Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/c11-h2o-ccsdt/Gau-2807.inp -scrdir=/work1/user/g03scratch/c11-h2o-ccsdt/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 2808. 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 CCSD(T)/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; 8/6=7,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 21 16:29:53 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 16:29:53 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 --------------------------------------------------------------------- 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 16:29:54 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. 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1535680763 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Jul 21 16:29:54 2005, MaxMem= 30000000 cpu: 0.1 (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 Leave Link 302 at Thu Jul 21 16:29:55 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 21 16:29:55 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= -76.1185167148989 Leave Link 401 at Thu Jul 21 16:29:56 2005, MaxMem= 30000000 cpu: 0.1 (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= 496554. IEnd= 5114 IEndB= 5114 NGot= 30000000 MDV= 29945148 LenX= 29945148 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= -75.9374055361896 DIIS: error= 6.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.9374055361896 IErMin= 1 ErrMin= 6.07D-02 ErrMax= 6.07D-02 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.552 Goal= None Shift= 0.000 GapD= 0.552 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.22D-02 MaxDP=1.22D-01 OVMax= 1.31D-01 Cycle 2 Pass 1 IDiag 1: E= -75.9978022355453 Delta-E= -0.060396699356 Rises=F Damp=F DIIS: error= 4.00D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.9978022355453 IErMin= 2 ErrMin= 4.00D-02 ErrMax= 4.00D-02 EMaxC= 1.00D-01 BMatC= 4.25D-02 BMatP= 1.32D-01 IDIUse=3 WtCom= 6.00D-01 WtEn= 4.00D-01 Coeff-Com: 0.352D+00 0.648D+00 Coeff-En: 0.101D+00 0.899D+00 Coeff: 0.251D+00 0.749D+00 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=5.47D-03 MaxDP=5.68D-02 DE=-6.04D-02 OVMax= 4.91D-02 Cycle 3 Pass 1 IDiag 1: E= -76.0254865260812 Delta-E= -0.027684290536 Rises=F Damp=F DIIS: error= 6.62D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0254865260812 IErMin= 3 ErrMin= 6.62D-03 ErrMax= 6.62D-03 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 4.25D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02 Coeff-Com: -0.346D-01 0.111D+00 0.924D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.323D-01 0.103D+00 0.929D+00 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=9.01D-04 MaxDP=9.31D-03 DE=-2.77D-02 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: E= -76.0265467678506 Delta-E= -0.001060241769 Rises=F Damp=F DIIS: error= 8.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0265467678506 IErMin= 4 ErrMin= 8.13D-04 ErrMax= 8.13D-04 EMaxC= 1.00D-01 BMatC= 9.38D-06 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 Coeff-Com: 0.697D-02-0.511D-01-0.276D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.691D-02-0.507D-01-0.274D+00 0.132D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.51D-03 DE=-1.06D-03 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -76.0265599415540 Delta-E= -0.000013173703 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0265599415540 IErMin= 5 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 9.38D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.187D-03 0.250D-02 0.804D-02-0.182D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.186D-03 0.250D-02 0.803D-02-0.181D+00 0.117D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=2.77D-04 DE=-1.32D-05 OVMax= 3.82D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0265603537493 Delta-E= -0.000000412195 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0265603537493 IErMin= 6 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 7.17D-09 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.146D-02 0.931D-02-0.214D-01-0.234D+00 0.124D+01 Coeff: -0.287D-03 0.146D-02 0.931D-02-0.214D-01-0.234D+00 0.124D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=6.18D-05 DE=-4.12D-07 OVMax= 9.88D-05 Cycle 7 Pass 1 IDiag 1: E= -76.0265603723420 Delta-E= -0.000000018593 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0265603723420 IErMin= 7 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 7.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.692D-03-0.418D-02 0.152D-01 0.647D-01-0.512D+00 Coeff-Com: 0.144D+01 Coeff: 0.111D-03-0.692D-03-0.418D-02 0.152D-01 0.647D-01-0.512D+00 Coeff: 0.144D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.30D-05 DE=-1.86D-08 OVMax= 1.73D-05 Cycle 8 Pass 1 IDiag 1: E= -76.0265603730204 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0265603730204 IErMin= 8 ErrMin= 7.13D-07 ErrMax= 7.13D-07 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.177D-03 0.105D-02-0.471D-02-0.912D-02 0.114D+00 Coeff-Com: -0.457D+00 0.136D+01 Coeff: -0.254D-04 0.177D-03 0.105D-02-0.471D-02-0.912D-02 0.114D+00 Coeff: -0.457D+00 0.136D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.60D-06 DE=-6.78D-10 OVMax= 2.84D-06 Cycle 9 Pass 1 IDiag 1: E= -76.0265603730398 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 7.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0265603730398 IErMin= 9 ErrMin= 7.35D-08 ErrMax= 7.35D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 7.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-05-0.277D-04-0.164D-03 0.847D-03 0.787D-03-0.175D-01 Coeff-Com: 0.871D-01-0.362D+00 0.129D+01 Coeff: 0.365D-05-0.277D-04-0.164D-03 0.847D-03 0.787D-03-0.175D-01 Coeff: 0.871D-01-0.362D+00 0.129D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.49D-07 DE=-1.94D-11 OVMax= 3.85D-07 Cycle 10 Pass 1 IDiag 1: E= -76.0265603730401 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.44D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -76.0265603730401 IErMin=10 ErrMin= 9.44D-09 ErrMax= 9.44D-09 EMaxC= 1.00D-01 BMatC= 2.09D-15 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-06 0.290D-05 0.176D-04-0.113D-03 0.328D-04 0.185D-02 Coeff-Com: -0.115D-01 0.545D-01-0.258D+00 0.121D+01 Coeff: -0.326D-06 0.290D-05 0.176D-04-0.113D-03 0.328D-04 0.185D-02 Coeff: -0.115D-01 0.545D-01-0.258D+00 0.121D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=2.17D-08 DE=-2.70D-13 OVMax= 3.98D-08 SCF Done: E(RHF) = -76.0265603730 A.U. after 10 cycles Convg = 0.3433D-08 -V/T = 2.0007 S**2 = 0.0000 KE= 7.597248614525D+01 PE=-1.990490171366D+02 EE= 3.789640254206D+01 Leave Link 502 at Thu Jul 21 16:29:56 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. 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 5.42D-05 Largest core mixing into a valence orbital is 1.49D-05 Range of M.O.s used for correlation: 2 24 NBasis= 24 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19 Leave Link 801 at Thu Jul 21 16:29:57 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l804.exe) Closed-shell transformation, MDV= 30000000 ITran=7 ISComp=1. Estimate disk for full transformation 1153840 words. Compute canonical integrals, LenV= 29891870. 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 = 0.6289819881D-02 E2= -0.2538503683D-01 alpha-beta T2 = 0.3767953541D-01 E2= -0.1511988011D+00 beta-beta T2 = 0.6289819881D-02 E2= -0.2538503683D-01 ANorm= 0.1024821533D+01 E2= -0.2019688747D+00 EUMP2= -0.76228529247764D+02 Leave Link 804 at Thu Jul 21 16:29:58 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l913.exe) CIDS: MDV= 30000000. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** MP4(R+Q)= 0.18091148D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6617546D-01 conv= 1.00D-05. RLE energy= -0.2072468620 E3= -0.69602487D-02 EUMP3= -0.76235489497D+02 E4(DQ)= -0.16002757D-02 UMP4(DQ)= -0.76237089772D+02 E4(SDQ)= -0.22892642D-02 UMP4(SDQ)= -0.76237778761D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20711245 E(CORR)= -76.233672820 NORM(A)= 0.10263299D+01 Iteration Nr. 2 ********************** Norm of the A-vectors is 4.5444535D-02 conv= 1.00D-05. RLE energy= -0.2113090597 DE(Corr)= -0.21042822 E(CORR)= -76.236988592 Delta=-3.32D-03 NORM(A)= 0.10279426D+01 Iteration Nr. 3 ********************** Norm of the A-vectors is 1.2206708D-02 conv= 1.00D-05. RLE energy= -0.2115110362 DE(Corr)= -0.21131464 E(CORR)= -76.237875013 Delta=-8.86D-04 NORM(A)= 0.10281734D+01 Iteration Nr. 4 ********************** Norm of the A-vectors is 2.5018774D-03 conv= 1.00D-05. RLE energy= -0.2115346765 DE(Corr)= -0.21152224 E(CORR)= -76.238082618 Delta=-2.08D-04 NORM(A)= 0.10282087D+01 Iteration Nr. 5 ********************** Norm of the A-vectors is 7.2833490D-04 conv= 1.00D-05. RLE energy= -0.2115353976 DE(Corr)= -0.21153386 E(CORR)= -76.238094234 Delta=-1.16D-05 NORM(A)= 0.10282129D+01 Iteration Nr. 6 ********************** Norm of the A-vectors is 2.3033354D-04 conv= 1.00D-05. RLE energy= -0.2115341977 DE(Corr)= -0.21153475 E(CORR)= -76.238095120 Delta=-8.86D-07 NORM(A)= 0.10282137D+01 Iteration Nr. 7 ********************** Norm of the A-vectors is 5.9725401D-05 conv= 1.00D-05. RLE energy= -0.2115348715 DE(Corr)= -0.21153460 E(CORR)= -76.238094971 Delta= 1.49D-07 NORM(A)= 0.10282143D+01 Iteration Nr. 8 ********************** Norm of the A-vectors is 1.5061242D-05 conv= 1.00D-05. RLE energy= -0.2115346568 DE(Corr)= -0.21153465 E(CORR)= -76.238095019 Delta=-4.77D-08 NORM(A)= 0.10282143D+01 Iteration Nr. 9 ********************** Norm of the A-vectors is 3.1179561D-06 conv= 1.00D-05. RLE energy= -0.2115346406 DE(Corr)= -0.21153464 E(CORR)= -76.238095013 Delta= 5.77D-09 NORM(A)= 0.10282143D+01 Largest amplitude= 5.14D-02 T4(AAA)= -0.54764899D-04 T4(AAB)= -0.15170455D-02 T5(AAA)= 0.21344843D-05 T5(AAB)= 0.40985641D-04 Time for triples= 0.26 seconds. T4(CCSD)= -0.31436209D-02 T5(CCSD)= 0.86240250D-04 CCSD(T)= -0.76241152393D+02 Leave Link 913 at Thu Jul 21 16:29:59 2005, MaxMem= 30000000 cpu: 0.8 (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 -- -20.55138 -1.33475 -0.69634 -0.56645 -0.49296 Alpha virt. eigenvalues -- 0.18477 0.25565 0.78506 0.85173 1.16407 Alpha virt. eigenvalues -- 1.20024 1.25391 1.44225 1.47622 1.67201 Alpha virt. eigenvalues -- 1.86751 1.93205 2.44172 2.48008 3.28355 Alpha virt. eigenvalues -- 3.33337 3.50622 3.85859 4.14444 Condensed to atoms (all electrons): 1 2 3 1 O 7.581642 0.364176 0.364176 2 H 0.364176 0.514202 -0.033375 3 H 0.364176 -0.033375 0.514201 Mulliken atomic charges: 1 1 O -0.309995 2 H 0.154997 3 H 0.154997 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): = 2673.8926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2550 Y= 2.0498 Z= 0.0000 Tot= 2.0656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5966 YY= -25.8689 ZZ= -7.0430 XY= -8.8193 XZ= 1.2748 YZ= -10.2489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9062 YY= -14.3661 ZZ= 4.4598 XY= -8.8193 XZ= 1.2748 YZ= -10.2489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.7741 YYY= 233.5625 ZZZ= 105.6443 XYY= 121.7162 XXY= 58.4416 XXZ= 7.9828 XZZ= 28.9067 YZZ= 85.9280 YYZ= 129.3444 XYZ= 44.0965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -494.0131 YYYY= -1821.5160 ZZZZ= -1061.3044 XXXY= -470.1213 XXXZ= -213.8707 YYYX= -1128.5057 YYYZ= -1167.8123 ZZZX= -497.3417 ZZZY= -776.4764 XXYY= -683.0438 XXZZ= -218.6796 YYZZ= -819.3613 XXYZ= -292.2081 YYXZ= -608.5809 ZZXY= -394.2503 N-N= 9.153568076290D+00 E-N=-1.990490172739D+02 KE= 7.597248614525D+01 Leave Link 601 at Thu Jul 21 16:29:59 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\SP\RCCSD(T)-FC\CC-pVDZ\H2O1\USER\21-Jul-2005\0\\#P C CSD(T)/CC-PVDZ SCFCYC=50 NOSYMM\\H2O\\0,1\O,0,-5.,-5.,-5.\H,0,-4.32003 7,-4.320037,-5.\H,0,-5.825822,-4.507336,-5.\\Version=IA32L-G03RevC.02\ HF=-76.0265604\MP2=-76.2285292\MP3=-76.2354895\MP4D=-76.2388989\MP4DQ= -76.2370898\MP4SDQ=-76.2377788\CCSD=-76.238095\CCSD(T)=-76.2411524\RMS D=3.433e-09\PG=C02V [C2(O1),SGV(H2)]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 21 16:30:00 2005. 1.865u 5.298s 0:07.43 96.2% 0+0k 0+0io 6142pf+0w Files used were: ¹ç·× 0