Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_5-mp2/Gau-3306.inp -scrdir=/work1/user/g03scratch/c11-h2o_5-mp2/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 3307. 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 17:00:52 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) ------ (H2O)5 ------ 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 O -2.5 -5. -2.5 H -1.82004 -4.32004 -2.5 H -3.32582 -4.50734 -2.5 O 0. -5. -5. H 0.67996 -4.32004 -5. H -0.82582 -4.50734 -5. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 16 1 1 16 1 1 16 1 1 16 AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 IAtSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 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 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 IAtWgt= 1 1 16 1 1 AtmWgt= 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 IAtSpn= 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 17:00:53 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 10 8 0 -2.500000 -5.000000 -2.500000 11 1 0 -1.820037 -4.320037 -2.500000 12 1 0 -3.325822 -4.507336 -2.500000 13 8 0 0.000000 -5.000000 -5.000000 14 1 0 0.679963 -4.320037 -5.000000 15 1 0 -0.825822 -4.507336 -5.000000 --------------------------------------------------------------------- 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 10 O 3.535534 3.166210 4.189727 3.535534 4.101770 11 H 4.101770 3.535534 4.725610 3.166210 3.535534 12 H 3.048867 2.696951 3.535534 3.310797 3.967236 13 O 5.000000 4.373222 5.846616 3.535534 3.663973 14 H 5.720518 5.000000 6.508481 3.663973 3.535534 15 H 4.203151 3.499231 5.000000 2.613861 2.865317 6 7 8 9 10 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 10 O 3.985978 3.535534 3.663973 4.474051 0.000000 11 H 3.723704 3.663973 3.535534 4.625462 0.961613 12 H 3.535534 2.613861 2.865317 3.535534 0.961613 13 O 4.474051 6.123724 5.918183 7.010438 3.535534 14 H 4.625462 6.467188 6.123724 7.343284 4.101770 15 H 3.535534 5.263379 5.067654 6.123724 3.048867 11 12 13 14 15 11 H 0.000000 12 H 1.517389 0.000000 13 O 3.166210 4.189727 0.000000 14 H 3.535534 4.725610 0.961613 0.000000 15 H 2.696951 3.535534 0.961613 1.517389 0.000000 Symmetry turned off by external request. Stoichiometry H10O5 Framework group C1[X(H10O5)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2047530 1.0571552 1.0501168 Leave Link 202 at Thu Jul 21 17:00:53 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. 120 basis functions, 235 primitive gaussians, 125 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 184.8921601328 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= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 17:00:54 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= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Leave Link 302 at Thu Jul 21 17:00:55 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 17:00:55 2005, MaxMem= 30000000 cpu: 0.1 (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= -380.603675390182 Leave Link 401 at Thu Jul 21 17:00:57 2005, MaxMem= 30000000 cpu: 1.7 (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. IEnd= 54901 IEndB= 54901 NGot= 30000000 MDV= 29963450 LenX= 29963450 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: 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. E= -379.714686698141 DIIS: error= 5.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -379.714686698141 IErMin= 1 ErrMin= 5.19D-02 ErrMax= 5.19D-02 EMaxC= 1.00D-01 BMatC= 6.40D-01 BMatP= 6.40D-01 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.473 Goal= None Shift= 0.000 GapD= 0.473 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.43D-03 MaxDP=1.22D-01 OVMax= 1.29D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.35D-03 CP: 9.67D-01 E= -380.002096059662 Delta-E= -0.287409361521 Rises=F Damp=F DIIS: error= 3.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -380.002096059662 IErMin= 2 ErrMin= 3.20D-02 ErrMax= 3.20D-02 EMaxC= 1.00D-01 BMatC= 2.07D-01 BMatP= 6.40D-01 IDIUse=3 WtCom= 6.80D-01 WtEn= 3.20D-01 Coeff-Com: 0.352D+00 0.648D+00 Coeff-En: 0.108D+00 0.892D+00 Coeff: 0.274D+00 0.726D+00 Gap= 0.588 Goal= None Shift= 0.000 RMSDP=2.45D-03 MaxDP=5.52D-02 DE=-2.87D-01 OVMax= 4.88D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.37D-04 CP: 9.82D-01 5.72D-01 E= -380.139378143180 Delta-E= -0.137282083518 Rises=F Damp=F DIIS: error= 5.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -380.139378143180 IErMin= 3 ErrMin= 5.13D-03 ErrMax= 5.13D-03 EMaxC= 1.00D-01 BMatC= 5.10D-03 BMatP= 2.07D-01 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.13D-02 Coeff-Com: -0.351D-01 0.882D-01 0.947D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.333D-01 0.837D-01 0.950D+00 Gap= 0.573 Goal= None Shift= 0.000 RMSDP=3.44D-04 MaxDP=8.20D-03 DE=-1.37D-01 OVMax= 9.28D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.29D-05 CP: 9.80D-01 6.32D-01 1.10D+00 E= -380.143291076988 Delta-E= -0.003912933808 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -380.143291076988 IErMin= 4 ErrMin= 5.80D-04 ErrMax= 5.80D-04 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 5.10D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: 0.681D-02-0.413D-01-0.286D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.677D-02-0.410D-01-0.284D+00 0.132D+01 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=1.49D-03 DE=-3.91D-03 OVMax= 2.11D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.42D-05 CP: 9.81D-01 6.32D-01 1.17D+00 1.51D+00 E= -380.143360125962 Delta-E= -0.000069048974 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -380.143360125962 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.119D-02-0.353D-02-0.303D-01-0.171D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.119D-02-0.353D-02-0.303D-01-0.171D-01 0.105D+01 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=4.16D-04 DE=-6.90D-05 OVMax= 4.36D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 6.57D-06 CP: 9.81D-01 6.32D-01 1.17D+00 1.63D+00 1.26D+00 E= -380.143361682900 Delta-E= -0.000001556938 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -380.143361682900 IErMin= 6 ErrMin= 3.28D-05 ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-03 0.244D-02 0.167D-01-0.112D+00 0.216D+00 0.877D+00 Coeff: -0.271D-03 0.244D-02 0.167D-01-0.112D+00 0.216D+00 0.877D+00 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=1.25D-04 DE=-1.56D-06 OVMax= 1.44D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -380.143364678003 Delta-E= -0.000002995103 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -380.143364678003 IErMin= 1 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=1.25D-04 DE=-3.00D-06 OVMax= 3.45D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.98D-07 CP: 1.00D+00 E= -380.143364694347 Delta-E= -0.000000016344 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -380.143364694347 IErMin= 2 ErrMin= 3.04D-06 ErrMax= 3.04D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D+00 0.844D+00 Coeff: 0.156D+00 0.844D+00 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=1.28D-05 DE=-1.63D-08 OVMax= 1.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 1.19D+00 E= -380.143364697642 Delta-E= -0.000000003295 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -380.143364697642 IErMin= 3 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D+00-0.216D-01 0.128D+01 Coeff: -0.263D+00-0.216D-01 0.128D+01 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=8.26D-06 DE=-3.29D-09 OVMax= 1.21D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.84D-08 CP: 1.00D+00 1.51D+00 1.32D+00 E= -380.143364698469 Delta-E= -0.000000000827 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -380.143364698469 IErMin= 4 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-01-0.154D-01-0.184D+00 0.117D+01 Coeff: 0.331D-01-0.154D-01-0.184D+00 0.117D+01 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=5.69D-07 DE=-8.27D-10 OVMax= 1.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.53D+00 1.36D+00 1.34D+00 E= -380.143364698445 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -380.143364698469 IErMin= 5 ErrMin= 5.33D-08 ErrMax= 5.33D-08 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 5.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01 0.311D-02-0.608D-01-0.931D-01 0.114D+01 Coeff: 0.126D-01 0.311D-02-0.608D-01-0.931D-01 0.114D+01 Gap= 0.576 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=1.69D-07 DE= 2.38D-11 OVMax= 2.97D-07 SCF Done: E(RHF) = -380.143364698 A.U. after 11 cycles Convg = 0.9076D-08 -V/T = 2.0009 S**2 = 0.0000 KE= 3.798157942771D+02 PE=-1.273305201589D+03 EE= 3.284538824804D+02 Leave Link 502 at Thu Jul 21 17:01:20 2005, MaxMem= 30000000 cpu: 22.3 (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 5.43D-05 Largest core mixing into a valence orbital is 1.49D-05 Range of M.O.s used for correlation: 6 120 NBasis= 120 NAE= 25 NBE= 25 NFC= 5 NFV= 0 NROrb= 115 NOA= 20 NOB= 20 NVA= 95 NVB= 95 Leave Link 801 at Thu Jul 21 17:01:21 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l906.exe) FulOut=F Deriv=F AODrv=F NAtomX= 15 MMem= 111 MDisk= 20 MDiskD= 20 W3Min= 237500 MinDsk= 363375 NBas6D= 125 NBas2D= 8010 NTT= 7875 LW2= 2000000 MDV= 29982603 MDiskM= 3109 NBas2p= 6899 Fully direct method using O(OVN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 JobTyp=1 Pass 1: I= 1 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3215205076D-01 E2= -0.1283817653D+00 alpha-beta T2 = 0.1904226978D+00 E2= -0.7599956764D+00 beta-beta T2 = 0.3215205076D-01 E2= -0.1283817653D+00 The integrals were generated 1 times. ANorm= 0.1120145883D+01 E2 = -0.1016759207D+01 EUMP2 = -0.38116012390539D+03 Leave Link 906 at Thu Jul 21 17:01:50 2005, MaxMem= 30000000 cpu: 28.8 (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 -- -20.59708 -20.58848 -20.53383 -20.53353 -20.52414 Alpha occ. eigenvalues -- -1.37922 -1.37043 -1.31688 -1.31677 -1.30682 Alpha occ. eigenvalues -- -0.74234 -0.73139 -0.67928 -0.67840 -0.66748 Alpha occ. eigenvalues -- -0.61142 -0.60195 -0.54844 -0.54766 -0.54115 Alpha occ. eigenvalues -- -0.53450 -0.52696 -0.47554 -0.47416 -0.46296 Alpha virt. eigenvalues -- 0.11325 0.16371 0.20504 0.21168 0.23056 Alpha virt. eigenvalues -- 0.24526 0.26007 0.30169 0.32043 0.35333 Alpha virt. eigenvalues -- 0.75927 0.78298 0.79016 0.81330 0.82114 Alpha virt. eigenvalues -- 0.82836 0.83999 0.87792 0.90262 0.91933 Alpha virt. eigenvalues -- 1.14270 1.14817 1.15339 1.17128 1.18718 Alpha virt. eigenvalues -- 1.19815 1.21467 1.21585 1.22104 1.22799 Alpha virt. eigenvalues -- 1.24683 1.28741 1.31104 1.33802 1.35331 Alpha virt. eigenvalues -- 1.43233 1.44056 1.45074 1.46567 1.47459 Alpha virt. eigenvalues -- 1.47947 1.49477 1.51243 1.53372 1.55545 Alpha virt. eigenvalues -- 1.64377 1.65344 1.68959 1.69125 1.70533 Alpha virt. eigenvalues -- 1.81649 1.85612 1.87740 1.88710 1.92239 Alpha virt. eigenvalues -- 1.95225 1.95606 1.97022 2.01341 2.03437 Alpha virt. eigenvalues -- 2.41162 2.41758 2.44774 2.45117 2.46572 Alpha virt. eigenvalues -- 2.47115 2.48553 2.50738 2.51272 2.51864 Alpha virt. eigenvalues -- 3.23909 3.24842 3.28936 3.29825 3.30148 Alpha virt. eigenvalues -- 3.30200 3.31212 3.35197 3.35283 3.36384 Alpha virt. eigenvalues -- 3.47046 3.47816 3.52594 3.52760 3.53759 Alpha virt. eigenvalues -- 3.83465 3.85353 3.87763 3.89884 3.90548 Alpha virt. eigenvalues -- 4.12120 4.13824 4.17982 4.19326 4.19742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.576442 0.366167 0.360768 -0.000478 0.000022 0.000468 2 H 0.366167 0.499489 -0.034396 0.009387 -0.000639 -0.000337 3 H 0.360768 -0.034396 0.529039 -0.000213 0.000005 0.000430 4 O -0.000478 0.009387 -0.000213 7.567630 0.357480 0.352048 5 H 0.000022 -0.000639 0.000005 0.357480 0.506546 -0.024438 6 H 0.000468 -0.000337 0.000430 0.352048 -0.024438 0.511390 7 O -0.000088 0.000795 0.001599 -0.000470 -0.000115 0.004775 8 H 0.000010 -0.000099 -0.000081 0.003066 0.000036 0.000489 9 H 0.000158 0.000028 0.000052 -0.000065 -0.000001 -0.000046 10 O -0.000412 0.003065 -0.000058 -0.000153 0.000059 -0.000006 11 H -0.000112 -0.000055 0.000002 0.002278 0.000009 -0.000043 12 H 0.004722 0.000017 -0.000086 0.000257 0.000036 -0.000064 13 O 0.000000 -0.000028 0.000000 -0.000430 0.000345 0.000026 14 H 0.000000 -0.000006 0.000000 -0.000204 0.000291 0.000010 15 H -0.000018 0.000473 -0.000011 0.009539 -0.000439 -0.000588 7 8 9 10 11 12 1 O -0.000088 0.000010 0.000158 -0.000412 -0.000112 0.004722 2 H 0.000795 -0.000099 0.000028 0.003065 -0.000055 0.000017 3 H 0.001599 -0.000081 0.000052 -0.000058 0.000002 -0.000086 4 O -0.000470 0.003066 -0.000065 -0.000153 0.002278 0.000257 5 H -0.000115 0.000036 -0.000001 0.000059 0.000009 0.000036 6 H 0.004775 0.000489 -0.000046 -0.000006 -0.000043 -0.000064 7 O 7.567973 0.354098 0.362083 -0.000458 -0.000253 0.010474 8 H 0.354098 0.519108 -0.028502 0.000324 0.000396 -0.000738 9 H 0.362083 -0.028502 0.504494 0.000021 0.000004 -0.000472 10 O -0.000458 0.000324 0.000021 7.580965 0.357353 0.366692 11 H -0.000253 0.000396 0.000004 0.357353 0.530955 -0.033786 12 H 0.010474 -0.000738 -0.000472 0.366692 -0.033786 0.493866 13 O 0.000000 0.000000 0.000000 -0.000443 0.003402 -0.000070 14 H 0.000000 0.000000 0.000000 -0.000103 0.000049 0.000001 15 H -0.000001 -0.000004 0.000000 0.004791 -0.000034 -0.000197 13 14 15 1 O 0.000000 0.000000 -0.000018 2 H -0.000028 -0.000006 0.000473 3 H 0.000000 0.000000 -0.000011 4 O -0.000430 -0.000204 0.009539 5 H 0.000345 0.000291 -0.000439 6 H 0.000026 0.000010 -0.000588 7 O 0.000000 0.000000 -0.000001 8 H 0.000000 0.000000 -0.000004 9 H 0.000000 0.000000 0.000000 10 O -0.000443 -0.000103 0.004791 11 H 0.003402 0.000049 -0.000034 12 H -0.000070 0.000001 -0.000197 13 O 7.582379 0.359776 0.367511 14 H 0.359776 0.533415 -0.034147 15 H 0.367511 -0.034147 0.491305 Mulliken atomic charges: 1 1 O -0.307648 2 H 0.156138 3 H 0.142949 4 O -0.299670 5 H 0.160801 6 H 0.155886 7 O -0.300413 8 H 0.151896 9 H 0.162246 10 O -0.311637 11 H 0.139836 12 H 0.159347 13 O -0.312468 14 H 0.140918 15 H 0.161819 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.008561 2 H 0.000000 3 H 0.000000 4 O 0.017017 5 H 0.000000 6 H 0.000000 7 O 0.013729 8 H 0.000000 9 H 0.000000 10 O -0.012454 11 H 0.000000 12 H 0.000000 13 O -0.009731 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 8479.2695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5389 Y= 10.3918 Z= 0.0296 Tot= 10.5052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2304 YY= -109.5435 ZZ= -35.3850 XY= -24.4248 XZ= 5.5596 YZ= -41.6728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.1559 YY= -57.1572 ZZ= 17.0013 XY= -24.4248 XZ= 5.5596 YZ= -41.6728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 133.0280 YYY= 858.9620 ZZZ= 423.3895 XYY= 283.0947 XXY= 181.7714 XXZ= 55.9222 XZZ= 83.1744 YZZ= 321.0608 YYZ= 443.6091 XYZ= 91.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1257.8281 YYYY= -6125.2767 ZZZZ= -3726.5465 XXXY= -1102.8074 XXXZ= -529.2955 YYYX= -2203.9228 YYYZ= -3514.3730 ZZZX= -1090.7377 ZZZY= -2536.5201 XXYY= -1558.8693 XXZZ= -717.2635 YYZZ= -2564.2405 XXYZ= -719.6347 YYXZ= -1089.4476 ZZXY= -770.1312 N-N= 1.848921601328D+02 E-N=-1.273305199369D+03 KE= 3.798157942771D+02 Leave Link 601 at Thu Jul 21 17:01:50 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RMP2-FC\CC-pVDZ\H10O5\USER\21-Jul-2005\0\\#P MP2/ CC-PVDZ SCFCYC=50 NOSYMM\\(H2O)5\\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,-1.82003 7,-1.820037,-5.\H,0,-3.325822,-2.007336,-5.\O,0,-5.,-2.5,-2.5\H,0,-4.3 20037,-1.820037,-2.5\H,0,-5.825822,-2.007336,-2.5\O,0,-2.5,-5.,-2.5\H, 0,-1.820037,-4.320037,-2.5\H,0,-3.325822,-4.507336,-2.5\O,0,0.,-5.,-5. \H,0,0.679963,-4.320037,-5.\H,0,-0.825822,-4.507336,-5.\\Version=IA32L -G03RevC.02\HF=-380.1433647\MP2=-381.1601239\RMSD=9.076e-09\PG=C01 [X( H10O5)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 58.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 17:01:51 2005. 54.107u 4.517s 0:58.63 99.9% 0+0k 0+0io 5697pf+0w Files used were: ¹ç·× 0