Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o_3-rhf/Gau-2984.inp -scrdir=/work1/user/g03scratch/c11-h2o_3-rhf/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 2985. 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 RHF/cc-pVDZ scfcyc=50 NoSymm ------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/5=16,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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 16:33:30 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 16:33:30 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 16:33:31 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 16:33:31 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 16:33:32 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:33:32 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 16:33:33 2005, MaxMem= 30000000 cpu: 0.7 (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. 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 SCF Done: E(RHF) = -228.083053508 A.U. after 5 cycles Convg = 0.1889D-04 -V/T = 2.0008 S**2 = 0.0000 KE= 2.278977714882D+02 PE=-6.869410500609D+02 EE= 1.585720469032D+02 Leave Link 502 at Thu Jul 21 16:33:35 2005, MaxMem= 30000000 cpu: 1.3 (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 -- -20.56933 -20.56531 -20.52565 -1.35227 -1.34784 Alpha occ. eigenvalues -- -1.30877 -0.71572 -0.70826 -0.67020 -0.58371 Alpha occ. eigenvalues -- -0.57812 -0.54143 -0.51092 -0.50398 -0.46668 Alpha virt. eigenvalues -- 0.14004 0.19351 0.22370 0.25044 0.27363 Alpha virt. eigenvalues -- 0.32205 0.77133 0.79716 0.81133 0.83889 Alpha virt. eigenvalues -- 0.85758 0.89105 1.14222 1.16692 1.18122 Alpha virt. eigenvalues -- 1.19143 1.21642 1.23922 1.24841 1.26759 Alpha virt. eigenvalues -- 1.35281 1.42625 1.43810 1.46344 1.49007 Alpha virt. eigenvalues -- 1.50292 1.50754 1.65501 1.67083 1.69987 Alpha virt. eigenvalues -- 1.83968 1.87796 1.90984 1.92151 1.95926 Alpha virt. eigenvalues -- 1.98403 2.43218 2.43524 2.46761 2.46895 Alpha virt. eigenvalues -- 2.47815 2.52010 3.26572 3.27174 3.30949 Alpha virt. eigenvalues -- 3.31651 3.32141 3.35946 3.49162 3.49635 Alpha virt. eigenvalues -- 3.53337 3.84391 3.86566 3.89504 4.13202 Alpha virt. eigenvalues -- 4.15394 4.18945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.585498 0.371003 0.362477 -0.000542 0.000022 0.000506 2 H 0.371003 0.491796 -0.035576 0.011260 -0.000662 -0.001151 3 H 0.362477 -0.035576 0.526261 -0.000255 0.000004 0.000496 4 O -0.000542 0.011260 -0.000255 7.572775 0.362991 0.350893 5 H 0.000022 -0.000662 0.000004 0.362991 0.506021 -0.027978 6 H 0.000506 -0.001151 0.000496 0.350893 -0.027978 0.524605 7 O -0.000042 0.001634 0.001554 -0.000479 -0.000115 0.004757 8 H 0.000062 -0.000147 -0.000088 0.003346 0.000023 0.000375 9 H 0.000166 -0.000089 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 -0.000089 3 H 0.001554 -0.000088 0.000065 4 O -0.000479 0.003346 -0.000070 5 H -0.000115 0.000023 -0.000001 6 H 0.004757 0.000375 -0.000012 7 O 7.572998 0.359083 0.361084 8 H 0.359083 0.516918 -0.031807 9 H 0.361084 -0.031807 0.517553 Mulliken atomic charges: 1 1 O -0.319150 2 H 0.161933 3 H 0.145062 4 O -0.299920 5 H 0.159695 6 H 0.147510 7 O -0.300474 8 H 0.152235 9 H 0.153111 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.012155 2 H 0.000000 3 H 0.000000 4 O 0.007284 5 H 0.000000 6 H 0.000000 7 O 0.004871 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5370.5056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5695 Y= 6.2173 Z= 0.1018 Tot= 6.2442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5522 YY= -57.7649 ZZ= -21.8735 XY= -23.5452 XZ= 1.6649 YZ= -26.3605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.5113 YY= -28.7013 ZZ= 7.1900 XY= -23.5452 XZ= 1.6649 YZ= -26.3605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 121.1836 YYY= 394.0590 ZZZ= 268.6849 XYY= 240.1295 XXY= 139.6463 XXZ= 36.6148 XZZ= 82.8379 YZZ= 189.0057 YYZ= 251.2801 XYZ= 96.1392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1190.4896 YYYY= -2505.4747 ZZZZ= -2419.0968 XXXY= -977.6113 XXXZ= -513.7104 YYYX= -1734.8357 YYYZ= -1781.3214 ZZZX= -1041.0020 ZZZY= -1478.2493 XXYY= -1238.3723 XXZZ= -584.1211 YYZZ= -1423.2563 XXYZ= -572.6553 YYXZ= -1018.2234 ZZXY= -730.0200 N-N= 7.238817816163D+01 E-N=-6.869409308267D+02 KE= 2.278977714882D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 21 16:33:36 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RHF\CC-pVDZ\H6O3\USER\21-Jul-2005\0\\#P RHF/CC-PV DZ SCFCYC=50 NOSYMM\\(H2O)3\\0,1\O,0,-5.,-5.,-5.\H,0,-4.320037,-4.3200 37,-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,-4.320037 ,-1.820037,-2.5\H,0,-5.825822,-2.007336,-2.5\\Version=IA32L-G03RevC.02 \HF=-228.0830535\RMSD=1.889e-05\Dipole=-0.2240469,2.4460794,0.0400591\ PG=C01 [X(H6O3)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:33:37 2005. 3.251u 3.750s 0:07.00 100.0% 0+0k 0+0io 4549pf+0w Files used were: ¹ç·× 0