Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_3-mp2/Gau-3016.inp -scrdir=/work1/user/g03scratch/c11-h2o_3-mp2/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 3017. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 21-Jul-2005 ****************************************** %mem=30000000 ------------------------------- #p MP2/cc-pVDZ scfcyc=50 NoSymm ------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,7=50,38=5/2; 8/10=1/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 21 16:33:50 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) ------ (H2O)3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -5. -5. -5. H -4.32004 -4.32004 -5. H -5.82582 -4.50734 -5. O -2.5 -2.5 -5. H -1.82004 -1.82004 -5. H -3.32582 -2.00734 -5. O -5. -2.5 -2.5 H -4.32004 -1.82004 -2.5 H -5.82582 -2.00734 -2.5 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 16 1 1 16 1 1 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 16:33:50 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -5.000000 -5.000000 -5.000000 2 1 0 -4.320037 -4.320037 -5.000000 3 1 0 -5.825822 -4.507336 -5.000000 4 8 0 -2.500000 -2.500000 -5.000000 5 1 0 -1.820037 -1.820037 -5.000000 6 1 0 -3.325822 -2.007336 -5.000000 7 8 0 -5.000000 -2.500000 -2.500000 8 1 0 -4.320037 -1.820037 -2.500000 9 1 0 -5.825822 -2.007336 -2.500000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 0.961613 0.000000 3 H 0.961613 1.517389 0.000000 4 O 3.535534 2.573921 3.884648 0.000000 5 H 4.497147 3.535534 4.823680 0.961613 0.000000 6 H 3.429127 2.517350 3.535534 0.961613 1.517389 7 O 3.535534 3.166210 3.310797 3.535534 4.101770 8 H 4.101770 3.535534 3.967236 3.166210 3.535534 9 H 3.985978 3.723704 3.535534 4.189727 4.725610 6 7 8 9 6 H 0.000000 7 O 3.048867 0.000000 8 H 2.696951 0.961613 0.000000 9 H 3.535534 0.961613 1.517389 0.000000 Symmetry turned off by external request. Stoichiometry H6O3 Framework group C1[X(H6O3)] Deg. of freedom 21 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3966612 4.3128591 2.2083495 Leave Link 202 at Thu Jul 21 16:33:51 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 72.3881781616 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 16:33:51 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Leave Link 302 at Thu Jul 21 16:33:52 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:33:52 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 Harris En= -228.358552661773 Leave Link 401 at Thu Jul 21 16:33:53 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 integrals in memory in canonical form, NReq= 4731173. IEnd= 21883 IEndB= 21883 NGot= 30000000 MDV= 25923729 LenX= 25923729 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -227.821647153150 DIIS: error= 5.65D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -227.821647153150 IErMin= 1 ErrMin= 5.65D-02 ErrMax= 5.65D-02 EMaxC= 1.00D-01 BMatC= 3.89D-01 BMatP= 3.89D-01 IDIUse=3 WtCom= 4.35D-01 WtEn= 5.65D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.508 Goal= None Shift= 0.000 GapD= 0.508 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.07D-03 MaxDP=1.21D-01 OVMax= 1.29D-01 Cycle 2 Pass 1 IDiag 1: E= -227.997159882356 Delta-E= -0.175512729205 Rises=F Damp=F DIIS: error= 3.78D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -227.997159882356 IErMin= 2 ErrMin= 3.78D-02 ErrMax= 3.78D-02 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 3.89D-01 IDIUse=3 WtCom= 6.22D-01 WtEn= 3.78D-01 Coeff-Com: 0.352D+00 0.648D+00 Coeff-En: 0.108D+00 0.892D+00 Coeff: 0.260D+00 0.740D+00 Gap= 0.621 Goal= None Shift= 0.000 RMSDP=3.22D-03 MaxDP=5.66D-02 DE=-1.76D-01 OVMax= 4.92D-02 Cycle 3 Pass 1 IDiag 1: E= -228.080078445176 Delta-E= -0.082918562820 Rises=F Damp=F DIIS: error= 6.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -228.080078445176 IErMin= 3 ErrMin= 6.32D-03 ErrMax= 6.32D-03 EMaxC= 1.00D-01 BMatC= 3.90D-03 BMatP= 1.26D-01 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02 Coeff-Com: -0.351D-01 0.104D+00 0.931D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.329D-01 0.978D-01 0.935D+00 Gap= 0.604 Goal= None Shift= 0.000 RMSDP=5.00D-04 MaxDP=9.21D-03 DE=-8.29D-02 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: E= -228.083011411657 Delta-E= -0.002932966481 Rises=F Damp=F DIIS: error= 7.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -228.083011411657 IErMin= 4 ErrMin= 7.88D-04 ErrMax= 7.88D-04 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 3.90D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.88D-03 Coeff-Com: 0.584D-02-0.446D-01-0.250D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.579D-02-0.443D-01-0.248D+00 0.129D+01 Gap= 0.606 Goal= None Shift= 0.000 RMSDP=9.03D-05 MaxDP=1.71D-03 DE=-2.93D-03 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: E= -228.083053507867 Delta-E= -0.000042096210 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -228.083053507867 IErMin= 5 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 2.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.244D-02-0.123D-01-0.792D-01 0.201D+00 0.888D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.243D-02-0.122D-01-0.791D-01 0.200D+00 0.889D+00 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=4.57D-04 DE=-4.21D-05 OVMax= 4.28D-04 Cycle 6 Pass 1 IDiag 1: E= -228.083055548400 Delta-E= -0.000002040533 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -228.083055548400 IErMin= 6 ErrMin= 5.72D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03 0.306D-02 0.169D-01-0.121D+00 0.121D+00 0.981D+00 Coeff: -0.275D-03 0.306D-02 0.169D-01-0.121D+00 0.121D+00 0.981D+00 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.57D-04 DE=-2.04D-06 OVMax= 1.73D-04 Cycle 7 Pass 1 IDiag 1: E= -228.083055803817 Delta-E= -0.000000255417 Rises=F Damp=F DIIS: error= 7.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -228.083055803817 IErMin= 7 ErrMin= 7.39D-06 ErrMax= 7.39D-06 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.389D-03 0.292D-02-0.658D-03-0.644D-01-0.928D-01 Coeff-Com: 0.115D+01 Coeff: -0.108D-03 0.389D-03 0.292D-02-0.658D-03-0.644D-01-0.928D-01 Coeff: 0.115D+01 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.87D-05 DE=-2.55D-07 OVMax= 4.63D-05 Cycle 8 Pass 1 IDiag 1: E= -228.083055816070 Delta-E= -0.000000012252 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -228.083055816070 IErMin= 8 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 5.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-04-0.281D-03-0.185D-02 0.592D-02 0.200D-01-0.545D-02 Coeff-Com: -0.431D+00 0.141D+01 Coeff: 0.502D-04-0.281D-03-0.185D-02 0.592D-02 0.200D-01-0.545D-02 Coeff: -0.431D+00 0.141D+01 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=8.43D-06 DE=-1.23D-08 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: E= -228.083055816798 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -228.083055816798 IErMin= 9 ErrMin= 4.16D-07 ErrMax= 4.16D-07 EMaxC= 1.00D-01 BMatC= 7.84D-12 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-05 0.609D-04 0.391D-03-0.175D-02-0.217D-02 0.658D-02 Coeff-Com: 0.602D-01-0.343D+00 0.128D+01 Coeff: -0.905D-05 0.609D-04 0.391D-03-0.175D-02-0.217D-02 0.658D-02 Coeff: 0.602D-01-0.343D+00 0.128D+01 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=9.42D-07 DE=-7.28D-10 OVMax= 1.57D-06 Cycle 10 Pass 1 IDiag 1: E= -228.083055816818 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -228.083055816818 IErMin=10 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 4.60D-13 BMatP= 7.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-05 0.206D-04 0.133D-03-0.501D-03-0.110D-02 0.121D-02 Coeff-Com: 0.251D-01-0.103D+00 0.169D+00 0.909D+00 Coeff: -0.338D-05 0.206D-04 0.133D-03-0.501D-03-0.110D-02 0.121D-02 Coeff: 0.251D-01-0.103D+00 0.169D+00 0.909D+00 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.00D-07 DE=-2.03D-11 OVMax= 3.00D-07 Cycle 11 Pass 1 IDiag 1: E= -228.083055816819 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -228.083055816819 IErMin=11 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 5.93D-14 BMatP= 4.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-06-0.360D-05-0.229D-04 0.120D-03 0.712D-04-0.556D-03 Coeff-Com: -0.293D-02 0.233D-01-0.126D+00 0.139D+00 0.967D+00 Coeff: 0.479D-06-0.360D-05-0.229D-04 0.120D-03 0.712D-04-0.556D-03 Coeff: -0.293D-02 0.233D-01-0.126D+00 0.139D+00 0.967D+00 Gap= 0.607 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=6.82D-08 DE=-6.82D-13 OVMax= 1.28D-07 SCF Done: E(RHF) = -228.083055817 A.U. after 11 cycles Convg = 0.5381D-08 -V/T = 2.0008 S**2 = 0.0000 KE= 2.278995038970D+02 PE=-6.869430652837D+02 EE= 1.585723274082D+02 Leave Link 502 at Thu Jul 21 16:33:55 2005, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 Largest valence mixing into a core orbital is 5.44D-05 Largest core mixing into a valence orbital is 1.49D-05 Range of M.O.s used for correlation: 4 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 3 NFV= 0 NROrb= 69 NOA= 12 NOB= 12 NVA= 57 NVB= 57 Leave Link 801 at Thu Jul 21 16:33:56 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l906.exe) FulOut=F Deriv=F AODrv=F NAtomX= 9 MMem= 499 MDisk= 12 MDiskD= 12 W3Min= 51300 MinDsk= 136838 NBas6D= 75 NBas2D= 2931 NTT= 2850 LW2= 2000000 MDV= 29993609 MDiskM= 5184 NBas2p= 2797 Fully in-core method, ICMem= 14733936. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Compute canonical integrals, IntTyp= 4. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1914326450D-01 E2= -0.7671191802D-01 alpha-beta T2 = 0.1138529713D+00 E2= -0.4551737912D+00 beta-beta T2 = 0.1914326450D-01 E2= -0.7671191802D-01 The integrals were generated 1 times. ANorm= 0.1073377613D+01 E2 = -0.6085976272D+00 EUMP2 = -0.22869165344405D+03 Leave Link 906 at Thu Jul 21 16:33:59 2005, MaxMem= 30000000 cpu: 2.6 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.56966 -20.56565 -20.52528 -1.35242 -1.34799 Alpha occ. eigenvalues -- -1.30872 -0.71580 -0.70835 -0.67015 -0.58381 Alpha occ. eigenvalues -- -0.57820 -0.54134 -0.51116 -0.50423 -0.46671 Alpha virt. eigenvalues -- 0.14003 0.19351 0.22370 0.25043 0.27363 Alpha virt. eigenvalues -- 0.32203 0.77129 0.79712 0.81131 0.83888 Alpha virt. eigenvalues -- 0.85757 0.89105 1.14213 1.16680 1.18110 Alpha virt. eigenvalues -- 1.19140 1.21630 1.23915 1.24830 1.26746 Alpha virt. eigenvalues -- 1.35280 1.42620 1.43805 1.46343 1.49005 Alpha virt. eigenvalues -- 1.50290 1.50750 1.65498 1.67081 1.69985 Alpha virt. eigenvalues -- 1.83958 1.87786 1.90985 1.92152 1.95924 Alpha virt. eigenvalues -- 1.98403 2.43213 2.43519 2.46756 2.46892 Alpha virt. eigenvalues -- 2.47816 2.52014 3.26555 3.27157 3.30952 Alpha virt. eigenvalues -- 3.31634 3.32124 3.35949 3.49146 3.49618 Alpha virt. eigenvalues -- 3.53339 3.84376 3.86551 3.89507 4.13186 Alpha virt. eigenvalues -- 4.15377 4.18948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.585352 0.370922 0.362367 -0.000542 0.000022 0.000507 2 H 0.370922 0.492053 -0.035576 0.011260 -0.000663 -0.001153 3 H 0.362367 -0.035576 0.526526 -0.000255 0.000004 0.000496 4 O -0.000542 0.011260 -0.000255 7.572923 0.362869 0.350759 5 H 0.000022 -0.000663 0.000004 0.362869 0.506159 -0.027948 6 H 0.000507 -0.001153 0.000496 0.350759 -0.027948 0.524783 7 O -0.000042 0.001634 0.001553 -0.000478 -0.000114 0.004748 8 H 0.000062 -0.000147 -0.000088 0.003342 0.000023 0.000375 9 H 0.000166 -0.000090 0.000065 -0.000070 -0.000001 -0.000012 7 8 9 1 O -0.000042 0.000062 0.000166 2 H 0.001634 -0.000147 -0.000090 3 H 0.001553 -0.000088 0.000065 4 O -0.000478 0.003342 -0.000070 5 H -0.000114 0.000023 -0.000001 6 H 0.004748 0.000375 -0.000012 7 O 7.573162 0.358956 0.360957 8 H 0.358956 0.517075 -0.031777 9 H 0.360957 -0.031777 0.517704 Mulliken atomic charges: 1 1 O -0.318813 2 H 0.161760 3 H 0.144907 4 O -0.299809 5 H 0.159649 6 H 0.147445 7 O -0.300376 8 H 0.152180 9 H 0.153057 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.012146 2 H 0.000000 3 H 0.000000 4 O 0.007285 5 H 0.000000 6 H 0.000000 7 O 0.004861 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5370.4939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5692 Y= 6.2145 Z= 0.1017 Tot= 6.2413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5568 YY= -57.7460 ZZ= -21.8721 XY= -23.5339 XZ= 1.6645 YZ= -26.3479 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.5015 YY= -28.6877 ZZ= 7.1862 XY= -23.5339 XZ= 1.6645 YZ= -26.3479 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 121.2302 YYY= 393.9499 ZZZ= 268.6751 XYY= 240.0468 XXY= 139.6036 XXZ= 36.6294 XZZ= 82.8364 YZZ= 188.9445 YYZ= 251.1931 XYZ= 96.0889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1190.8967 YYYY= -2504.8646 ZZZZ= -2419.0332 XXXY= -977.4891 XXXZ= -513.8850 YYYX= -1734.3362 YYYZ= -1780.8056 ZZZX= -1040.9908 ZZZY= -1477.9420 XXYY= -1238.0168 XXZZ= -584.1743 YYZZ= -1422.8331 XXYZ= -572.4701 YYXZ= -1017.8453 ZZXY= -729.7796 N-N= 7.238817816163D+01 E-N=-6.869430649078D+02 KE= 2.278995038970D+02 Leave Link 601 at Thu Jul 21 16:33:59 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RMP2-FC\CC-pVDZ\H6O3\USER\21-Jul-2005\0\\#P MP2/C C-PVDZ SCFCYC=50 NOSYMM\\(H2O)3\\0,1\O,0,-5.,-5.,-5.\H,0,-4.320037,-4. 320037,-5.\H,0,-5.825822,-4.507336,-5.\O,0,-2.5,-2.5,-5.\H,0,-1.820037 ,-1.820037,-5.\H,0,-3.325822,-2.007336,-5.\O,0,-5.,-2.5,-2.5\H,0,-4.32 0037,-1.820037,-2.5\H,0,-5.825822,-2.007336,-2.5\\Version=IA32L-G03Rev C.02\HF=-228.0830558\MP2=-228.6916534\RMSD=5.381e-09\PG=C01 [X(H6O3)]\ \@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 10.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:34:00 2005. 5.902u 4.441s 0:10.34 100.0% 0+0k 0+0io 5715pf+0w Files used were: ¹ç·× 0