Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o-b3lyp/Gau-2737.inp -scrdir=/work1/user/g03scratch/c11-h2o-b3lyp/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 2738. 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 16:28:41 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l101.exe) --- H2O --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -5. -5. -5. H -4.32004 -4.32004 -5. H -5.82582 -4.50734 -5. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Jul 21 16:28:42 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961613 0.000000 3 H 0.961613 1.517389 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 808.7600988 435.5802556 283.1057671 Leave Link 202 at Thu Jul 21 16:28:42 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. 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1535680763 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 16:28:43 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= 24 RedAO= T NBF= 24 NBsUse= 24 1.00D-06 NBFU= 24 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 186 NPtTot= 23214 NUsed= 24058 NTot= 24074 NSgBfM= 25 25 25 25. Leave Link 302 at Thu Jul 21 16:28:43 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:28:44 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= -76.4677647758347 Leave Link 401 at Thu Jul 21 16:28:44 2005, MaxMem= 30000000 cpu: 0.1 (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. 24057 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 520611. IEnd= 29171 IEndB= 29171 NGot= 30000000 MDV= 29921091 LenX= 29921091 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= -76.3318076076344 DIIS: error= 6.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3318076076344 IErMin= 1 ErrMin= 6.06D-02 ErrMax= 6.06D-02 EMaxC= 1.00D-01 BMatC= 1.22D-01 BMatP= 1.22D-01 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.182 Goal= None Shift= 0.000 GapD= 0.182 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.00D-02 MaxDP=1.76D-01 OVMax= 2.14D-01 Cycle 2 Pass 1 IDiag 1: E= -76.3631310849618 Delta-E= -0.031323477327 Rises=F Damp=T DIIS: error= 1.52D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3631310849618 IErMin= 2 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 5.71D-03 BMatP= 1.22D-01 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: 0.169D+00 0.831D+00 Coeff-En: 0.289D+00 0.711D+00 Coeff: 0.187D+00 0.813D+00 Gap= 0.326 Goal= None Shift= 0.000 RMSDP=2.17D-03 MaxDP=2.07D-02 DE=-3.13D-02 OVMax= 1.20D-01 Cycle 3 Pass 1 IDiag 1: E= -76.4204425863530 Delta-E= -0.057311501391 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.4204425863530 IErMin= 3 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 9.17D-05 BMatP= 5.71D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.302D-01 0.375D-01 0.932D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.297D-01 0.369D-01 0.933D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=1.99D-03 DE=-5.73D-02 OVMax= 2.09D-03 Cycle 4 Pass 1 IDiag 1: E= -76.4205026783942 Delta-E= -0.000060092041 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.4205026783942 IErMin= 4 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 9.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.261D-02-0.154D-01 0.190D+00 0.823D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.260D-02-0.153D-01 0.189D+00 0.823D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=2.12D-04 DE=-6.01D-05 OVMax= 2.51D-04 Cycle 5 Pass 1 IDiag 1: E= -76.4205038186055 Delta-E= -0.000001140211 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.4205038186055 IErMin= 5 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-03-0.909D-03 0.601D-02 0.171D-01 0.977D+00 Coeff: 0.535D-03-0.909D-03 0.601D-02 0.171D-01 0.977D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=4.78D-05 DE=-1.14D-06 OVMax= 5.16D-05 SCF Done: E(RB+HF-LYP) = -76.4205038186 A.U. after 5 cycles Convg = 0.4475D-05 -V/T = 2.0049 S**2 = 0.0000 KE= 7.604869843620D+01 PE=-1.991958271616D+02 EE= 3.757305683049D+01 Leave Link 502 at Thu Jul 21 16:28:46 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 -- -19.12286 -0.99371 -0.51192 -0.36501 -0.28781 Alpha virt. eigenvalues -- 0.05113 0.12702 0.55797 0.61229 0.90189 Alpha virt. eigenvalues -- 0.91874 0.99528 1.20227 1.23341 1.42511 Alpha virt. eigenvalues -- 1.59283 1.66902 2.10765 2.14560 2.91988 Alpha virt. eigenvalues -- 2.96190 3.12958 3.46163 3.73514 Condensed to atoms (all electrons): 1 2 3 1 O 7.548596 0.354960 0.354959 2 H 0.354960 0.557240 -0.041456 3 H 0.354959 -0.041456 0.557239 Mulliken atomic charges: 1 1 O -0.258515 2 H 0.129256 3 H 0.129258 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): = 2673.0513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2365 Y= 1.9015 Z= 0.0000 Tot= 1.9161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9376 YY= -24.4535 ZZ= -6.9857 XY= -8.1812 XZ= 1.1826 YZ= -9.5073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1880 YY= -13.3279 ZZ= 4.1399 XY= -8.1812 XZ= 1.1826 YZ= -9.5073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.5852 YYY= 223.2233 ZZZ= 104.7861 XYY= 115.1887 XXY= 56.3454 XXZ= 9.6881 XZZ= 29.0870 YZZ= 81.8918 YYZ= 122.2674 XYZ= 40.9058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -528.8058 YYYY= -1753.1053 ZZZZ= -1052.6811 XXXY= -468.3807 XXXZ= -232.9258 YYYX= -1079.6453 YYYZ= -1116.1166 ZZZX= -495.4355 ZZZY= -753.0118 XXYY= -655.2029 XXZZ= -225.8732 YYZZ= -782.1399 XXYZ= -281.7271 YYXZ= -575.9435 ZZXY= -376.6850 N-N= 9.153568076290D+00 E-N=-1.991969935548D+02 KE= 7.604869843620D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 21 16:28:47 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RB3LYP\CC-pVDZ\H2O1\USER\21-Jul-2005\0\\#P B3LYP/ CC-PVDZ SCFCYC=50 NOSYMM\\H2O\\0,1\O,0,-5.,-5.,-5.\H,0,-4.320037,-4.32 0037,-5.\H,0,-5.825822,-4.507336,-5.\\Version=IA32L-G03RevC.02\HF=-76. 4205038\RMSD=4.475e-06\Dipole=-0.0930542,0.7480914,0.\PG=C02V [C2(O1), SGV(H2)]\\@ 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 6.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:28:48 2005. 2.644u 3.789s 0:06.44 99.6% 0+0k 0+0io 4661pf+0w Files used were: ¹ç·× 0