Entering Gaussian System, Link 0=g09 Initial command: /usr/local/gaussian/g09/l1.exe /scratch/sameera/8319/Gau-30251.inp -scrdir=/scratch/sameera/8319/ Entering Link 1 = /usr/local/gaussian/g09/l1.exe PID= 30252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 18-Sep-2011 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %Mem=8000MB %Chk=ccsdt ---------------------------------------------------------------------- #p ccsd(t)/aug-cc-pvdz nosymm # scf(maxcyc=100) gfinput gfprint pop=fu ll ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=16,7=10,11=9,16=1,24=110,25=1,30=1/1,2,3; 4//1; 5/5=2,7=100,38=5/2; 8/6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Sun Sep 18 15:25:57 2011, MaxMem= 1048576000 cpu: 0.4 (Enter /usr/local/gaussian/g09/l101.exe) -------- opt freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.22422 0.32138 0. H 0.13244 -0.68743 0. H 0.13246 0.82577 0.87365 H 0.13246 0.82577 -0.87365 H -1.29422 0.32139 0. NAtoms= 5 NQM= 5 NQMF= 0 NMic= 0 NMicF= 0 NTot= 5. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 12 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sun Sep 18 15:25:57 2011, MaxMem= 1048576000 cpu: 0.8 (Enter /usr/local/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224215 0.321375 0.000000 2 1 0 0.132439 -0.687435 0.000000 3 1 0 0.132458 0.825773 0.873652 4 1 0 0.132458 0.825773 -0.873652 5 1 0 -1.294215 0.321388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747302 1.747303 0.000000 5 H 1.070000 1.747303 1.747303 1.747303 0.000000 Symmetry turned off by external request. Stoichiometry CH4 Framework group T[O(C),4C3(H)] Deg. of freedom 1 Full point group T NOp 12 Rotational constants (GHZ): 164.2463955 164.2463787 164.2463216 Leave Link 202 at Sun Sep 18 15:25:57 2011, MaxMem= 1048576000 cpu: 0.0 (Enter /usr/local/gaussian/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 53 were deleted. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 S 7 1.00 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 S 1 1.00 0.000000000000 0.1596000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4690000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 P 1 1.00 0.000000000000 0.1517000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4041000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1510000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 S 1 1.00 0.000000000000 0.1220000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2974000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7270000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1410000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 S 1 1.00 0.000000000000 0.1220000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2974000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7270000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1410000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 S 1 1.00 0.000000000000 0.1220000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2974000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7270000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1410000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 S 1 1.00 0.000000000000 0.1220000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2974000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7270000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1410000000D+00 0.1000000000D+01 **** AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 -0.423705398419 0.607311076107 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 -0.423705398419 0.607311076107 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 -0.423705398419 0.607311076107 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.423705398419 0.607311076107 0.000000000000 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 -0.423705398419 0.607311076107 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 -0.423705398419 0.607311076107 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 -0.423705398419 0.607311076107 0.000000000000 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 -0.423705398419 0.607311076107 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 -0.423705398419 0.607311076107 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.250273779464 -1.299063544010 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.250273779464 -1.299063544010 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.250273779464 -1.299063544010 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.250273779464 -1.299063544010 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.250273779464 -1.299063544010 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 0.250308588219 1.560485517130 1.650962070585 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 16 S 1 bf 34 - 34 0.250308588219 1.560485517130 1.650962070585 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 0.250308588219 1.560485517130 1.650962070585 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 0.250308588219 1.560485517130 1.650962070585 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 0.250308588219 1.560485517130 1.650962070585 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 20 S 3 bf 42 - 42 0.250308588219 1.560485517130 -1.650962070585 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 21 S 1 bf 43 - 43 0.250308588219 1.560485517130 -1.650962070585 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 22 S 1 bf 44 - 44 0.250308588219 1.560485517130 -1.650962070585 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 23 P 1 bf 45 - 47 0.250308588219 1.560485517130 -1.650962070585 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 24 P 1 bf 48 - 50 0.250308588219 1.560485517130 -1.650962070585 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 25 S 3 bf 51 - 51 -2.445712360607 0.607336001595 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 26 S 1 bf 52 - 52 -2.445712360607 0.607336001595 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 27 S 1 bf 53 - 53 -2.445712360607 0.607336001595 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 28 P 1 bf 54 - 56 -2.445712360607 0.607336001595 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 29 P 1 bf 57 - 59 -2.445712360607 0.607336001595 0.000000000000 0.1410000000D+00 0.1000000000D+01 Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 59 basis functions, 87 primitive gaussians, 61 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.6865180009 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Sep 18 15:25:57 2011, MaxMem= 1048576000 cpu: 0.8 (Enter /usr/local/gaussian/g09/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= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 Leave Link 302 at Sun Sep 18 15:25:57 2011, MaxMem= 1048576000 cpu: 1.3 (Enter /usr/local/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Sep 18 15:25:57 2011, MaxMem= 1048576000 cpu: 0.3 (Enter /usr/local/gaussian/g09/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -40.3817519059530 Leave Link 401 at Sun Sep 18 15:25:58 2011, MaxMem= 1048576000 cpu: 1.8 (Enter /usr/local/gaussian/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 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 ints in memory in canonical form, NReq=2632549. IEnd= 23649 IEndB= 23649 NGot= 1048576000 MDV= 1046777420 LenX= 1046777420 LenY= 1046773258 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= -40.0671033015943 DIIS: error= 4.59D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -40.0671033015943 IErMin= 1 ErrMin= 4.59D-02 ErrMax= 4.59D-02 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 IDIUse=3 WtCom= 5.41D-01 WtEn= 4.59D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.521 Goal= None Shift= 0.000 GapD= 0.521 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.01D-02 MaxDP=1.39D-01 OVMax= 1.49D-01 Cycle 2 Pass 1 IDiag 1: E= -40.1788295312936 Delta-E= -0.111726229699 Rises=F Damp=F DIIS: error= 2.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -40.1788295312936 IErMin= 2 ErrMin= 2.33D-02 ErrMax= 2.33D-02 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 1.34D-01 IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 Coeff-Com: 0.263D+00 0.737D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.202D+00 0.798D+00 Gap= 0.596 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=3.51D-02 DE=-1.12D-01 OVMax= 4.42D-02 Cycle 3 Pass 1 IDiag 1: E= -40.1982116458899 Delta-E= -0.019382114596 Rises=F Damp=F DIIS: error= 1.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -40.1982116458899 IErMin= 3 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 2.70D-04 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: -0.365D-01 0.177D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.359D-01 0.173D-01 0.102D+01 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=2.93D-04 MaxDP=4.82D-03 DE=-1.94D-02 OVMax= 6.34D-03 Cycle 4 Pass 1 IDiag 1: E= -40.1985665983103 Delta-E= -0.000354952420 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -40.1985665983103 IErMin= 4 ErrMin= 4.36D-04 ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 2.70D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.113D-01-0.197D-01-0.407D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.113D-01-0.196D-01-0.405D+00 0.141D+01 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=5.50D-04 DE=-3.55D-04 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -40.1985782901349 Delta-E= -0.000011691825 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -40.1985782901349 IErMin= 5 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.380D-02 0.798D-01-0.325D+00 0.124D+01 Coeff: -0.206D-02 0.380D-02 0.798D-01-0.325D+00 0.124D+01 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=7.24D-05 DE=-1.17D-05 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: E= -40.1985783584161 Delta-E= -0.000000068281 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -40.1985783584161 IErMin= 6 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.312D-03-0.714D-02 0.298D-01-0.140D+00 0.112D+01 Coeff: 0.188D-03-0.312D-03-0.714D-02 0.298D-01-0.140D+00 0.112D+01 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.31D-05 DE=-6.83D-08 OVMax= 6.34D-06 Cycle 7 Pass 1 IDiag 1: E= -40.1985783586591 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -40.1985783586591 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05-0.106D-04-0.104D-03 0.412D-03-0.734D-03-0.148D+00 Coeff-Com: 0.115D+01 Coeff: 0.167D-05-0.106D-04-0.104D-03 0.412D-03-0.734D-03-0.148D+00 Coeff: 0.115D+01 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=3.52D-06 DE=-2.43D-10 OVMax= 9.79D-07 Cycle 8 Pass 1 IDiag 1: E= -40.1985783586637 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -40.1985783586637 IErMin= 8 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 3.40D-15 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-07 0.885D-06 0.536D-05-0.279D-04 0.878D-04 0.194D-01 Coeff-Com: -0.165D+00 0.115D+01 Coeff: 0.596D-07 0.885D-06 0.536D-05-0.279D-04 0.878D-04 0.194D-01 Coeff: -0.165D+00 0.115D+01 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=5.70D-08 DE=-4.60D-12 OVMax= 2.68D-08 SCF Done: E(RHF) = -40.1985783587 A.U. after 8 cycles Convg = 0.6235D-08 -V/T = 1.9991 KE= 4.023289449186D+01 PE=-1.203940721270D+02 EE= 2.627608127548D+01 Leave Link 502 at Sun Sep 18 15:25:58 2011, MaxMem= 1048576000 cpu: 1.8 (Enter /usr/local/gaussian/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.06D-04 Largest core mixing into a valence orbital is 3.37D-05 Range of M.O.s used for correlation: 2 59 NBasis= 59 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 **** Warning!!: The largest alpha MO coefficient is 0.19554463D+02 Leave Link 801 at Sun Sep 18 15:25:59 2011, MaxMem= 1048576000 cpu: 2.6 (Enter /usr/local/gaussian/g09/l804.exe) Closed-shell transformation, MDV= 1048576000 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 1048349478 LASXX= 365655 LTotXX= 365655 LenRXX= 365655 LTotAB= 384526 MaxLAS= 438712 LenRXY= 438712 NonZer= 731310 LenScr= 1645056 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2449423 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 8 JobTyp=0 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5715273911D-02 E2= -0.1593530293D-01 alpha-beta T2 = 0.4459296127D-01 E2= -0.1351390998D+00 beta-beta T2 = 0.5715273911D-02 E2= -0.1593530293D-01 ANorm= 0.1027630045D+01 E2 = -0.1670097057D+00 EUMP2 = -0.40365588064343D+02 Leave Link 804 at Sun Sep 18 15:26:00 2011, MaxMem= 1048576000 cpu: 1.8 (Enter /usr/local/gaussian/g09/l913.exe) CIDS: MDV= 1048576000. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. R2 and R3 integrals will be kept in memory, NReq= 4397772. 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. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. MP4(R+Q)= 0.29072755D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.9614482D-01 conv= 1.00D-05. RLE energy= -0.1863713998 E3= -0.20270139D-01 EUMP3= -0.40385858203D+02 E4(DQ)= -0.19026185D-02 UMP4(DQ)= -0.40387760822D+02 E4(SDQ)= -0.25204477D-02 UMP4(SDQ)= -0.40388378651D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.18435996 E(Corr)= -40.382938318 NORM(A)= 0.10349599D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Norm of the A-vectors is 4.8414121D-02 conv= 1.00D-05. RLE energy= -0.1898210723 DE(Corr)= -0.18892070 E(CORR)= -40.387499054 Delta=-4.56D-03 NORM(A)= 0.10368308D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3388701D-02 conv= 1.00D-05. RLE energy= -0.1900320756 DE(Corr)= -0.18985107 E(CORR)= -40.388429430 Delta=-9.30D-04 NORM(A)= 0.10371095D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1023075D-03 conv= 1.00D-05. RLE energy= -0.1900666611 DE(Corr)= -0.19004885 E(CORR)= -40.388627212 Delta=-1.98D-04 NORM(A)= 0.10371514D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Norm of the A-vectors is 8.0937489D-04 conv= 1.00D-05. RLE energy= -0.1900637611 DE(Corr)= -0.19006269 E(CORR)= -40.388641051 Delta=-1.38D-05 NORM(A)= 0.10371512D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0522759D-04 conv= 1.00D-05. RLE energy= -0.1900619338 DE(Corr)= -0.19006301 E(CORR)= -40.388641365 Delta=-3.14D-07 NORM(A)= 0.10371502D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Norm of the A-vectors is 4.9880110D-05 conv= 1.00D-05. RLE energy= -0.1900629270 DE(Corr)= -0.19006283 E(CORR)= -40.388641186 Delta= 1.79D-07 NORM(A)= 0.10371504D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2785074D-05 conv= 1.00D-05. RLE energy= -0.1900628724 DE(Corr)= -0.19006288 E(CORR)= -40.388641242 Delta=-5.63D-08 NORM(A)= 0.10371504D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 20 NAB= 10 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6427182D-06 conv= 1.00D-05. RLE energy= -0.1900629088 DE(Corr)= -0.19006290 E(CORR)= -40.388641263 Delta=-2.10D-08 NORM(A)= 0.10371504D+01 CI/CC converged in 9 iterations to DelEn=-2.10D-08 Conv= 1.00D-07 ErrA1= 3.64D-06 Conv= 1.00D-05 Largest amplitude= 2.78D-02 T4(AAA)= -0.75539791D-04 T4(AAB)= -0.21582469D-02 T5(AAA)= 0.17086425D-05 T5(AAB)= 0.48546137D-04 Time for triples= 3.07 seconds. T4(CCSD)= -0.44675734D-02 T5(CCSD)= 0.10050956D-03 CCSD(T)= -0.40393008327D+02 Leave Link 913 at Sun Sep 18 15:26:05 2011, MaxMem= 1048576000 cpu: 33.5 (Enter /usr/local/gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.20633 -0.95178 -0.54880 -0.54880 -0.54880 Alpha virt. eigenvalues -- 0.03711 0.06353 0.06353 0.06353 0.14660 Alpha virt. eigenvalues -- 0.14660 0.14660 0.17465 0.30401 0.30401 Alpha virt. eigenvalues -- 0.30401 0.30710 0.30710 0.42525 0.43996 Alpha virt. eigenvalues -- 0.43996 0.43996 0.52596 0.52596 0.52596 Alpha virt. eigenvalues -- 0.56845 0.61022 0.61022 0.61022 0.66884 Alpha virt. eigenvalues -- 0.66884 0.66884 0.73517 0.73517 0.99680 Alpha virt. eigenvalues -- 0.99680 0.99680 1.14685 1.33960 1.33960 Alpha virt. eigenvalues -- 1.33960 1.74298 1.74298 1.90302 1.90302 Alpha virt. eigenvalues -- 1.90302 1.98445 2.23797 2.23797 2.23797 Alpha virt. eigenvalues -- 2.31074 2.31074 2.31074 2.66723 2.66723 Alpha virt. eigenvalues -- 2.88910 2.97309 2.97309 2.97309 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.20633 -0.95178 -0.54880 -0.54880 -0.54880 1 1 C 1S 0.99754 -0.18830 0.00000 0.00000 0.00000 2 2S 0.02117 0.37043 0.00000 0.00000 0.00000 3 3S -0.03084 0.08885 0.00000 0.00000 0.00000 4 4S -0.00897 -0.00885 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.39307 0.17285 6 5PY 0.00000 0.00000 0.00000 -0.17285 0.39307 7 5PZ 0.00000 0.00000 0.42940 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.08366 0.03679 9 6PY 0.00000 0.00000 0.00000 -0.03679 0.08366 10 6PZ 0.00000 0.00000 0.09139 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.01568 -0.00690 12 7PY 0.00000 0.00000 0.00000 0.00690 -0.01568 13 7PZ 0.00000 0.00000 -0.01713 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00484 0.02375 15 8D+1 0.00000 0.00000 0.01616 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.02285 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.02678 0.00070 18 8D-2 0.00000 0.00000 0.00000 -0.00650 0.01479 19 9D 0 0.00000 0.00000 0.00000 -0.00549 -0.02693 20 9D+1 0.00000 0.00000 -0.01832 0.00000 0.00000 21 9D-1 0.00000 0.00000 -0.02591 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.03037 -0.00080 23 9D-2 0.00000 0.00000 0.00000 0.00737 -0.01677 24 2 H 1S 0.00043 0.19191 0.00000 0.27342 -0.29109 25 2S 0.00770 0.05516 0.00000 0.24315 -0.25886 26 3S 0.00085 0.00188 0.00000 0.02456 -0.02615 27 4PX 0.00011 -0.00886 0.00000 0.00472 0.01428 28 4PY -0.00030 0.02506 0.00000 0.01730 -0.01159 29 4PZ 0.00000 0.00000 0.01402 0.00000 0.00000 30 5PX -0.00076 -0.00628 0.00000 -0.01946 0.01237 31 5PY 0.00216 0.01777 0.00000 0.04179 -0.04744 32 5PZ 0.00000 0.00000 -0.00606 0.00000 0.00000 33 3 H 1S 0.00043 0.19191 0.32608 0.04608 0.22592 34 2S 0.00770 0.05516 0.28998 0.04098 0.20091 35 3S 0.00085 0.00188 0.02929 0.00414 0.02030 36 4PX 0.00011 -0.00886 -0.00967 0.01147 -0.00106 37 4PY 0.00015 -0.01253 -0.01368 -0.00758 0.00336 38 4PZ 0.00026 -0.02170 -0.00967 -0.00335 -0.01641 39 5PX -0.00076 -0.00628 -0.01659 -0.00790 -0.01394 40 5PY -0.00108 -0.00889 -0.02346 -0.00087 -0.02181 41 5PZ -0.00187 -0.01539 -0.04670 -0.00574 -0.02816 42 4 H 1S 0.00043 0.19191 -0.32608 0.04608 0.22592 43 2S 0.00770 0.05516 -0.28998 0.04098 0.20091 44 3S 0.00085 0.00188 -0.02929 0.00414 0.02030 45 4PX 0.00011 -0.00886 0.00967 0.01147 -0.00106 46 4PY 0.00015 -0.01253 0.01368 -0.00758 0.00336 47 4PZ -0.00026 0.02170 -0.00967 0.00335 0.01641 48 5PX -0.00076 -0.00628 0.01659 -0.00790 -0.01394 49 5PY -0.00108 -0.00889 0.02346 -0.00087 -0.02181 50 5PZ 0.00187 0.01539 -0.04670 0.00574 0.02816 51 5 H 1S 0.00043 0.19191 0.00000 -0.36558 -0.16075 52 2S 0.00770 0.05516 0.00000 -0.32511 -0.14296 53 3S 0.00085 0.00188 0.00000 -0.03284 -0.01444 54 4PX -0.00032 0.02658 0.00000 -0.01970 -0.00866 55 4PY 0.00000 0.00000 0.00000 -0.00564 0.01284 56 4PZ 0.00000 0.00000 0.01402 0.00000 0.00000 57 5PX 0.00229 0.01885 0.00000 -0.06135 -0.02698 58 5PY 0.00000 0.00000 0.00000 0.00244 -0.00555 59 5PZ 0.00000 0.00000 -0.00606 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.03711 0.06353 0.06353 0.06353 0.14660 1 1 C 1S -0.03767 0.00000 0.00000 0.00000 0.00000 2 2S 0.02691 0.00000 0.00000 0.00000 0.00000 3 3S 1.04715 0.00000 0.00000 0.00000 0.00000 4 4S 3.51640 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.06323 0.02546 -0.03820 6 5PY 0.00000 0.00000 -0.02546 0.06323 -0.07452 7 5PZ 0.00000 0.06817 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.11045 0.04448 0.71566 9 6PY 0.00000 0.00000 -0.04448 0.11045 1.39604 10 6PZ 0.00000 0.11907 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 1.41008 0.56783 1.84366 12 7PY 0.00000 0.00000 -0.56783 1.41008 3.59644 13 7PZ 0.00000 1.52012 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00014 0.00061 -0.00831 15 8D+1 0.00000 0.00042 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00059 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.00069 0.00004 0.00031 18 8D-2 0.00000 0.00000 -0.00016 0.00039 -0.00498 19 9D 0 0.00000 0.00000 -0.00722 -0.03047 0.28532 20 9D+1 0.00000 -0.02088 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.02952 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.03456 -0.00200 -0.01057 23 9D-2 0.00000 0.00000 0.00780 -0.01937 0.17099 24 2 H 1S 0.00623 0.00000 0.01948 -0.02209 0.08735 25 2S -0.53363 0.00000 0.00540 -0.00613 2.43433 26 3S -0.88676 0.00000 -3.39427 3.84937 4.08532 27 4PX -0.00019 0.00000 0.00170 0.00597 -0.00126 28 4PY 0.00054 0.00000 0.00766 -0.00589 0.01346 29 4PZ 0.00000 0.00555 0.00000 0.00000 0.00000 30 5PX 0.03492 0.00000 -0.05130 -0.05946 -0.26107 31 5PY -0.09878 0.00000 -0.04060 0.00445 0.44400 32 5PZ 0.00000 -0.08252 0.00000 0.00000 0.00000 33 3 H 1S 0.00623 0.02405 0.00392 0.01655 -0.07268 34 2S -0.53363 0.00667 0.00109 0.00459 -2.02545 35 3S -0.88676 -4.19036 -0.68320 -2.88320 -3.39913 36 4PX -0.00019 -0.00425 0.00445 -0.00085 0.00484 37 4PY -0.00027 -0.00601 -0.00305 0.00101 0.00796 38 4PZ -0.00046 -0.00486 -0.00170 -0.00716 0.00679 39 5PX 0.03493 0.03118 -0.07146 -0.00937 0.10436 40 5PY 0.04939 0.04409 0.03801 -0.04621 0.11453 41 5PZ 0.08555 -0.00616 0.01245 0.05254 0.40653 42 4 H 1S 0.00623 -0.02405 0.00392 0.01655 -0.07268 43 2S -0.53363 -0.00667 0.00109 0.00459 -2.02545 44 3S -0.88676 4.19037 -0.68318 -2.88319 -3.39913 45 4PX -0.00019 0.00425 0.00445 -0.00085 0.00484 46 4PY -0.00027 0.00601 -0.00305 0.00101 0.00796 47 4PZ 0.00046 -0.00486 0.00170 0.00716 -0.00679 48 5PX 0.03493 -0.03118 -0.07146 -0.00937 0.10436 49 5PY 0.04939 -0.04409 0.03801 -0.04621 0.11453 50 5PZ -0.08555 -0.00616 -0.01245 -0.05254 -0.40652 51 5 H 1S 0.00623 0.00000 -0.02732 -0.01100 0.05801 52 2S -0.53363 0.00000 -0.00758 -0.00305 1.61657 53 3S -0.88676 -0.00001 4.76064 1.91702 2.71294 54 4PX 0.00057 0.00000 -0.00933 -0.00376 0.00871 55 4PY 0.00000 0.00000 -0.00207 0.00514 0.00404 56 4PZ 0.00000 0.00555 0.00000 0.00000 0.00000 57 5PX -0.10478 0.00000 0.02971 0.01196 0.33577 58 5PY 0.00000 0.00000 0.03082 -0.07655 -0.12018 59 5PZ 0.00000 -0.08252 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.14660 0.14660 0.17465 0.30401 0.30401 1 1 C 1S 0.00000 0.00000 0.04288 0.00000 0.00000 2 2S 0.00000 0.00000 -0.28099 0.00000 0.00000 3 3S 0.00000 0.00000 2.62546 0.00000 0.00000 4 4S 0.00000 0.00000 8.27078 0.00000 0.00000 5 5PX -0.07452 0.00000 0.00000 -0.17292 0.00000 6 5PY 0.03820 0.00000 0.00000 -0.20816 0.00000 7 5PZ 0.00000 0.08374 0.00000 0.00000 0.27061 8 6PX 1.39604 -0.00003 0.00000 -0.56034 0.00000 9 6PY -0.71566 0.00001 0.00000 -0.67451 0.00000 10 6PZ -0.00003 -1.56879 0.00000 0.00000 0.87690 11 7PX 3.59644 -0.00007 0.00000 0.62082 0.00000 12 7PY -1.84366 0.00004 0.00000 0.74732 0.00000 13 7PZ -0.00008 -4.04147 0.00000 0.00000 -0.97154 14 8D 0 -0.00119 0.00000 0.00000 0.02629 0.00000 15 8D+1 0.00000 0.00560 0.00000 0.00000 -0.01758 16 8D-1 0.00000 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0.00000 0.00000 0.00000 50 5PZ -0.00051 0.00016 -0.00480 -0.00762 -0.00032 51 5 H 1S -0.00208 0.00000 -0.00208 -0.01731 -0.00198 52 2S -0.00377 0.00000 -0.01731 -0.04005 -0.00451 53 3S -0.00016 0.00000 -0.00198 -0.00451 -0.00072 54 4PX 0.00002 0.00000 0.00031 -0.00027 -0.00001 55 4PY -0.00003 0.00000 0.00013 0.00021 0.00001 56 4PZ 0.00000 -0.00002 0.00039 0.00062 0.00002 57 5PX -0.00063 0.00000 -0.00368 -0.00631 -0.00027 58 5PY 0.00017 0.00000 -0.00028 -0.00033 -0.00001 59 5PZ 0.00000 0.00003 -0.00084 -0.00099 -0.00004 36 37 38 39 40 36 4PX 0.00061 37 4PY 0.00000 0.00083 38 4PZ 0.00000 0.00000 0.00169 39 5PX 0.00013 0.00000 0.00000 0.00114 40 5PY 0.00000 0.00034 0.00000 0.00000 0.00221 41 5PZ 0.00000 0.00000 0.00118 0.00000 0.00000 42 4 H 1S 0.00000 0.00000 0.00082 0.00000 0.00000 43 2S 0.00000 0.00000 0.00056 0.00000 0.00000 44 3S 0.00000 0.00000 0.00001 0.00000 0.00000 45 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000 46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00007 47 4PZ 0.00000 0.00000 0.00017 0.00000 0.00000 48 5PX -0.00005 0.00000 0.00000 0.00002 0.00000 49 5PY 0.00000 -0.00007 0.00000 0.00000 0.00001 50 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000 51 5 H 1S 0.00079 0.00001 0.00003 -0.00272 -0.00052 52 2S 0.00101 -0.00011 -0.00034 -0.00386 -0.00094 53 3S 0.00002 0.00000 -0.00001 -0.00016 -0.00004 54 4PX 0.00007 0.00002 0.00005 -0.00002 0.00000 55 4PY 0.00001 0.00000 0.00001 0.00002 -0.00006 56 4PZ 0.00002 0.00001 0.00001 0.00006 0.00003 57 5PX 0.00016 -0.00002 -0.00007 -0.00002 -0.00016 58 5PY -0.00001 -0.00001 -0.00001 -0.00002 0.00010 59 5PZ -0.00002 -0.00001 0.00001 -0.00006 -0.00003 41 42 43 44 45 41 5PZ 0.00649 42 4 H 1S -0.00480 0.39264 43 2S -0.00762 0.20878 0.25847 44 3S -0.00032 0.00892 0.01818 0.00258 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00061 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00015 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00013 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PZ -0.00056 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00156 -0.00208 -0.01731 -0.00198 0.00079 52 2S -0.00282 -0.01731 -0.04005 -0.00451 0.00101 53 3S -0.00012 -0.00198 -0.00451 -0.00072 0.00002 54 4PX 0.00001 0.00031 -0.00027 -0.00001 0.00007 55 4PY 0.00003 0.00013 0.00021 0.00001 0.00001 56 4PZ -0.00006 0.00039 0.00062 0.00002 0.00002 57 5PX -0.00048 -0.00368 -0.00631 -0.00027 0.00016 58 5PY -0.00003 -0.00028 -0.00033 -0.00001 -0.00001 59 5PZ 0.00016 -0.00084 -0.00099 -0.00004 -0.00002 46 47 48 49 50 46 4PY 0.00083 47 4PZ 0.00000 0.00169 48 5PX 0.00000 0.00000 0.00114 49 5PY 0.00034 0.00000 0.00000 0.00221 50 5PZ 0.00000 0.00118 0.00000 0.00000 0.00649 51 5 H 1S 0.00001 0.00003 -0.00272 -0.00052 -0.00156 52 2S -0.00011 -0.00034 -0.00386 -0.00094 -0.00282 53 3S 0.00000 -0.00001 -0.00016 -0.00004 -0.00012 54 4PX 0.00002 0.00005 -0.00002 0.00000 0.00001 55 4PY 0.00000 0.00001 0.00002 -0.00006 0.00003 56 4PZ 0.00001 0.00001 0.00006 0.00003 -0.00006 57 5PX -0.00002 -0.00007 -0.00002 -0.00016 -0.00048 58 5PY -0.00001 -0.00001 -0.00002 0.00010 -0.00003 59 5PZ -0.00001 0.00001 -0.00006 -0.00003 0.00016 51 52 53 54 55 51 5 H 1S 0.39264 52 2S 0.20878 0.25847 53 3S 0.00892 0.01818 0.00258 54 4PX 0.00000 0.00000 0.00000 0.00234 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00039 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PX 0.00000 0.00000 0.00000 0.00182 0.00000 58 5PY 0.00000 0.00000 0.00000 0.00000 -0.00008 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 56 4PZ 0.00039 57 5PX 0.00000 0.00971 58 5PY 0.00000 0.00000 0.00007 59 5PZ -0.00008 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 C 1S 1.99915 2 2S 0.64983 3 3S 0.15588 4 4S -0.01311 5 5PX 0.69108 6 5PY 0.69108 7 5PZ 0.69108 8 6PX 0.15334 9 6PY 0.15334 10 6PZ 0.15334 11 7PX -0.01394 12 7PY -0.01394 13 7PZ -0.01394 14 8D 0 0.01047 15 8D+1 0.00465 16 8D-1 0.00931 17 8D+2 0.01280 18 8D-2 0.00465 19 9D 0 -0.01163 20 9D+1 -0.00517 21 9D-1 -0.01034 22 9D+2 -0.01422 23 9D-2 -0.00517 24 2 H 1S 0.77092 25 2S 0.39333 26 3S 0.00926 27 4PX 0.00764 28 4PY 0.01926 29 4PZ 0.00598 30 5PX -0.00692 31 5PY -0.01309 32 5PZ -0.00604 33 3 H 1S 0.77092 34 2S 0.39333 35 3S 0.00926 36 4PX 0.00764 37 4PY 0.00930 38 4PZ 0.01594 39 5PX -0.00692 40 5PY -0.00780 41 5PZ -0.01133 42 4 H 1S 0.77092 43 2S 0.39333 44 3S 0.00926 45 4PX 0.00764 46 4PY 0.00930 47 4PZ 0.01594 48 5PX -0.00692 49 5PY -0.00780 50 5PZ -0.01133 51 5 H 1S 0.77092 52 2S 0.39333 53 3S 0.00926 54 4PX 0.02092 55 4PY 0.00598 56 4PZ 0.00598 57 5PX -0.01397 58 5PY -0.00604 59 5PZ -0.00604 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 3.762670 0.378968 0.378969 0.378969 0.378969 2 H 0.378968 1.141750 -0.113451 -0.113451 -0.113452 3 H 0.378969 -0.113451 1.141750 -0.113452 -0.113452 4 H 0.378969 -0.113451 -0.113452 1.141750 -0.113452 5 H 0.378969 -0.113452 -0.113452 -0.113452 1.141750 Mulliken atomic charges: 1 1 C 0.721456 2 H -0.180364 3 H -0.180364 4 H -0.180364 5 H -0.180364 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 40.5128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3729 YY= -8.3729 ZZ= -8.3729 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8502 YYY= -8.6254 ZZZ= 0.0000 XYY= 2.2682 XXY= -2.6908 XXZ= 0.0000 XZZ= 2.2682 YZZ= -2.1380 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0236 YYYY= -21.3515 ZZZZ= -15.4522 XXXY= 1.5587 XXXZ= 0.0000 YYYX= 1.9530 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.8647 XXZZ= -5.9999 YYZZ= -5.6602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9628 N-N= 1.368651800095D+01 E-N=-1.203940721958D+02 KE= 4.023289449186D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.206329 16.025312 2 O -0.951776 1.234086 3 O -0.548801 0.952350 4 O -0.548801 0.952350 5 O -0.548801 0.952350 6 V 0.037110 0.075912 7 V 0.063530 0.080739 8 V 0.063530 0.080739 9 V 0.063530 0.080739 10 V 0.146604 0.177042 11 V 0.146604 0.177042 12 V 0.146604 0.177042 13 V 0.174650 0.320754 14 V 0.304008 0.584107 15 V 0.304008 0.584107 16 V 0.304008 0.584107 17 V 0.307095 0.355413 18 V 0.307095 0.355413 19 V 0.425251 0.743613 20 V 0.439964 0.591309 21 V 0.439964 0.591309 22 V 0.439964 0.591309 23 V 0.525961 0.556621 24 V 0.525961 0.556621 25 V 0.525961 0.556621 26 V 0.568448 0.968213 27 V 0.610218 0.778822 28 V 0.610218 0.778822 29 V 0.610218 0.778822 30 V 0.668843 0.732211 31 V 0.668843 0.732211 32 V 0.668843 0.732210 33 V 0.735174 0.874541 34 V 0.735174 0.874541 35 V 0.996797 2.057908 36 V 0.996797 2.057908 37 V 0.996797 2.057908 38 V 1.146846 2.248506 39 V 1.339599 2.036535 40 V 1.339599 2.036535 41 V 1.339599 2.036535 42 V 1.742982 2.195553 43 V 1.742982 2.195554 44 V 1.903023 2.258643 45 V 1.903023 2.258643 46 V 1.903023 2.258643 47 V 1.984451 2.628581 48 V 2.237967 2.800497 49 V 2.237967 2.800497 50 V 2.237967 2.800497 51 V 2.310739 2.963484 52 V 2.310739 2.963484 53 V 2.310739 2.963484 54 V 2.667232 3.081705 55 V 2.667233 3.081706 56 V 2.889100 4.137165 57 V 2.973094 4.549784 58 V 2.973094 4.549784 59 V 2.973094 4.549783 Total kinetic energy from orbitals= 4.023289449186D+01 Leave Link 601 at Sun Sep 18 15:26:05 2011, MaxMem= 1048576000 cpu: 0.5 (Enter /usr/local/gaussian/g09/l9999.exe) 1\1\GINC-COMP07\SP\RCCSD(T)-FC\Aug-CC-pVDZ\C1H4\SAMEERA\18-Sep-2011\0\ \#p ccsd(t)/aug-cc-pvdz nosymm # scf(maxcyc=100) gfinput gfprint pop=f ull\\opt freq\\0,1\C,0,-0.22421524,0.32137518,0.\H,0,0.13243918,-0.687 43482,0.\H,0,0.1324576,0.82577337,0.8736515\H,0,0.1324576,0.82577337,- 0.8736515\H,0,-1.29421524,0.32138837,0.\\Version=AM64L-G09RevA.02\HF=- 40.1985784\MP2=-40.3655881\MP3=-40.3858582\MP4D=-40.3906681\MP4DQ=-40. 3877608\MP4SDQ=-40.3883787\CCSD=-40.3886413\CCSD(T)=-40.3930083\RMSD=6 .235e-09\PG=T [O(C1),4C3(H1)]\\@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 18 15:26:05 2011.