995050 1 O pz 15 -0.779556 2 H s 20 -0.779556 3 H s 1 -0.739874 1 O s 16 -0.398180 2 H s 21 -0.398180 3 H s 17 0.327664 2 H px 22 -0.327664 3 H px Vector 17 Occ=0.000000D+00 E= 1.608849D+00 Symmetry=b1 MO Center= 2.7D-15, 1.7D-17, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.887014 1 O px 19 0.714540 2 H pz 24 -0.714540 3 H pz 17 -0.439315 2 H px 22 -0.439315 3 H px 15 -0.360368 2 H s 20 0.360368 3 H s 16 -0.112348 2 H s 21 0.112348 3 H s 13 0.037151 1 O d 1 Vector 18 Occ=0.000000D+00 E= 1.999532D+00 Symmetry=b1 MO Center= -2.0D-14, -4.2D-17, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.745734 2 H px 22 0.745734 3 H px 4 0.731912 1 O px 19 0.523951 2 H pz 24 -0.523951 3 H pz 16 -0.396828 2 H s 21 0.396828 3 H s 15 -0.222055 2 H s 20 0.222055 3 H s 7 0.164482 1 O px Vector 19 Occ=0.000000D+00 E= 2.041914D+00 Symmetry=a1 MO Center= 2.1D-14, 9.8D-18, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.939260 1 O s 17 0.734769 2 H px 22 -0.734769 3 H px 6 0.624679 1 O pz 2 0.580895 1 O s 19 0.572251 2 H pz 24 0.572251 3 H pz 15 -0.452625 2 H s 20 -0.452625 3 H s 9 0.237391 1 O pz Vector 20 Occ=0.000000D+00 E= 2.829179D+00 Symmetry=b2 MO Center= 2.2D-14, -1.1D-18, -7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037586 1 O d -1 18 -0.398260 2 H py 23 -0.398260 3 H py 8 0.313281 1 O py 5 -0.025028 1 O py Vector 21 Occ=0.000000D+00 E= 2.847817D+00 Symmetry=a2 MO Center= -2.3D-14, 8.4D-17, -8.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.054553 1 O d -2 18 -0.361850 2 H py 23 0.361850 3 H py Vector 22 Occ=0.000000D+00 E= 3.021691D+00 Symmetry=a1 MO Center= -1.3D-15, 1.7D-18, -7.2D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.045054 1 O d 0 9 0.439614 1 O pz 19 -0.349340 2 H pz 24 -0.349340 3 H pz 14 -0.322606 1 O d 2 3 0.319793 1 O s 17 0.289423 2 H px 22 -0.289423 3 H px 15 -0.183679 2 H s 20 -0.183679 3 H s Vector 23 Occ=0.000000D+00 E= 3.342362D+00 Symmetry=a1 MO Center= 4.9D-15, 6.9D-17, -4.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.308383 1 O s 15 -1.202203 2 H s 20 -1.202203 3 H s 14 1.108166 1 O d 2 9 1.014139 1 O pz 17 0.637325 2 H px 22 -0.637325 3 H px 19 0.466855 2 H pz 24 0.466855 3 H pz 6 0.360065 1 O pz Vector 24 Occ=0.000000D+00 E= 3.637379D+00 Symmetry=b1 MO Center= -6.5D-15, -2.1D-18, -1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.321172 1 O d 1 7 -1.135609 1 O px 15 1.017795 2 H s 20 -1.017795 3 H s 17 -0.592748 2 H px 22 -0.592748 3 H px 19 -0.524444 2 H pz 24 0.524444 3 H pz 4 -0.409494 1 O px 16 0.311942 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.15364728 moments of inertia (a.u.) ------------------ 2.438838622341 0.000000000000 0.000000000000 0.000000000000 6.580598885001 0.000000000000 0.000000000000 0.000000000000 4.141760262660 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 0.749347 0.628832 0.628832 -0.508316 2 2 0 0 -3.274357 -3.691980 -3.691980 4.109603 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 -5.227331 -2.613666 -2.613666 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.444993 -3.325358 -3.325358 2.205722 Line search: step= 1.00 grad=-5.1D-05 hess= 3.5D-05 energy= -76.334183 mode=downhill new step= 0.72 predicted energy= -76.334186 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 -0.15029546 2 H 1.0000 0.75723536 0.00000000 0.46716963 3 H 1.0000 -0.75723536 0.00000000 0.46716963 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0149383233 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.5064926765 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-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 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: 24 number of shells: 12 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 5.0 434 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: 16.9 Time prior to 1st pass: 16.9 Grid_pts file = ./H2O.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3341848416 -8.53D+01 1.14D-04 6.03D-06 19.6 d= 0,ls=0.0,diis 2 -76.3341855117 -6.70D-07 3.98D-05 1.43D-06 19.7 d= 0,ls=0.0,diis 3 -76.3341855202 -8.55D-09 2.05D-05 1.37D-06 19.8 d= 0,ls=0.0,diis 4 -76.3341856424 -1.22D-07 1.49D-06 6.00D-09 19.9 Total DFT energy = -76.334185642425 One electron energy = -122.849387018655 Coulomb energy = 46.762041462335 Exchange-Corr. energy = -9.261778409436 Nuclear repulsion energy = 9.014938323331 Numeric. integr. density = 9.999999959596 Total iterative time = 3.0s 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=-1.874328D+01 Symmetry=a1 MO Center= 3.4D-19, 7.0D-22, -1.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003543 1 O s Vector 2 Occ=2.000000D+00 E=-8.974207D-01 Symmetry=a1 MO Center= -2.2D-16, -8.1D-17, 6.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.440045 1 O s 3 0.354968 1 O s 15 0.202833 2 H s 20 0.202833 3 H s 6 0.124124 1 O pz 17 -0.036101 2 H px 22 0.036101 3 H px Vector 3 Occ=2.000000D+00 E=-4.462057D-01 Symmetry=b1 MO Center= -4.1D-16, 7.4D-17, 9.0D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.504409 1 O px 15 0.327435 2 H s 20 -0.327435 3 H s 7 0.202500 1 O px 16 0.117112 2 H s 21 -0.117112 3 H s 19 -0.028223 2 H pz 24 0.028223 3 H pz Vector 4 Occ=2.000000D+00 E=-3.089779D-01 Symmetry=a1 MO Center= -3.3D-16, 2.7D-16, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.537841 1 O pz 3 -0.393118 1 O s 9 0.342840 1 O pz 15 0.206476 2 H s 20 0.206476 3 H s 2 -0.174101 1 O s 16 0.054360 2 H s 21 0.054360 3 H s Vector 5 Occ=2.000000D+00 E=-2.242662D-01 Symmetry=b2 MO Center= -7.9D-17, -9.6D-16, -1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.634745 1 O py 8 0.490369 1 O py 18 0.033948 2 H py 23 0.033948 3 H py Vector 6 Occ=0.000000D+00 E= 2.852629D-02 Symmetry=a1 MO Center= 6.4D-16, 5.2D-16, 5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.852830 1 O s 16 -0.737091 2 H s 21 -0.737091 3 H s 9 0.317857 1 O pz 6 0.273730 1 O pz 2 0.142016 1 O s 15 -0.128870 2 H s 20 -0.128870 3 H s Vector 7 Occ=0.000000D+00 E= 1.034312D-01 Symmetry=b1 MO Center= 8.8D-17, 2.6D-17, 5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.241599 2 H s 21 -1.241599 3 H s 7 -0.597300 1 O px 4 -0.399259 1 O px 15 0.143229 2 H s 20 -0.143229 3 H s Vector 8 Occ=0.000000D+00 E= 5.011808D-01 Symmetry=b1 MO Center= -1.1D-14, -2.5D-17, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.943448 2 H s 21 0.943448 3 H s 15 0.932883 2 H s 20 -0.932883 3 H s 4 -0.281431 1 O px 7 -0.273592 1 O px 19 0.121897 2 H pz 24 -0.121897 3 H pz 13 -0.103569 1 O d 1 17 0.052008 2 H px Vector 9 Occ=0.000000D+00 E= 5.637089D-01 Symmetry=a1 MO Center= 1.2D-14, 1.1D-16, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.805684 2 H s 20 0.805684 3 H s 16 -0.641308 2 H s 21 -0.641308 3 H s 6 -0.400690 1 O pz 3 0.374217 1 O s 2 -0.243352 1 O s 17 0.234366 2 H px 22 -0.234366 3 H px 14 0.092325 1 O d 2 Vector 10 Occ=0.000000D+00 E= 8.573639D-01 Symmetry=a1 MO Center= -5.5D-16, -8.4D-18, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.218452 1 O pz 6 -0.738292 1 O pz 3 0.568863 1 O s 15 -0.536107 2 H s 20 -0.536107 3 H s 19 0.247351 2 H pz 24 0.247351 3 H pz 2 0.170412 1 O s 16 -0.067648 2 H s 21 -0.067648 3 H s Vector 11 Occ=0.000000D+00 E= 8.685062D-01 Symmetry=b2 MO Center= -5.9D-17, 3.4D-16, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.989813 1 O py 5 0.964649 1 O py 18 -0.051824 2 H py 23 -0.051824 3 H py Vector 12 Occ=0.000000D+00 E= 9.507816D-01 Symmetry=b1 MO Center= -3.8D-17, -2.8D-31, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.738115 1 O px 16 -0.831594 2 H s 21 0.831594 3 H s 4 -0.762015 1 O px 15 -0.353709 2 H s 20 0.353709 3 H s 17 0.245428 2 H px 22 0.245428 3 H px 19 0.125720 2 H pz 24 -0.125720 3 H pz Vector 13 Occ=0.000000D+00 E= 1.131645D+00 Symmetry=a1 MO Center= -8.0D-16, -8.3D-18, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.789358 1 O pz 2 0.505557 1 O s 19 -0.493127 2 H pz 24 -0.493127 3 H pz 3 -0.392160 1 O s 17 0.378228 2 H px 22 -0.378228 3 H px 15 -0.365874 2 H s 20 -0.365874 3 H s 16 0.193385 2 H s Vector 14 Occ=0.000000D+00 E= 1.183716D+00 Symmetry=a2 MO Center= -8.4D-15, -1.6D-16, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.682650 2 H py 23 -0.682650 3 H py 10 0.145708 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.355826D+00 Symmetry=b2 MO Center= 9.4D-15, 1.1D-17, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.752283 2 H py 23 0.752283 3 H py 8 -0.671213 1 O py 11 0.175783 1 O d -1 5 0.042248 1 O py Vector 16 Occ=0.000000D+00 E= 1.534258D+00 Symmetry=a1 MO Center= 6.9D-16, -2.8D-16, 5.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.983702 1 O s 2 -1.633243 1 O s 9 0.995588 1 O pz 15 -0.781788 2 H s 20 -0.781788 3 H s 1 -0.739643 1 O s 16 -0.398939 2 H s 21 -0.398939 3 H s 17 0.327710 2 H px 22 -0.327710 3 H px Vector 17 Occ=0.000000D+00 E= 1.610434D+00 Symmetry=b1 MO Center= 8.3D-16, 5.0D-17, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.885888 1 O px 19 0.715139 2 H pz 24 -0.715139 3 H pz 17 -0.440016 2 H px 22 -0.440016 3 H px 15 -0.359958 2 H s 20 0.359958 3 H s 16 -0.112428 2 H s 21 0.112428 3 H s 13 0.037299 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.001800D+00 Symmetry=b1 MO Center= -1.4D-14, -1.4D-17, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.747005 2 H px 22 0.747005 3 H px 4 0.733044 1 O px 19 0.523787 2 H pz 24 -0.523787 3 H pz 16 -0.396690 2 H s 21 0.396690 3 H s 15 -0.223447 2 H s 20 0.223447 3 H s 7 0.162944 1 O px Vector 19 Occ=0.000000D+00 E= 2.044522D+00 Symmetry=a1 MO Center= 1.5D-14, 1.4D-17, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.935215 1 O s 17 0.734009 2 H px 22 -0.734009 3 H px 6 0.626306 1 O pz 2 0.586560 1 O s 19 0.573312 2 H pz 24 0.573312 3 H pz 15 -0.453040 2 H s 20 -0.453040 3 H s 9 0.235636 1 O pz Vector 20 Occ=0.000000D+00 E= 2.830557D+00 Symmetry=b2 MO Center= 2.3D-14, 1.9D-17, -7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.038010 1 O d -1 18 -0.399297 2 H py 23 -0.399297 3 H py 8 0.314245 1 O py Vector 21 Occ=0.000000D+00 E= 2.848601D+00 Symmetry=a2 MO Center= -2.4D-14, 5.0D-17, -8.1D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.054877 1 O d -2 18 -0.362509 2 H py 23 0.362509 3 H py Vector 22 Occ=0.000000D+00 E= 3.023256D+00 Symmetry=a1 MO Center= 8.3D-17, 8.3D-18, -7.2D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.044994 1 O d 0 9 0.438909 1 O pz 19 -0.350615 2 H pz 24 -0.350615 3 H pz 14 -0.325562 1 O d 2 3 0.316841 1 O s 17 0.288615 2 H px 22 -0.288615 3 H px 15 -0.182320 2 H s 20 -0.182320 3 H s Vector 23 Occ=0.000000D+00 E= 3.342973D+00 Symmetry=a1 MO Center= 6.4D-15, 4.6D-17, -4.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.313047 1 O s 15 -1.206521 2 H s 20 -1.206521 3 H s 14 1.107359 1 O d 2 9 1.017029 1 O pz 17 0.637649 2 H px 22 -0.637649 3 H px 19 0.467180 2 H pz 24 0.467180 3 H pz 6 0.362148 1 O pz Vector 24 Occ=0.000000D+00 E= 3.639016D+00 Symmetry=b1 MO Center= -7.4D-15, -2.2D-18, -1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.321975 1 O d 1 7 -1.136576 1 O px 15 1.021447 2 H s 20 -1.021447 3 H s 17 -0.593399 2 H px 22 -0.593399 3 H px 19 -0.525621 2 H pz 24 0.525621 3 H pz 4 -0.411830 1 O px 16 0.312339 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.15343047 moments of inertia (a.u.) ------------------ 2.437205731413 0.000000000000 0.000000000000 0.000000000000 6.564586743142 0.000000000000 0.000000000000 0.000000000000 4.127381011729 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 0.749610 0.628052 0.628052 -0.506493 2 2 0 0 -3.277934 -3.686635 -3.686635 4.095335 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 -5.225407 -2.612704 -2.612704 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.442992 -3.323535 -3.323535 2.204078 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: 24 number of shells: 12 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 5.0 434 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 -0.284017 0.000000 0.000000 -0.000182 2 H 1.430967 0.000000 0.882823 -0.000017 0.000000 0.000091 3 H -1.430967 0.000000 0.882823 0.000017 0.000000 0.000091 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.10 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -76.33418564 -1.8D-05 0.00008 0.00006 0.00310 0.00654 20.3 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 0.97707 0.00004 2 Stretch 1 3 0.97707 0.00004 3 Bend 2 1 3 101.61100 -0.00008 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-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 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: 24 number of shells: 12 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 5.0 434 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: 20.8 Time prior to 1st pass: 20.8 Grid_pts file = ./H2O.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3341856558 -8.53D+01 3.84D-05 3.69D-07 23.4 d= 0,ls=0.0,diis 2 -76.3341857179 -6.21D-08 8.52D-06 4.93D-08 23.5 Total DFT energy = -76.334185717914 One electron energy = -122.851225933084 Coulomb energy = 46.763318098798 Exchange-Corr. energy = -9.261914411574 Nuclear repulsion energy = 9.015636527946 Numeric. integr. density = 9.999999973247 Total iterative time = 2.8s 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=-1.874316D+01 Symmetry=a1 MO Center= 3.6D-18, 7.0D-22, -1.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003544 1 O s Vector 2 Occ=2.000000D+00 E=-8.973795D-01 Symmetry=a1 MO Center= 7.0D-16, 4.3D-17, 6.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.440034 1 O s 3 0.354957 1 O s 15 0.202839 2 H s 20 0.202839 3 H s 6 0.124073 1 O pz 17 -0.036119 2 H px 22 0.036119 3 H px Vector 3 Occ=2.000000D+00 E=-4.463186D-01 Symmetry=b1 MO Center= -6.3D-16, 6.3D-18, 9.1D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.504360 1 O px 15 0.327504 2 H s 20 -0.327504 3 H s 7 0.202366 1 O px 16 0.117048 2 H s 21 -0.117048 3 H s 19 -0.028217 2 H pz 24 0.028217 3 H pz Vector 4 Occ=2.000000D+00 E=-3.088306D-01 Symmetry=a1 MO Center= -7.0D-16, -1.5D-16, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.537918 1 O pz 3 -0.392978 1 O s 9 0.343017 1 O pz 15 0.206370 2 H s 20 0.206370 3 H s 2 -0.174026 1 O s 16 0.054350 2 H s 21 0.054350 3 H s Vector 5 Occ=2.000000D+00 E=-2.242251D-01 Symmetry=b2 MO Center= -2.3D-16, -7.3D-17, -1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.634721 1 O py 8 0.490393 1 O py 18 0.033946 2 H py 23 0.033946 3 H py Vector 6 Occ=0.000000D+00 E= 2.857021D-02 Symmetry=a1 MO Center= 6.3D-15, -7.1D-17, 5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.853094 1 O s 16 -0.737191 2 H s 21 -0.737191 3 H s 9 0.317729 1 O pz 6 0.273590 1 O pz 2 0.142049 1 O s 15 -0.128924 2 H s 20 -0.128924 3 H s Vector 7 Occ=0.000000D+00 E= 1.034749D-01 Symmetry=b1 MO Center= -6.1D-15, -7.7D-31, 5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.241621 2 H s 21 -1.241621 3 H s 7 -0.597362 1 O px 4 -0.399195 1 O px 15 0.143035 2 H s 20 -0.143035 3 H s Vector 8 Occ=0.000000D+00 E= 5.013824D-01 Symmetry=b1 MO Center= -9.0D-15, 3.0D-17, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.942924 2 H s 21 0.942924 3 H s 15 0.932894 2 H s 20 -0.932894 3 H s 4 -0.281687 1 O px 7 -0.273745 1 O px 19 0.122060 2 H pz 24 -0.122060 3 H pz 13 -0.103586 1 O d 1 17 0.052033 2 H px Vector 9 Occ=0.000000D+00 E= 5.635930D-01 Symmetry=a1 MO Center= 8.4D-15, 1.5D-16, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.805988 2 H s 20 0.805988 3 H s 16 -0.641182 2 H s 21 -0.641182 3 H s 6 -0.400132 1 O pz 3 0.373436 1 O s 2 -0.243213 1 O s 17 0.234423 2 H px 22 -0.234423 3 H px 14 0.092380 1 O d 2 Vector 10 Occ=0.000000D+00 E= 8.572908D-01 Symmetry=a1 MO Center= -9.7D-17, -3.3D-17, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.218444 1 O pz 6 -0.738712 1 O pz 3 0.569682 1 O s 15 -0.535571 2 H s 20 -0.535571 3 H s 19 0.247232 2 H pz 24 0.247232 3 H pz 2 0.169840 1 O s 16 -0.068088 2 H s 21 -0.068088 3 H s Vector 11 Occ=0.000000D+00 E= 8.685514D-01 Symmetry=b2 MO Center= -3.5D-17, -6.0D-17, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.989895 1 O py 5 0.964674 1 O py 18 -0.051716 2 H py 23 -0.051716 3 H py Vector 12 Occ=0.000000D+00 E= 9.507611D-01 Symmetry=b1 MO Center= 1.0D-16, 2.8D-17, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.738460 1 O px 16 -0.831521 2 H s 21 0.831521 3 H s 4 -0.761773 1 O px 15 -0.354045 2 H s 20 0.354045 3 H s 17 0.245718 2 H px 22 0.245718 3 H px 19 0.125460 2 H pz 24 -0.125460 3 H pz Vector 13 Occ=0.000000D+00 E= 1.132191D+00 Symmetry=a1 MO Center= -4.4D-16, -7.8D-20, 1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.788321 1 O pz 2 0.506911 1 O s 19 -0.493707 2 H pz 24 -0.493707 3 H pz 3 -0.395335 1 O s 17 0.377482 2 H px 22 -0.377482 3 H px 15 -0.365079 2 H s 20 -0.365079 3 H s 16 0.193914 2 H s Vector 14 Occ=0.000000D+00 E= 1.183549D+00 Symmetry=a2 MO Center= -1.3D-15, -1.9D-16, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.682604 2 H py 23 -0.682604 3 H py 10 0.145677 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.356166D+00 Symmetry=b2 MO Center= 2.6D-15, -4.7D-18, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.752394 2 H py 23 0.752394 3 H py 8 -0.671189 1 O py 11 0.175781 1 O d -1 5 0.042061 1 O py Vector 16 Occ=0.000000D+00 E= 1.534386D+00 Symmetry=a1 MO Center= -4.7D-16, 2.4D-17, 5.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.983339 1 O s 2 -1.632828 1 O s 9 0.995529 1 O pz 15 -0.781745 2 H s 20 -0.781745 3 H s 1 -0.739462 1 O s 16 -0.398940 2 H s 21 -0.398940 3 H s 17 0.328186 2 H px 22 -0.328186 3 H px Vector 17 Occ=0.000000D+00 E= 1.610207D+00 Symmetry=b1 MO Center= 2.0D-15, 1.0D-16, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.886967 1 O px 19 0.714802 2 H pz 24 -0.714802 3 H pz 17 -0.440208 2 H px 22 -0.440208 3 H px 15 -0.360565 2 H s 20 0.360565 3 H s 16 -0.112417 2 H s 21 0.112417 3 H s 13 0.037216 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.002065D+00 Symmetry=b1 MO Center= -1.1D-14, -5.0D-17, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.746645 2 H px 22 0.746645 3 H px 4 0.733492 1 O px 19 0.524371 2 H pz 24 -0.524371 3 H pz 16 -0.396642 2 H s 21 0.396642 3 H s 15 -0.223927 2 H s 20 0.223927 3 H s 7 0.163923 1 O px Vector 19 Occ=0.000000D+00 E= 2.044656D+00 Symmetry=a1 MO Center= 1.3D-14, 1.5D-17, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.935234 1 O s 17 0.734574 2 H px 22 -0.734574 3 H px 6 0.626023 1 O pz 2 0.586940 1 O s 19 0.572694 2 H pz 24 0.572694 3 H pz 15 -0.453296 2 H s 20 -0.453296 3 H s 9 0.235748 1 O pz Vector 20 Occ=0.000000D+00 E= 2.830392D+00 Symmetry=b2 MO Center= 2.2D-14, 1.1D-16, -7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037971 1 O d -1 18 -0.399247 2 H py 23 -0.399247 3 H py 8 0.314218 1 O py Vector 21 Occ=0.000000D+00 E= 2.848923D+00 Symmetry=a2 MO Center= -2.3D-14, 7.4D-17, -8.1D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.054964 1 O d -2 18 -0.362634 2 H py 23 0.362634 3 H py Vector 22 Occ=0.000000D+00 E= 3.023374D+00 Symmetry=a1 MO Center= -1.4D-15, 7.7D-19, -7.2D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.045714 1 O d 0 9 0.440734 1 O pz 19 -0.350110 2 H pz 24 -0.350110 3 H pz 14 -0.322962 1 O d 2 3 0.320848 1 O s 17 0.289707 2 H px 22 -0.289707 3 H px 15 -0.184249 2 H s 20 -0.184249 3 H s Vector 23 Occ=0.000000D+00 E= 3.343350D+00 Symmetry=a1 MO Center= 4.6D-15, 5.6D-17, -4.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.312646 1 O s 15 -1.206361 2 H s 20 -1.206361 3 H s 14 1.108400 1 O d 2 9 1.015607 1 O pz 17 0.637647 2 H px 22 -0.637647 3 H px 19 0.467603 2 H pz 24 0.467603 3 H pz 6 0.362301 1 O pz Vector 24 Occ=0.000000D+00 E= 3.638855D+00 Symmetry=b1 MO Center= -6.5D-15, -2.2D-18, -1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.321903 1 O d 1 7 -1.137198 1 O px 15 1.021815 2 H s 20 -1.021815 3 H s 17 -0.593690 2 H px 22 -0.593690 3 H px 19 -0.525126 2 H pz 24 0.525126 3 H pz 4 -0.412083 1 O px 16 0.312341 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.15294599 moments of inertia (a.u.) ------------------ 2.433558774588 0.000000000000 0.000000000000 0.000000000000 6.563750563912 0.000000000000 0.000000000000 0.000000000000 4.130191789325 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 0.749204 0.625811 0.625811 -0.502417 2 2 0 0 -3.276437 -3.687280 -3.687280 4.098124 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 -5.225440 -2.612720 -2.612720 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.443651 -3.322029 -3.322029 2.200407 Line search: step= 1.00 grad=-1.8D-07 hess= 1.0D-07 energy= -76.334186 mode=accept new step= 1.00 predicted energy= -76.334186 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 -0.14998736 2 H 1.0000 0.75749315 0.00000000 0.46701558 3 H 1.0000 -0.75749315 0.00000000 0.46701558 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0156365279 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.5024171003 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-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 The DFT is already converged Total DFT energy = -76.334185717914 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: 24 number of shells: 12 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 5.0 434 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 -0.283435 0.000000 0.000000 0.000003 2 H 1.431454 0.000000 0.882531 0.000013 0.000000 -0.000001 3 H -1.431454 0.000000 0.882531 -0.000013 0.000000 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.09 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.33418572 -7.5D-08 0.00001 0.00001 0.00033 0.00058 24.4 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 0.97698 0.00001 2 Stretch 1 3 0.97698 0.00001 3 Bend 2 1 3 101.67212 0.00001 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.33418572 -7.5D-08 0.00001 0.00001 0.00033 0.00058 24.4 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 0.97698 0.00001 2 Stretch 1 3 0.97698 0.00001 3 Bend 2 1 3 101.67212 0.00001 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 -0.14998736 2 H 1.0000 0.75749315 0.00000000 0.46701558 3 H 1.0000 -0.75749315 0.00000000 0.46701558 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0156365279 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.5024171003 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 0.97698 0.00698 2 Stretch 1 3 0.97698 0.00698 3 Bend 2 1 3 101.67212 -7.79888 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.84622 | 0.97698 3 H | 1 O | 1.84622 | 0.97698 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 101.67 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Task times cpu: 3.2s wall: 24.1s NWChem Input Module ------------------- NWChem Property Module ---------------------- NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p 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: 24 number of shells: 12 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 5.0 434 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: 24.8 Time prior to 1st pass: 24.8 Grid_pts file = ./H2O.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 23 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 25.93 25929960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3341857154 -8.53D+01 1.31D-05 8.01D-08 27.6 d= 0,ls=0.0,diis 2 -76.3341857004 1.51D-08 8.41D-06 2.47D-07 27.8 Total DFT energy = -76.334185700365 One electron energy = -122.851803183596 Coulomb energy = 46.763970563333 Exchange-Corr. energy = -9.261989608049 Nuclear repulsion energy = 9.015636527946 Numeric. integr. density = 9.999999974366 Total iterative time = 3.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.874324D+01 MO Center= 7.4D-18, 2.0D-19, -1.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003543 1 O s Vector 2 Occ=2.000000D+00 E=-8.974086D-01 MO Center= -4.6D-14, -9.8D-17, 6.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.440047 1 O s 3 0.354957 1 O s 15 0.202833 2 H s 20 0.202833 3 H s 6 0.124075 1 O pz 17 -0.036119 2 H px 22 0.036119 3 H px Vector 3 Occ=2.000000D+00 E=-4.463411D-01 MO Center= -6.1D-14, 1.1D-16, 9.1D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.504379 1 O px 15 0.327495 2 H s 20 -0.327495 3 H s 7 0.202369 1 O px 16 0.117033 2 H s 21 -0.117033 3 H s 19 -0.028218 2 H pz 24 0.028218 3 H pz Vector 4 Occ=2.000000D+00 E=-3.088571D-01 MO Center= -5.6D-15, 9.5D-16, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.537937 1 O pz 3 -0.392959 1 O s 9 0.343010 1 O pz 15 0.206365 2 H s 20 0.206365 3 H s 2 -0.174025 1 O s 16 0.054342 2 H s 21 0.054342 3 H s Vector 5 Occ=2.000000D+00 E=-2.242557D-01 MO Center= 3.1D-15, -9.3D-16, -1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.634737 1 O py 8 0.490377 1 O py 18 0.033945 2 H py 23 0.033945 3 H py Vector 6 Occ=0.000000D+00 E= 2.856251D-02 MO Center= 1.6D-13, 4.9D-16, 5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.853083 1 O s 16 -0.737183 2 H s 21 -0.737183 3 H s 9 0.317716 1 O pz 6 0.273589 1 O pz 2 0.142058 1 O s 15 -0.128938 2 H s 20 -0.128938 3 H s Vector 7 Occ=0.000000D+00 E= 1.034659D-01 MO Center= -5.1D-14, 2.3D-16, 5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.241601 2 H s 21 -1.241601 3 H s 7 -0.597345 1 O px 4 -0.399198 1 O px 15 0.143055 2 H s 20 -0.143055 3 H s Vector 8 Occ=0.000000D+00 E= 5.013745D-01 MO Center= -3.3D-12, -4.5D-16, 2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.942947 2 H s 21 0.942947 3 H s 15 0.932892 2 H s 20 -0.932892 3 H s 4 -0.281686 1 O px 7 -0.273723 1 O px 19 0.122057 2 H pz 24 -0.122057 3 H pz 13 -0.103588 1 O d 1 17 0.052032 2 H px Vector 9 Occ=0.000000D+00 E= 5.635829D-01 MO Center= 3.4D-12, 9.7D-17, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.805981 2 H s 20 0.805981 3 H s 16 -0.641191 2 H s 21 -0.641191 3 H s 6 -0.400141 1 O pz 3 0.373452 1 O s 2 -0.243212 1 O s 17 0.234418 2 H px 22 -0.234418 3 H px 14 0.092381 1 O d 2 Vector 10 Occ=0.000000D+00 E= 8.572722D-01 MO Center= 4.0D-14, 1.7D-15, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.218450 1 O pz 6 -0.738702 1 O pz 3 0.569649 1 O s 15 -0.535582 2 H s 20 -0.535582 3 H s 19 0.247222 2 H pz 24 0.247222 3 H pz 2 0.169854 1 O s 16 -0.068074 2 H s 21 -0.068074 3 H s Vector 11 Occ=0.000000D+00 E= 8.685259D-01 MO Center= 1.1D-14, -2.6D-15, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.989905 1 O py 5 0.964663 1 O py 18 -0.051715 2 H py 23 -0.051715 3 H py Vector 12 Occ=0.000000D+00 E= 9.507431D-01 MO Center= -1.4D-13, 2.6D-15, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.738466 1 O px 16 -0.831523 2 H s 21 0.831523 3 H s 4 -0.761769 1 O px 15 -0.354046 2 H s 20 0.354046 3 H s 17 0.245711 2 H px 22 0.245711 3 H px 19 0.125454 2 H pz 24 -0.125454 3 H pz Vector 13 Occ=0.000000D+00 E= 1.132180D+00 MO Center= 5.9D-14, 4.2D-15, 1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.788296 1 O pz 2 0.506925 1 O s 19 -0.493707 2 H pz 24 -0.493707 3 H pz 3 -0.395374 1 O s 17 0.377478 2 H px 22 -0.377478 3 H px 15 -0.365067 2 H s 20 -0.365067 3 H s 16 0.193921 2 H s Vector 14 Occ=0.000000D+00 E= 1.183541D+00 MO Center= 8.3D-14, -4.7D-15, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.682602 2 H py 23 -0.682602 3 H py 10 0.145682 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.356158D+00 MO Center= -9.5D-14, -5.4D-15, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.752392 2 H py 23 0.752392 3 H py 8 -0.671185 1 O py 11 0.175787 1 O d -1 5 0.042060 1 O py Vector 16 Occ=0.000000D+00 E= 1.534367D+00 MO Center= 2.4D-14, 1.5D-15, 5.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.983332 1 O s 2 -1.632821 1 O s 9 0.995537 1 O pz 15 -0.781746 2 H s 20 -0.781746 3 H s 1 -0.739460 1 O s 16 -0.398939 2 H s 21 -0.398939 3 H s 17 0.328184 2 H px 22 -0.328184 3 H px Vector 17 Occ=0.000000D+00 E= 1.610202D+00 MO Center= -4.0D-14, 1.7D-15, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.886965 1 O px 19 0.714803 2 H pz 24 -0.714803 3 H pz 17 -0.440206 2 H px 22 -0.440206 3 H px 15 -0.360564 2 H s 20 0.360564 3 H s 16 -0.112418 2 H s 21 0.112418 3 H s 13 0.037217 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.002049D+00 MO Center= -1.7D-13, 3.9D-16, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.746646 2 H px 22 0.746646 3 H px 4 0.733481 1 O px 19 0.524369 2 H pz 24 -0.524369 3 H pz 16 -0.396647 2 H s 21 0.396647 3 H s 15 -0.223920 2 H s 20 0.223920 3 H s 7 0.163925 1 O px Vector 19 Occ=0.000000D+00 E= 2.044639D+00 MO Center= 9.2D-14, 3.0D-16, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.935236 1 O s 17 0.734574 2 H px 22 -0.734574 3 H px 6 0.626015 1 O pz 2 0.586932 1 O s 19 0.572694 2 H pz 24 0.572694 3 H pz 15 -0.453290 2 H s 20 -0.453290 3 H s 9 0.235750 1 O pz Vector 20 Occ=0.000000D+00 E= 2.830366D+00 MO Center= 1.7D-14, -1.3D-16, -7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.037970 1 O d -1 18 -0.399251 2 H py 23 -0.399251 3 H py 8 0.314222 1 O py Vector 21 Occ=0.000000D+00 E= 2.848896D+00 MO Center= -1.9D-14, -2.3D-16, -8.1D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.054963 1 O d -2 18 -0.362637 2 H py 23 0.362637 3 H py Vector 22 Occ=0.000000D+00 E= 3.023348D+00 MO Center= -1.5D-15, -1.1D-16, -7.2D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.045713 1 O d 0 9 0.440736 1 O pz 19 -0.350113 2 H pz 24 -0.350113 3 H pz 14 -0.322963 1 O d 2 3 0.320848 1 O s 17 0.289708 2 H px 22 -0.289708 3 H px 15 -0.184250 2 H s 20 -0.184250 3 H s Vector 23 Occ=0.000000D+00 E= 3.343325D+00 MO Center= -6.2D-14, 6.2D-17, -4.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.312660 1 O s 15 -1.206367 2 H s 20 -1.206367 3 H s 14 1.108399 1 O d 2 9 1.015614 1 O pz 17 0.637651 2 H px 22 -0.637651 3 H px 19 0.467605 2 H pz 24 0.467605 3 H pz 6 0.362301 1 O pz Vector 24 Occ=0.000000D+00 E= 3.638829D+00 MO Center= 1.0D-13, 3.8D-17, -1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.321903 1 O d 1 7 -1.137204 1 O px 15 1.021818 2 H s 20 -1.021818 3 H s 17 -0.593693 2 H px 22 -0.593693 3 H px 19 -0.525128 2 H pz 24 0.525128 3 H pz 4 -0.412082 1 O px 16 0.312344 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.15294599 moments of inertia (a.u.) ------------------ 2.433558774588 0.000000000000 0.000000000000 0.000000000000 6.563750563912 0.000000000000 0.000000000000 0.000000000000 4.130191789325 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 0.749307 0.625862 0.625862 -0.502417 2 2 0 0 -3.276125 -3.687124 -3.687124 4.098124 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 -5.225287 -2.612644 -2.612644 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.443445 -3.321926 -3.321926 2.200407 *** 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 = 95 # of vectors = 3 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 max subspace = 30 SCF residual: 4.4248970874699117E-006 Iterative solution of linear equations No. of variables 95 No. of equations 3 Maximum subspace 30 Iterations 50 Convergence 1.0D-04 Start time 28.2 iter nsub residual time ---- ------ -------- --------- 1 3 2.26D+00 28.6 2 6 1.81D+00 29.0 3 9 9.83D-02 29.4 4 12 8.04D-03 29.9 5 15 2.04D-04 30.3 6 18 3.79D-06 30.7 Electric Dipole Response Matrix (nonzero elements): 1 2 3 1 7.5903 0.0000 0.0000 2 0.0000 3.2938 0.0000 3 0.0000 0.0000 5.8517 ------------------------------------------ average: 5.57858 + I 0.00000 DFT Linear Response polarizability / au Frequency = 0.0000000 / au Wavelength = -999999.0000000 / nm X Y Z ----------------------------------------------- X 7.5903177 0.0000000 0.0000000 Y 0.0000000 3.2937721 0.0000000 Z 0.0000000 0.0000000 5.8516555 ----------------------------------------------- Eigenvalues = 7.5903177 3.2937721 5.8516555 Isotropic = 5.5785818 Anisotropic = 3.7433954 ----------------------------------------------- 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 = -0.0502417 Dipole moment 0.7493066223 A.U. DMX 0.0000000000 DMXEFC 0.0000000000 DMY -0.0000000000 DMYEFC 0.0000000000 DMZ 0.7493066223 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7493066223 A.U. Dipole moment 1.9045618563 Debye(s) DMX 0.0000000000 DMXEFC 0.0000000000 DMY -0.0000000000 DMYEFC 0.0000000000 DMZ 1.9045618563 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.9045618563 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 = -0.0502417 < R**2 > = 19.142852 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 -3.2761245314 0.0000000000 -3.2761245314 YY -5.2252872013 0.0000000000 -5.2252872013 ZZ -4.3681521132 0.0000000000 -4.3681521132 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 -4.4060959196 0.0000000000 -4.4060959196 YY -7.0275462352 0.0000000000 -7.0275462352 ZZ -5.8747758267 0.0000000000 -5.8747758267 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 1.5205951259 0.0000000000 1.5205951259 YY -1.4031488791 0.0000000000 -1.4031488791 ZZ -0.1174462468 0.0000000000 -0.1174462468 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 2.0450651114 0.0000000000 2.0450651114 YY -1.8871103621 0.0000000000 -1.8871103621 ZZ -0.1579547493 0.0000000000 -0.1579547493 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: 3.0s wall: 6.4s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1375 1375 5.98e+04 9522 3.44e+04 167 0 3524 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 2.47e+07 5.40e+06 1.51e+07 1.92e+02 0.00e+00 2.82e+04 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 179712 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 57 current total bytes 0 0 maximum total bytes 2275488 22510856 maximum total K-bytes 2276 22511 maximum total M-bytes 3 23 NWChem Input Module ------------------- 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: 6.3s wall: 32.0s