Entering Link 1 = C:\G03W\l1.exe PID= 2732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 03-Jul-2006 ********************************************** %chk=C:\G03W\Scratch\water.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ----------------------------------------------------- # opt rhf/6-31g(d) geom=connectivity pop=full gfprint ----------------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=1,16=1,24=100,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.94741 B2 0.94741 A1 105.47853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 estimate D2E/DX2 ! ! R2 R(1,3) 0.9474 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.4785 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.947408 3 1 0 0.913046 0.000000 -0.252842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947408 0.000000 3 H 0.947408 1.508063 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.114720 2 1 0 0.000000 0.754031 -0.458881 3 1 0 0.000000 -0.754031 -0.458881 --------------------------------------------------------------------- Rotational constants (GHZ): 858.0772886 440.9843225 291.2861319 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.216790073062 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 0.216790073062 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 0.216790073062 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 0.216790073062 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.000000000000 1.424912915560 -0.867160292248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.000000000000 1.424912915560 -0.867160292248 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.000000000000 -1.424912915560 -0.867160292248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.000000000000 -1.424912915560 -0.867160292248 0.1612777588D+00 0.1000000000D+01 There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2877376136 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 470744. SCF Done: E(RHF) = -76.0107464887 A.U. after 10 cycles Convg = 0.3628D-08 -V/T = 2.0020 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55790 -1.34610 -0.71418 -0.57083 -0.49821 Alpha virt. eigenvalues -- 0.21300 0.30684 1.03156 1.13339 1.16802 Alpha virt. eigenvalues -- 1.17845 1.38507 1.43126 2.02052 2.03061 Alpha virt. eigenvalues -- 2.06722 2.63550 2.96562 3.97762 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -20.55790 -1.34610 -0.71418 -0.57083 -0.49821 1 1 O 1S 0.99462 -0.20953 0.00000 -0.07310 0.00000 2 2S 0.02117 0.47576 0.00000 0.16367 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.63927 4 2PY 0.00000 0.00000 0.50891 0.00000 0.00000 5 2PZ -0.00134 -0.09475 0.00000 0.55774 0.00000 6 3S 0.00415 0.43535 0.00000 0.32546 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.51183 8 3PY 0.00000 0.00000 0.30390 0.00000 0.00000 9 3PZ 0.00046 -0.04982 0.00000 0.40482 0.00000 10 4XX -0.00394 -0.00104 0.00000 0.01187 0.00000 11 4YY -0.00421 0.02692 0.00000 0.00078 0.00000 12 4ZZ -0.00409 0.02132 0.00000 -0.04630 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03417 15 4YZ 0.00000 0.00000 -0.05088 0.00000 0.00000 16 2 H 1S 0.00032 0.13302 0.23243 -0.14007 0.00000 17 2S -0.00021 0.00173 0.10729 -0.08280 0.00000 18 3 H 1S 0.00032 0.13302 -0.23243 -0.14007 0.00000 19 2S -0.00021 0.00173 -0.10729 -0.08280 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V EIGENVALUES -- 0.21300 0.30684 1.03156 1.13339 1.16802 1 1 O 1S -0.10144 0.00000 0.00000 0.00233 0.00000 2 2S 0.05572 0.00000 0.00000 -0.89907 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.96297 4 2PY 0.00000 -0.32571 -0.08768 0.00000 0.00000 5 2PZ -0.21193 0.00000 0.00000 -0.47316 0.00000 6 3S 1.43962 0.00000 0.00000 1.58549 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03588 8 3PY 0.00000 -0.84069 -0.70837 0.00000 0.00000 9 3PZ -0.50260 0.00000 0.00000 0.75588 0.00000 10 4XX -0.07280 0.00000 0.00000 -0.37609 0.00000 11 4YY -0.05675 0.00000 0.00000 -0.18562 0.00000 12 4ZZ -0.04476 0.00000 0.00000 -0.31727 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01405 15 4YZ 0.00000 0.02320 -0.19897 0.00000 0.00000 16 2 H 1S -0.05370 0.04665 0.83944 0.51743 0.00000 17 2S -1.05143 1.41317 -0.42119 -0.43648 0.00000 18 3 H 1S -0.05370 -0.04665 -0.83944 0.51743 0.00000 19 2S -1.05143 -1.41317 0.42119 -0.43648 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V EIGENVALUES -- 1.17845 1.38507 1.43126 2.02052 2.03061 1 1 O 1S 0.05103 0.00000 -0.08568 0.00748 0.00000 2 2S 0.05229 0.00000 -1.44314 0.07851 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.04028 0.00000 0.00000 0.00000 5 2PZ 0.73177 0.00000 0.50121 -0.00285 0.00000 6 3S -0.41033 0.00000 3.63707 -0.23400 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.54088 0.00000 0.00000 0.00000 9 3PZ -0.31552 0.00000 -1.15864 0.13057 0.00000 10 4XX -0.08033 0.00000 -0.29280 -0.38487 0.00000 11 4YY 0.24938 0.00000 -0.64393 -0.56432 0.00000 12 4ZZ 0.06363 0.00000 -0.40362 1.01125 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02679 0.00000 0.00000 0.00000 16 2 H 1S 0.69430 0.10838 -0.30164 0.08054 0.00000 17 2S -0.36850 -0.93457 -0.81192 0.03735 0.00000 18 3 H 1S 0.69430 -0.10838 -0.30164 0.08054 0.00000 19 2S -0.36850 0.93457 -0.81192 0.03735 0.00000 16 17 18 19 (B1)--V (A1)--V (B2)--V (A1)--V EIGENVALUES -- 2.06722 2.63550 2.96562 3.97762 1 1 O 1S 0.00000 -0.05865 0.00000 -0.46699 2 2S 0.00000 -0.48360 0.00000 0.31997 3 2PX 0.00832 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00637 0.00000 5 2PZ 0.00000 0.03610 0.00000 0.11760 6 3S 0.00000 1.59532 0.00000 3.64981 7 3PX 0.03206 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.89857 0.00000 9 3PZ 0.00000 -0.74221 0.00000 -0.31488 10 4XX 0.00000 -1.13147 0.00000 -1.56199 11 4YY 0.00000 0.77390 0.00000 -1.53477 12 4ZZ 0.00000 0.01828 0.00000 -1.54919 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99932 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.29538 0.00000 16 2 H 1S 0.00000 -0.85893 0.97620 0.13672 17 2S 0.00000 -0.14715 -0.02533 -0.55555 18 3 H 1S 0.00000 -0.85893 -0.97620 0.13672 19 2S 0.00000 -0.14715 0.02533 -0.55555 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07704 2 2S -0.18118 0.50716 3 2PX 0.00000 0.00000 0.81733 4 2PY 0.00000 0.00000 0.00000 0.51798 5 2PZ -0.04450 0.09236 0.00000 0.00000 0.64010 6 3S -0.22177 0.52095 0.00000 0.00000 0.28053 7 3PX 0.00000 0.00000 0.65440 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30932 0.00000 9 3PZ -0.03739 0.08513 0.00000 0.00000 0.46101 10 4XX -0.00914 0.00273 0.00000 0.00000 0.01345 11 4YY -0.01977 0.02570 0.00000 0.00000 -0.00421 12 4ZZ -0.01030 0.00496 0.00000 0.00000 -0.05568 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.04369 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.05179 0.00000 16 2 H 1S -0.03462 0.08073 0.00000 0.23658 -0.18146 17 2S 0.01097 -0.02547 0.00000 0.10920 -0.09269 18 3 H 1S -0.03462 0.08073 0.00000 -0.23658 -0.18146 19 2S 0.01097 -0.02547 0.00000 -0.10920 -0.09269 6 7 8 9 10 6 3S 0.59094 7 3PX 0.00000 0.52394 8 3PY 0.00000 0.00000 0.18471 9 3PZ 0.22013 0.00000 0.00000 0.33273 10 4XX 0.00679 0.00000 0.00000 0.00971 0.00032 11 4YY 0.02392 0.00000 0.00000 -0.00205 0.00000 12 4ZZ -0.01161 0.00000 0.00000 -0.03962 -0.00111 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03498 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.03093 0.00000 0.00000 16 2 H 1S 0.02464 0.00000 0.14127 -0.12666 -0.00360 17 2S -0.05240 0.00000 0.06521 -0.06721 -0.00197 18 3 H 1S 0.02464 0.00000 -0.14127 -0.12666 -0.00360 19 2S -0.05240 0.00000 -0.06521 -0.06721 -0.00197 11 12 13 14 15 11 4YY 0.00149 12 4ZZ 0.00111 0.00523 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00518 16 2 H 1S 0.00694 0.01864 0.00000 0.00000 -0.02365 17 2S -0.00004 0.00774 0.00000 0.00000 -0.01092 18 3 H 1S 0.00694 0.01864 0.00000 0.00000 0.02365 19 2S -0.00004 0.00774 0.00000 0.00000 0.01092 16 17 18 19 16 2 H 1S 0.18268 17 2S 0.07353 0.03674 18 3 H 1S -0.03342 -0.02622 0.18268 19 2S -0.02622 -0.00930 0.07353 0.03674 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07704 2 2S -0.04234 0.50716 3 2PX 0.00000 0.00000 0.81733 4 2PY 0.00000 0.00000 0.00000 0.51798 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64010 6 3S -0.03710 0.39782 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32819 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15513 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23121 10 4XX -0.00031 0.00150 0.00000 0.00000 0.00000 11 4YY -0.00066 0.01406 0.00000 0.00000 0.00000 12 4ZZ -0.00035 0.00271 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00126 0.02067 0.00000 0.05532 0.03228 17 2S 0.00077 -0.00978 0.00000 0.01283 0.00829 18 3 H 1S -0.00126 0.02067 0.00000 0.05532 0.03228 19 2S 0.00077 -0.00978 0.00000 0.01283 0.00829 6 7 8 9 10 6 3S 0.59094 7 3PX 0.00000 0.52394 8 3PY 0.00000 0.00000 0.18471 9 3PZ 0.00000 0.00000 0.00000 0.33273 10 4XX 0.00475 0.00000 0.00000 0.00000 0.00032 11 4YY 0.01672 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.00812 0.00000 0.00000 0.00000 -0.00037 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01068 0.00000 0.06585 0.04491 -0.00062 17 2S -0.03609 0.00000 0.02487 0.01950 -0.00079 18 3 H 1S 0.01068 0.00000 0.06585 0.04491 -0.00062 19 2S -0.03609 0.00000 0.02487 0.01950 -0.00079 11 12 13 14 15 11 4YY 0.00149 12 4ZZ 0.00037 0.00523 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00518 16 2 H 1S 0.00291 0.00588 0.00000 0.00000 0.00774 17 2S -0.00002 0.00333 0.00000 0.00000 0.00064 18 3 H 1S 0.00291 0.00588 0.00000 0.00000 0.00774 19 2S -0.00002 0.00333 0.00000 0.00000 0.00064 16 17 18 19 16 2 H 1S 0.18268 17 2S 0.04841 0.03674 18 3 H 1S -0.00177 -0.00594 0.18268 19 2S -0.00594 -0.00483 0.04841 0.03674 Gross orbital populations: 1 1 1 O 1S 1.99529 2 2S 0.90269 3 2PX 1.14553 4 2PY 0.80941 5 2PZ 0.95244 6 3S 0.91420 7 3PX 0.85214 8 3PY 0.52128 9 3PZ 0.69276 10 4XX 0.00305 11 4YY 0.03776 12 4ZZ 0.01789 13 4XY 0.00000 14 4XZ 0.00234 15 4YZ 0.02194 16 2 H 1S 0.46773 17 2S 0.09791 18 3 H 1S 0.46773 19 2S 0.09791 Condensed to atoms (all electrons): 1 2 3 1 O 8.332909 0.267902 0.267902 2 H 0.267902 0.316231 -0.018491 3 H 0.267902 -0.018491 0.316231 Mulliken atomic charges: 1 1 O -0.868714 2 H 0.434357 3 H 0.434357 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.8122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1993 Tot= 2.1993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2059 YY= -4.1063 ZZ= -6.0004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4350 YY= 1.6646 ZZ= -0.2296 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4307 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3873 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3550 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1843 YYYY= -5.3648 ZZZZ= -5.9902 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0171 XXZZ= -1.9088 YYZZ= -1.5811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.287737613633D+00 E-N=-1.990818490584D+02 KE= 7.585932762551D+01 Symmetry A1 KE= 6.776025937155D+01 Symmetry A2 KE= 6.071731240452D-35 Symmetry B1 KE= 4.551639065205D+00 Symmetry B2 KE= 3.547429188759D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.55790 29.14443 2 (A1)--O -1.34610 2.56586 3 (B2)--O -0.71418 1.77371 4 (A1)--O -0.57083 2.16984 5 (B1)--O -0.49821 2.27582 6 (A1)--V 0.21300 0.96548 7 (B2)--V 0.30684 0.98542 8 (B2)--V 1.03156 2.01042 9 (A1)--V 1.13339 2.47641 10 (B1)--V 1.16802 3.57591 11 (A1)--V 1.17845 3.45067 12 (B2)--V 1.38507 4.13310 13 (A1)--V 1.43126 2.56739 14 (A1)--V 2.02052 2.79254 15 (A2)--V 2.03061 2.80000 16 (B1)--V 2.06722 2.79746 17 (A1)--V 2.63550 3.50625 18 (B2)--V 2.96562 3.93745 19 (A1)--V 3.97762 9.93810 Total kinetic energy from orbitals= 7.585932762551D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000131817 0.000000000 0.000100275 2 1 -0.000034208 0.000000000 -0.000091810 3 1 -0.000097609 0.000000000 -0.000008466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131817 RMS 0.000071979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091810 RMS 0.000082883 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.58272 R2 0.00000 0.58272 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.58272 0.58272 RFO step: Lambda=-5.23726278D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018601 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79034 -0.00009 0.00000 -0.00016 -0.00016 1.79018 R2 1.79034 -0.00009 0.00000 -0.00016 -0.00016 1.79018 A1 1.84095 0.00006 0.00000 0.00038 0.00038 1.84133 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-2.618631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9474 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.4785 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.94740829 B2=0.94740829 A1=105.47853002 1|1|UNPC-UNK|FOpt|RHF|6-31G(d)|H2O1|PCUSER|03-Jul-2006|0||# OPT RHF/6- 31G(D) GEOM=CONNECTIVITY POP=FULL GFPRINT||Title Card Required||0,1|O, 0.,0.,0.|H,-0.7540314387,0.,-0.5736018283|H,0.2012338473,-0.9130462893 ,0.1530812865||Version=x86-Win32-G03RevB.05|State=1-A1|HF=-76.0107465| RMSD=3.628e-009|RMSF=7.198e-005|Dipole=0.6886735,0.,0.5238832|PG=C02V [C2(O1),SGV(H2)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jul 03 12:50:51 2006.