Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_4-b3lyp/Gau-3161.inp -scrdir=/work1/user/g03scratch/c11-h2o_4-b3lyp/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 3162. 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 B3LYP/cc-pVDZ scfcyc=50 NoSymm --------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,7=50,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 21 16:48:03 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) ------ (H2O)4 ------ 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 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 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 IAtSpn= 1 1 AtZEff= 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 16:48:04 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 --------------------------------------------------------------------- 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 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 11 12 11 H 0.000000 12 H 1.517389 0.000000 Symmetry turned off by external request. Stoichiometry H8O4 Framework group C1[X(H8O4)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2201621 2.1994705 2.1758016 Leave Link 202 at Thu Jul 21 16:48:04 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 2 integral format. Two-electron integral symmetry is turned off. 96 basis functions, 188 primitive gaussians, 100 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 126.4146267951 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 16:48:05 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= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 757 NPtTot= 95776 NUsed= 99208 NTot= 99224 NSgBfM= 100 100 100 100. Leave Link 302 at Thu Jul 21 16:48:06 2005, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:48:06 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Harris functional with IExCor= 402 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= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -305.873709089982 Leave Link 401 at Thu Jul 21 16:48:08 2005, MaxMem= 30000000 cpu: 1.6 (Enter /u1/pgm/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 50 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 99207 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 13829407. IEnd= 135568 IEndB= 135568 NGot= 30000000 MDV= 17123344 LenX= 17123344 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= -305.350377807474 DIIS: error= 5.62D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -305.350377807474 IErMin= 1 ErrMin= 5.62D-02 ErrMax= 5.62D-02 EMaxC= 1.00D-01 BMatC= 4.75D-01 BMatP= 4.75D-01 IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.128 Goal= None Shift= 0.000 GapD= 0.128 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.06D-02 MaxDP=1.76D-01 OVMax= 2.12D-01 Cycle 2 Pass 1 IDiag 1: E= -305.465776946956 Delta-E= -0.115399139483 Rises=F Damp=T DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -305.465776946956 IErMin= 2 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 2.53D-02 BMatP= 4.75D-01 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.179D+00 0.821D+00 Coeff-En: 0.308D+00 0.692D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.40D-03 MaxDP=2.66D-02 DE=-1.15D-01 OVMax= 1.27D-01 Cycle 3 Pass 1 IDiag 1: E= -305.695843651476 Delta-E= -0.230066704520 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -305.695843651476 IErMin= 3 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 2.53D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.262D-01 0.434D-01 0.930D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D-01 0.429D-01 0.931D+00 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=3.11D-03 DE=-2.30D-01 OVMax= 3.04D-03 Cycle 4 Pass 1 IDiag 1: E= -305.695989565883 Delta-E= -0.000145914407 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -305.695989565883 IErMin= 4 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 2.50D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: 0.606D-02-0.599D-02 0.362D+00 0.638D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.603D-02-0.596D-02 0.361D+00 0.639D+00 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.16D-05 MaxDP=1.27D-03 DE=-1.46D-04 OVMax= 1.54D-03 Cycle 5 Pass 1 IDiag 1: E= -305.696009713472 Delta-E= -0.000020147589 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -305.696009713472 IErMin= 5 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 8.59D-06 BMatP= 3.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.112D-02-0.842D-02 0.111D+00 0.358D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.156D+00 0.844D+00 Coeff: 0.111D-02-0.840D-02 0.110D+00 0.357D+00 0.540D+00 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=5.24D-04 DE=-2.01D-05 OVMax= 5.02D-04 SCF Done: E(RB+HF-LYP) = -305.696009713 A.U. after 5 cycles Convg = 0.1771D-04 -V/T = 2.0051 S**2 = 0.0000 KE= 3.041318908375D+02 PE=-9.762405242773D+02 EE= 2.399979969313D+02 Leave Link 502 at Thu Jul 21 16:48:33 2005, MaxMem= 30000000 cpu: 24.0 (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 -- -19.15700 -19.15216 -19.10349 -19.09427 -1.02567 Alpha occ. eigenvalues -- -1.02105 -0.97336 -0.96425 -0.54403 -0.53822 Alpha occ. eigenvalues -- -0.49117 -0.48190 -0.39884 -0.39286 -0.34532 Alpha occ. eigenvalues -- -0.33680 -0.32144 -0.31444 -0.26852 -0.25879 Alpha virt. eigenvalues -- -0.00499 0.04826 0.07961 0.09244 0.10651 Alpha virt. eigenvalues -- 0.13111 0.16454 0.19920 0.53250 0.55572 Alpha virt. eigenvalues -- 0.57267 0.58748 0.60006 0.61577 0.64223 Alpha virt. eigenvalues -- 0.67359 0.87755 0.88788 0.89768 0.91111 Alpha virt. eigenvalues -- 0.92942 0.94987 0.95748 0.96699 0.96911 Alpha virt. eigenvalues -- 1.00727 1.07053 1.09872 1.17894 1.20322 Alpha virt. eigenvalues -- 1.21113 1.23791 1.23914 1.24269 1.28141 Alpha virt. eigenvalues -- 1.30125 1.40893 1.41068 1.44659 1.45836 Alpha virt. eigenvalues -- 1.55087 1.59048 1.62493 1.63855 1.67438 Alpha virt. eigenvalues -- 1.69286 1.71159 1.75601 2.08512 2.09340 Alpha virt. eigenvalues -- 2.12295 2.13076 2.13863 2.14757 2.18118 Alpha virt. eigenvalues -- 2.18588 2.88789 2.89344 2.93016 2.93596 Alpha virt. eigenvalues -- 2.94019 2.94919 2.98277 2.99254 3.10488 Alpha virt. eigenvalues -- 3.10687 3.15165 3.16155 3.44175 3.46157 Alpha virt. eigenvalues -- 3.49330 3.50670 3.71608 3.73409 3.77817 Alpha virt. eigenvalues -- 3.78636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.543528 0.355168 0.350050 -0.000686 0.000036 0.000702 2 H 0.355168 0.545045 -0.044243 0.016212 -0.000973 -0.000724 3 H 0.350050 -0.044243 0.574797 -0.000389 0.000004 0.000885 4 O -0.000686 0.016212 -0.000389 7.529515 0.350030 0.332895 5 H 0.000036 -0.000973 0.000004 0.350030 0.549247 -0.033211 6 H 0.000702 -0.000724 0.000885 0.332895 -0.033211 0.572641 7 O -0.000144 0.001379 0.002576 -0.000700 -0.000161 0.007277 8 H 0.000042 -0.000234 -0.000135 0.005101 0.000102 0.000733 9 H 0.000277 0.000050 0.000112 -0.000097 -0.000002 -0.000015 10 O -0.000639 0.005169 -0.000097 -0.000175 0.000187 0.000034 11 H -0.000179 0.000247 -0.000012 0.004813 -0.000040 -0.000308 12 H 0.007439 -0.000435 -0.000010 0.000329 0.000045 -0.000080 7 8 9 10 11 12 1 O -0.000144 0.000042 0.000277 -0.000639 -0.000179 0.007439 2 H 0.001379 -0.000234 0.000050 0.005169 0.000247 -0.000435 3 H 0.002576 -0.000135 0.000112 -0.000097 -0.000012 -0.000010 4 O -0.000700 0.005101 -0.000097 -0.000175 0.004813 0.000329 5 H -0.000161 0.000102 -0.000002 0.000187 -0.000040 0.000045 6 H 0.007277 0.000733 -0.000015 0.000034 -0.000308 -0.000080 7 O 7.523494 0.339218 0.350050 -0.000616 -0.000428 0.016210 8 H 0.339218 0.564529 -0.034736 0.000481 0.000761 -0.000811 9 H 0.350050 -0.034736 0.549548 0.000038 0.000002 -0.000751 10 O -0.000616 0.000481 0.000038 7.551425 0.351563 0.356337 11 H -0.000428 0.000761 0.000002 0.351563 0.572495 -0.044749 12 H 0.016210 -0.000811 -0.000751 0.356337 -0.044749 0.542181 Mulliken atomic charges: 1 1 O -0.255595 2 H 0.123339 3 H 0.116463 4 O -0.236849 5 H 0.134735 6 H 0.119170 7 O -0.238156 8 H 0.124949 9 H 0.135524 10 O -0.263708 11 H 0.115834 12 H 0.124295 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.015793 2 H 0.000000 3 H 0.000000 4 O 0.017055 5 H 0.000000 6 H 0.000000 7 O 0.022317 8 H 0.000000 9 H 0.000000 10 O -0.023579 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 6699.7402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9687 Y= 7.7901 Z= -0.0077 Tot= 7.8501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8690 YY= -80.0892 ZZ= -27.8344 XY= -24.9752 XZ= 2.8481 YZ= -29.0788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.3952 YY= -40.8250 ZZ= 11.4298 XY= -24.9752 XZ= 2.8481 YZ= -29.0788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 146.5290 YYY= 604.4840 ZZZ= 313.4308 XYY= 281.7352 XXY= 157.5373 XXZ= 42.9762 XZZ= 95.5653 YZZ= 223.4527 YYZ= 299.4361 XYZ= 95.5376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1346.6906 YYYY= -4181.4664 ZZZZ= -2633.4095 XXXY= -1107.4816 XXXZ= -586.9510 YYYX= -2181.6019 YYYZ= -2261.6243 ZZZX= -1146.5738 ZZZY= -1697.4221 XXYY= -1409.8821 XXZZ= -644.6311 YYZZ= -1674.0565 XXYZ= -602.8500 YYXZ= -1091.0314 ZZXY= -790.5134 N-N= 1.264146267951D+02 E-N=-9.762438671844D+02 KE= 3.041318908375D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 21 16:48:34 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RB3LYP\CC-pVDZ\H8O4\USER\21-Jul-2005\0\\#P B3LYP/ CC-PVDZ SCFCYC=50 NOSYMM\\(H2O)4\\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\\Version=IA32L -G03RevC.02\HF=-305.6960097\RMSD=1.771e-05\Dipole=-0.3811114,3.0648773 ,-0.0030174\PG=C01 [X(H8O4)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 30.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:48:34 2005. 27.232u 3.660s 0:30.93 99.8% 0+0k 0+0io 4662pf+0w Files used were: ¹ç·× 0