Entering Gaussian System, Link 0=g09 Input=CH4.inp Output=CH4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-119834.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 119835. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=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 Thu Apr 4 23:13:54 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 RCH H 1 RCH 2 109.47122 H 1 RCH 2 109.47122 3 109.47122 1 H 1 RCH 2 109.47122 3 109.47122 -1 Variables: RCH 1.09185 5 tetrahedral angles replaced. NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 5 tetrahedral angles replaced. 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 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091854 3 1 0 1.029410 0.000000 -0.363951 4 1 0 -0.514705 0.891495 -0.363951 5 1 0 -0.514705 -0.891495 -0.363951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091854 0.000000 3 H 1.091854 1.782990 0.000000 4 H 1.091854 1.782990 1.782990 0.000000 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630382 0.630382 0.630382 3 1 0 -0.630382 -0.630382 0.630382 4 1 0 0.630382 -0.630382 -0.630382 5 1 0 -0.630382 0.630382 -0.630382 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 Leave Link 202 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 74 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.4402000000D-01 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.3569000000D-01 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.1000000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.2680000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 1.191249925884 1.191249925884 1.191249925884 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 16 S 1 bf 48 - 48 1.191249925884 1.191249925884 1.191249925884 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 1.191249925884 1.191249925884 1.191249925884 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 1.191249925884 1.191249925884 1.191249925884 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 1.191249925884 1.191249925884 1.191249925884 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 1.191249925884 1.191249925884 1.191249925884 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 1.191249925884 1.191249925884 1.191249925884 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 1.191249925884 1.191249925884 1.191249925884 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 1.191249925884 1.191249925884 1.191249925884 0.2470000000D+00 0.1000000000D+01 Atom H3 Shell 24 S 3 bf 70 - 70 -1.191249925884 -1.191249925884 1.191249925884 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 25 S 1 bf 71 - 71 -1.191249925884 -1.191249925884 1.191249925884 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 26 S 1 bf 72 - 72 -1.191249925884 -1.191249925884 1.191249925884 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 27 S 1 bf 73 - 73 -1.191249925884 -1.191249925884 1.191249925884 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 28 P 1 bf 74 - 76 -1.191249925884 -1.191249925884 1.191249925884 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 29 P 1 bf 77 - 79 -1.191249925884 -1.191249925884 1.191249925884 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 30 P 1 bf 80 - 82 -1.191249925884 -1.191249925884 1.191249925884 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 31 D 1 bf 83 - 87 -1.191249925884 -1.191249925884 1.191249925884 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 32 D 1 bf 88 - 92 -1.191249925884 -1.191249925884 1.191249925884 0.2470000000D+00 0.1000000000D+01 Atom H4 Shell 33 S 3 bf 93 - 93 1.191249925884 -1.191249925884 -1.191249925884 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 34 S 1 bf 94 - 94 1.191249925884 -1.191249925884 -1.191249925884 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 35 S 1 bf 95 - 95 1.191249925884 -1.191249925884 -1.191249925884 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 36 S 1 bf 96 - 96 1.191249925884 -1.191249925884 -1.191249925884 0.2526000000D-01 0.1000000000D+01 Atom H4 Shell 37 P 1 bf 97 - 99 1.191249925884 -1.191249925884 -1.191249925884 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 38 P 1 bf 100 - 102 1.191249925884 -1.191249925884 -1.191249925884 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 39 P 1 bf 103 - 105 1.191249925884 -1.191249925884 -1.191249925884 0.1020000000D+00 0.1000000000D+01 Atom H4 Shell 40 D 1 bf 106 - 110 1.191249925884 -1.191249925884 -1.191249925884 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 41 D 1 bf 111 - 115 1.191249925884 -1.191249925884 -1.191249925884 0.2470000000D+00 0.1000000000D+01 Atom H5 Shell 42 S 3 bf 116 - 116 -1.191249925884 1.191249925884 -1.191249925884 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 43 S 1 bf 117 - 117 -1.191249925884 1.191249925884 -1.191249925884 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 44 S 1 bf 118 - 118 -1.191249925884 1.191249925884 -1.191249925884 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 45 S 1 bf 119 - 119 -1.191249925884 1.191249925884 -1.191249925884 0.2526000000D-01 0.1000000000D+01 Atom H5 Shell 46 P 1 bf 120 - 122 -1.191249925884 1.191249925884 -1.191249925884 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 47 P 1 bf 123 - 125 -1.191249925884 1.191249925884 -1.191249925884 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 48 P 1 bf 126 - 128 -1.191249925884 1.191249925884 -1.191249925884 0.1020000000D+00 0.1000000000D+01 Atom H5 Shell 49 D 1 bf 129 - 133 -1.191249925884 1.191249925884 -1.191249925884 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 50 D 1 bf 134 - 138 -1.191249925884 1.191249925884 -1.191249925884 0.2470000000D+00 0.1000000000D+01 There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 138 basis functions, 180 primitive gaussians, 155 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4125731779 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 IEmpDi= 4 NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/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. One-electron integral symmetry used in STVInt NBasis= 138 RedAO= T EigKep= 7.09D-05 NBF= 36 34 34 34 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 34 34 Leave Link 302 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -40.3961975318667 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 6.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=57622523. IVT= 97049 IEndB= 97049 NGot= 13421772800 MDV= 13398643756 LenX= 13398643756 LenY= 13398619290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -40.0763742916498 DIIS: error= 5.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -40.0763742916498 IErMin= 1 ErrMin= 5.96D-02 ErrMax= 5.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-01 BMatP= 1.77D-01 IDIUse=3 WtCom= 4.04D-01 WtEn= 5.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.515 Goal= None Shift= 0.000 GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.63D-03 MaxDP=6.09D-02 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: E= -40.1910647746784 Delta-E= -0.114690483029 Rises=F Damp=F DIIS: error= 2.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -40.1910647746784 IErMin= 2 ErrMin= 2.58D-02 ErrMax= 2.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 1.77D-01 IDIUse=3 WtCom= 7.42D-01 WtEn= 2.58D-01 Coeff-Com: 0.237D+00 0.763D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.176D+00 0.824D+00 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=7.52D-04 MaxDP=2.96D-02 DE=-1.15D-01 OVMax= 4.95D-02 Cycle 3 Pass 1 IDiag 1: E= -40.2127228133841 Delta-E= -0.021658038706 Rises=F Damp=F DIIS: error= 3.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -40.2127228133841 IErMin= 3 ErrMin= 3.95D-03 ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-04 BMatP= 2.49D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 Coeff-Com: -0.280D-01 0.872D-01 0.941D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.268D-01 0.838D-01 0.943D+00 Gap= 0.574 Goal= None Shift= 0.000 RMSDP=9.14D-05 MaxDP=2.38D-03 DE=-2.17D-02 OVMax= 8.46D-03 Cycle 4 Pass 1 IDiag 1: E= -40.2134337752674 Delta-E= -0.000710961883 Rises=F Damp=F DIIS: error= 5.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -40.2134337752674 IErMin= 4 ErrMin= 5.55D-04 ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-06 BMatP= 6.72D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 Coeff-Com: 0.724D-02-0.401D-01-0.308D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.720D-02-0.399D-01-0.307D+00 0.134D+01 Gap= 0.575 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=5.26D-04 DE=-7.11D-04 OVMax= 1.71D-03 Cycle 5 Pass 1 IDiag 1: E= -40.2134491870431 Delta-E= -0.000015411776 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -40.2134491870431 IErMin= 5 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 6.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03 0.430D-02 0.345D-01-0.260D+00 0.122D+01 Coeff: -0.546D-03 0.430D-02 0.345D-01-0.260D+00 0.122D+01 Gap= 0.575 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=1.08D-04 DE=-1.54D-05 OVMax= 2.54D-04 Cycle 6 Pass 1 IDiag 1: E= -40.2134494687625 Delta-E= -0.000000281719 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -40.2134494687625 IErMin= 6 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-04-0.750D-03-0.617D-02 0.519D-01-0.286D+00 0.124D+01 Coeff: 0.882D-04-0.750D-03-0.617D-02 0.519D-01-0.286D+00 0.124D+01 Gap= 0.575 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=6.65D-06 DE=-2.82D-07 OVMax= 1.60D-05 Cycle 7 Pass 1 IDiag 1: E= -40.2134494699118 Delta-E= -0.000000001149 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -40.2134494699118 IErMin= 7 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-05 0.848D-04 0.733D-03-0.650D-02 0.372D-01-0.198D+00 Coeff-Com: 0.117D+01 Coeff: -0.995D-05 0.848D-04 0.733D-03-0.650D-02 0.372D-01-0.198D+00 Coeff: 0.117D+01 Gap= 0.575 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=7.39D-07 DE=-1.15D-09 OVMax= 1.01D-06 Cycle 8 Pass 1 IDiag 1: E= -40.2134494699177 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -40.2134494699177 IErMin= 8 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-06-0.564D-05-0.529D-04 0.492D-03-0.286D-02 0.166D-01 Coeff-Com: -0.146D+00 0.113D+01 Coeff: 0.685D-06-0.564D-05-0.529D-04 0.492D-03-0.286D-02 0.166D-01 Coeff: -0.146D+00 0.113D+01 Gap= 0.575 Goal= None Shift= 0.000 RMSDP=9.32D-09 MaxDP=1.78D-07 DE=-5.87D-12 OVMax= 7.32D-08 SCF Done: E(ROHF) = -40.2134494699 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.013790423584D+01 PE=-1.198261325144D+02 EE= 2.606220563072D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 23:13:57 2019, MaxMem= 13421772800 cpu: 39.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.89D-04 Largest core mixing into a valence orbital is 2.68D-05 Largest valence mixing into a core orbital is 1.89D-04 Largest core mixing into a valence orbital is 2.68D-05 Range of M.O.s used for correlation: 2 138 NBasis= 138 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 137 NOA= 4 NOB= 4 NVA= 133 NVB= 133 **** Warning!!: The largest alpha MO coefficient is 0.57637509D+02 **** Warning!!: The largest beta MO coefficient is 0.57637509D+02 Singles contribution to E2= -0.1900146898D-15 Leave Link 801 at Thu Apr 4 23:13:58 2019, MaxMem= 13421772800 cpu: 9.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421075745 LASXX= 1252303 LTotXX= 1252303 LenRXX= 2533288 LTotAB= 1280985 MaxLAS= 2475864 LenRXY= 0 NonZer= 3785591 LenScr= 5963776 LnRSAI= 2475864 LnScr1= 4325376 LExtra= 0 Total= 15298304 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 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. ModeAB= 4 MOrb= 4 LenV= 13421075745 LASXX= 1252303 LTotXX= 1252303 LenRXX= 2459844 LTotAB= 1207541 MaxLAS= 2475864 LenRXY= 0 NonZer= 3712147 LenScr= 5963776 LnRSAI= 2475864 LnScr1= 4325376 LExtra= 0 Total= 15224860 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 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 = 0.6197892720D-02 E2= -0.1830475086D-01 alpha-beta T2 = 0.4959822702D-01 E2= -0.1643184213D+00 beta-beta T2 = 0.6197892720D-02 E2= -0.1830475086D-01 ANorm= 0.1030530937D+01 E2 = -0.2009279230D+00 EUMP2 = -0.40414377392904D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40213449470D+02 E(PMP2)= -0.40414377393D+02 Leave Link 804 at Thu Apr 4 23:13:59 2019, MaxMem= 13421772800 cpu: 29.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=57528128. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.22186175D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.2432547D-02 conv= 1.00D-05. RLE energy= -0.1969466627 E3= -0.18124434D-01 EROMP3= -0.40432501827D+02 E4(SDQ)= -0.18303275D-02 ROMP4(SDQ)= -0.40434332154D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.19686618 E(Corr)= -40.410315652 NORM(A)= 0.10291210D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8727840D-01 conv= 1.00D-05. RLE energy= -0.2000058842 DE(Corr)= -0.21460698 E(CORR)= -40.428056448 Delta=-1.77D-02 NORM(A)= 0.10301720D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6380248D-01 conv= 1.00D-05. RLE energy= -0.2122829648 DE(Corr)= -0.21542227 E(CORR)= -40.428871743 Delta=-8.15D-04 NORM(A)= 0.10350880D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.2025477D-02 conv= 1.00D-05. RLE energy= -0.2202882417 DE(Corr)= -0.21849725 E(CORR)= -40.431946722 Delta=-3.07D-03 NORM(A)= 0.10390590D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.0667939D-03 conv= 1.00D-05. RLE energy= -0.2214576924 DE(Corr)= -0.22073091 E(CORR)= -40.434180377 Delta=-2.23D-03 NORM(A)= 0.10396873D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.4142382D-03 conv= 1.00D-05. RLE energy= -0.2208936711 DE(Corr)= -0.22104086 E(CORR)= -40.434490331 Delta=-3.10D-04 NORM(A)= 0.10394004D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4241150D-04 conv= 1.00D-05. RLE energy= -0.2208962533 DE(Corr)= -0.22089518 E(CORR)= -40.434344653 Delta= 1.46D-04 NORM(A)= 0.10394026D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.0020791D-05 conv= 1.00D-05. RLE energy= -0.2208963063 DE(Corr)= -0.22089659 E(CORR)= -40.434346057 Delta=-1.40D-06 NORM(A)= 0.10394020D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8045292D-05 conv= 1.00D-05. RLE energy= -0.2208961571 DE(Corr)= -0.22089616 E(CORR)= -40.434345631 Delta= 4.26D-07 NORM(A)= 0.10394019D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.3169275D-06 conv= 1.00D-05. RLE energy= -0.2208961687 DE(Corr)= -0.22089616 E(CORR)= -40.434345633 Delta=-1.81D-09 NORM(A)= 0.10394019D+01 CI/CC converged in 10 iterations to DelEn=-1.81D-09 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05 Largest amplitude= 1.39D-02 Time for triples= 17832.98 seconds. T4(CCSD)= -0.67731082D-02 T5(CCSD)= 0.19796823D-03 CCSD(T)= -0.40440920773D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 23:27:18 2019, MaxMem= 13421772800 cpu: 18451.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.20825 -0.94159 -0.54403 -0.54403 -0.54403 Alpha virt. eigenvalues -- 0.03078 0.05049 0.05049 0.05049 0.12391 Alpha virt. eigenvalues -- 0.12391 0.12391 0.14186 0.22285 0.22285 Alpha virt. eigenvalues -- 0.22790 0.22790 0.22790 0.32985 0.32985 Alpha virt. eigenvalues -- 0.32985 0.33664 0.35379 0.35379 0.35379 Alpha virt. eigenvalues -- 0.39209 0.39209 0.39209 0.40115 0.46223 Alpha virt. eigenvalues -- 0.46223 0.46223 0.50007 0.50007 0.67705 Alpha virt. eigenvalues -- 0.67705 0.67705 0.79431 0.83118 0.83118 Alpha virt. eigenvalues -- 0.83118 0.89238 0.89238 0.89238 0.96825 Alpha virt. eigenvalues -- 0.96825 0.96825 0.97098 0.97098 0.97967 Alpha virt. eigenvalues -- 1.06985 1.06985 1.06985 1.08539 1.08539 Alpha virt. eigenvalues -- 1.08539 1.11807 1.11807 1.21441 1.21441 Alpha virt. eigenvalues -- 1.21441 1.26288 1.26288 1.31593 1.58935 Alpha virt. eigenvalues -- 1.58935 1.58935 1.61755 1.61755 1.61755 Alpha virt. eigenvalues -- 1.63026 1.72898 1.72898 1.72898 1.86224 Alpha virt. eigenvalues -- 1.86224 1.86224 1.92696 1.92696 1.92696 Alpha virt. eigenvalues -- 2.11518 2.11518 2.11518 2.23813 2.23813 Alpha virt. eigenvalues -- 2.58190 2.91082 3.24964 3.24964 3.24964 Alpha virt. eigenvalues -- 3.49073 3.49073 3.57238 3.57238 3.57238 Alpha virt. eigenvalues -- 3.57349 3.57349 3.57349 3.90532 3.90532 Alpha virt. eigenvalues -- 3.90532 4.05013 4.05013 4.05013 4.06478 Alpha virt. eigenvalues -- 4.06478 4.06478 4.11613 4.11613 4.24847 Alpha virt. eigenvalues -- 4.56510 4.56510 4.56510 4.75490 4.75490 Alpha virt. eigenvalues -- 4.79414 4.79414 4.79414 4.85248 4.85248 Alpha virt. eigenvalues -- 4.85248 5.17961 5.17961 5.17961 5.29349 Alpha virt. eigenvalues -- 5.62909 5.62909 5.62909 5.79966 5.79966 Alpha virt. eigenvalues -- 5.81258 6.21072 6.21072 6.21072 6.60429 Alpha virt. eigenvalues -- 6.60429 6.60429 17.61719 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -11.20825 -0.94159 -0.54403 -0.54403 -0.54403 1 1 C 1S 0.97890 -0.17688 0.00000 0.00000 0.00000 2 2S -0.00521 0.44077 0.00000 0.00000 0.00000 3 3S 0.04189 0.09333 0.00000 0.00000 0.00000 4 4S 0.00440 0.21428 0.00000 0.00000 0.00000 5 5S 0.00091 -0.00042 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.23396 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.23396 8 6PZ 0.00000 0.00000 0.00000 0.23396 0.00000 9 7PX 0.00000 0.00000 0.30887 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.30887 11 7PZ 0.00000 0.00000 0.00000 0.30887 0.00000 12 8PX 0.00000 0.00000 0.24804 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.24804 14 8PZ 0.00000 0.00000 0.00000 0.24804 0.00000 15 9PX 0.00000 0.00000 0.01809 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.01809 17 9PZ 0.00000 0.00000 0.00000 0.01809 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.01843 20 10D-1 0.00000 0.00000 0.01843 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.01843 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.04483 25 11D-1 0.00000 0.00000 0.04483 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.04483 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.02902 30 12D-1 0.00000 0.00000 0.02902 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.02902 0.00000 33 13F 0 0.00000 0.00000 0.00000 -0.00167 0.00000 34 13F+1 0.00000 0.00000 0.00103 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00103 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00107 0.00743 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 -0.00132 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00132 40 14F 0 0.00000 0.00000 0.00000 -0.00663 0.00000 41 14F+1 0.00000 0.00000 0.00406 0.00000 0.00000 42 14F-1 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0.00095 0.00183 0.00062 0.00062 63 8D+2 0.00000 0.00000 -0.00122 0.00000 0.00122 64 8D-2 -0.00017 0.00095 0.00062 0.00183 0.00062 65 9D 0 0.00000 0.00000 0.00035 -0.00070 0.00035 66 9D+1 -0.00022 -0.00275 -0.00131 -0.00131 -0.00002 67 9D-1 -0.00022 -0.00275 -0.00002 -0.00131 -0.00131 68 9D+2 0.00000 0.00000 -0.00061 0.00000 0.00061 69 9D-2 -0.00022 -0.00275 -0.00131 -0.00002 -0.00131 70 3 H 1S 0.00013 0.08195 -0.10103 0.10103 -0.10103 71 2S 0.00120 0.09531 -0.12844 0.12844 -0.12844 72 3S -0.00145 0.00645 0.02446 -0.02446 0.02446 73 4S -0.00010 -0.00017 0.00919 -0.00919 0.00919 74 5PX -0.00017 0.00497 -0.00150 0.00633 -0.00633 75 5PY -0.00017 0.00497 -0.00633 0.00633 -0.00150 76 5PZ 0.00017 -0.00497 0.00633 -0.00150 0.00633 77 6PX -0.00026 0.00155 0.00934 0.00372 -0.00372 78 6PY -0.00026 0.00155 -0.00372 0.00372 0.00934 79 6PZ 0.00026 -0.00155 0.00372 0.00934 0.00372 80 7PX -0.00048 -0.00413 0.01079 -0.01086 0.01086 81 7PY -0.00048 -0.00413 0.01086 -0.01086 0.01079 82 7PZ 0.00048 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-0.00040 -0.00020 -0.00020 0.00000 6 6PX 0.27353 0.13677 0.13677 0.00000 7 6PY 0.27353 0.13677 0.13677 0.00000 8 6PZ 0.27353 0.13677 0.13677 0.00000 9 7PX 0.55690 0.27845 0.27845 0.00000 10 7PY 0.55690 0.27845 0.27845 0.00000 11 7PZ 0.55690 0.27845 0.27845 0.00000 12 8PX 0.38863 0.19432 0.19432 0.00000 13 8PY 0.38863 0.19432 0.19432 0.00000 14 8PZ 0.38863 0.19432 0.19432 0.00000 15 9PX 0.01354 0.00677 0.00677 0.00000 16 9PY 0.01354 0.00677 0.00677 0.00000 17 9PZ 0.01354 0.00677 0.00677 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00540 0.00270 0.00270 0.00000 20 10D-1 0.00540 0.00270 0.00270 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00540 0.00270 0.00270 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.02606 0.01303 0.01303 0.00000 25 11D-1 0.02606 0.01303 0.01303 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.02606 0.01303 0.01303 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.01164 0.00582 0.00582 0.00000 30 12D-1 0.01164 0.00582 0.00582 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.01164 0.00582 0.00582 0.00000 33 13F 0 0.00026 0.00013 0.00013 0.00000 34 13F+1 0.00010 0.00005 0.00005 0.00000 35 13F-1 0.00010 0.00005 0.00005 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00194 0.00097 0.00097 0.00000 38 13F+3 0.00016 0.00008 0.00008 0.00000 39 13F-3 0.00016 0.00008 0.00008 0.00000 40 14F 0 0.00129 0.00065 0.00065 0.00000 41 14F+1 0.00049 0.00024 0.00024 0.00000 42 14F-1 0.00049 0.00024 0.00024 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00038 0.00019 0.00019 0.00000 45 14F+3 0.00081 0.00040 0.00040 0.00000 46 14F-3 0.00081 0.00040 0.00040 0.00000 47 2 H 1S 0.26583 0.13291 0.13291 0.00000 48 2S 0.42431 0.21215 0.21215 0.00000 49 3S -0.02579 -0.01290 -0.01290 0.00000 50 4S -0.00289 -0.00144 -0.00144 0.00000 51 5PX 0.00293 0.00146 0.00146 0.00000 52 5PY 0.00293 0.00146 0.00146 0.00000 53 5PZ 0.00293 0.00146 0.00146 0.00000 54 6PX 0.00647 0.00324 0.00324 0.00000 55 6PY 0.00647 0.00324 0.00324 0.00000 56 6PZ 0.00647 0.00324 0.00324 0.00000 57 7PX 0.00410 0.00205 0.00205 0.00000 58 7PY 0.00410 0.00205 0.00205 0.00000 59 7PZ 0.00410 0.00205 0.00205 0.00000 60 8D 0 0.00041 0.00020 0.00020 0.00000 61 8D+1 0.00040 0.00020 0.00020 0.00000 62 8D-1 0.00040 0.00020 0.00020 0.00000 63 8D+2 0.00041 0.00020 0.00020 0.00000 64 8D-2 0.00040 0.00020 0.00020 0.00000 65 9D 0 0.00067 0.00033 0.00033 0.00000 66 9D+1 -0.00002 -0.00001 -0.00001 0.00000 67 9D-1 -0.00002 -0.00001 -0.00001 0.00000 68 9D+2 0.00067 0.00033 0.00033 0.00000 69 9D-2 -0.00002 -0.00001 -0.00001 0.00000 70 3 H 1S 0.26583 0.13291 0.13291 0.00000 71 2S 0.42431 0.21215 0.21215 0.00000 72 3S -0.02579 -0.01290 -0.01290 0.00000 73 4S -0.00289 -0.00144 -0.00144 0.00000 74 5PX 0.00293 0.00146 0.00146 0.00000 75 5PY 0.00293 0.00146 0.00146 0.00000 76 5PZ 0.00293 0.00146 0.00146 0.00000 77 6PX 0.00647 0.00324 0.00324 0.00000 78 6PY 0.00647 0.00324 0.00324 0.00000 79 6PZ 0.00647 0.00324 0.00324 0.00000 80 7PX 0.00410 0.00205 0.00205 0.00000 81 7PY 0.00410 0.00205 0.00205 0.00000 82 7PZ 0.00410 0.00205 0.00205 0.00000 83 8D 0 0.00041 0.00020 0.00020 0.00000 84 8D+1 0.00040 0.00020 0.00020 0.00000 85 8D-1 0.00040 0.00020 0.00020 0.00000 86 8D+2 0.00041 0.00020 0.00020 0.00000 87 8D-2 0.00040 0.00020 0.00020 0.00000 88 9D 0 0.00067 0.00033 0.00033 0.00000 89 9D+1 -0.00002 -0.00001 -0.00001 0.00000 90 9D-1 -0.00002 -0.00001 -0.00001 0.00000 91 9D+2 0.00067 0.00033 0.00033 0.00000 92 9D-2 -0.00002 -0.00001 -0.00001 0.00000 93 4 H 1S 0.26583 0.13291 0.13291 0.00000 94 2S 0.42431 0.21215 0.21215 0.00000 95 3S -0.02579 -0.01290 -0.01290 0.00000 96 4S -0.00289 -0.00144 -0.00144 0.00000 97 5PX 0.00293 0.00146 0.00146 0.00000 98 5PY 0.00293 0.00146 0.00146 0.00000 99 5PZ 0.00293 0.00146 0.00146 0.00000 100 6PX 0.00647 0.00324 0.00324 0.00000 101 6PY 0.00647 0.00324 0.00324 0.00000 102 6PZ 0.00647 0.00324 0.00324 0.00000 103 7PX 0.00410 0.00205 0.00205 0.00000 104 7PY 0.00410 0.00205 0.00205 0.00000 105 7PZ 0.00410 0.00205 0.00205 0.00000 106 8D 0 0.00041 0.00020 0.00020 0.00000 107 8D+1 0.00040 0.00020 0.00020 0.00000 108 8D-1 0.00040 0.00020 0.00020 0.00000 109 8D+2 0.00041 0.00020 0.00020 0.00000 110 8D-2 0.00040 0.00020 0.00020 0.00000 111 9D 0 0.00067 0.00033 0.00033 0.00000 112 9D+1 -0.00002 -0.00001 -0.00001 0.00000 113 9D-1 -0.00002 -0.00001 -0.00001 0.00000 114 9D+2 0.00067 0.00033 0.00033 0.00000 115 9D-2 -0.00002 -0.00001 -0.00001 0.00000 116 5 H 1S 0.26583 0.13291 0.13291 0.00000 117 2S 0.42431 0.21215 0.21215 0.00000 118 3S -0.02579 -0.01290 -0.01290 0.00000 119 4S -0.00289 -0.00144 -0.00144 0.00000 120 5PX 0.00293 0.00146 0.00146 0.00000 121 5PY 0.00293 0.00146 0.00146 0.00000 122 5PZ 0.00293 0.00146 0.00146 0.00000 123 6PX 0.00647 0.00324 0.00324 0.00000 124 6PY 0.00647 0.00324 0.00324 0.00000 125 6PZ 0.00647 0.00324 0.00324 0.00000 126 7PX 0.00410 0.00205 0.00205 0.00000 127 7PY 0.00410 0.00205 0.00205 0.00000 128 7PZ 0.00410 0.00205 0.00205 0.00000 129 8D 0 0.00041 0.00020 0.00020 0.00000 130 8D+1 0.00040 0.00020 0.00020 0.00000 131 8D-1 0.00040 0.00020 0.00020 0.00000 132 8D+2 0.00041 0.00020 0.00020 0.00000 133 8D-2 0.00040 0.00020 0.00020 0.00000 134 9D 0 0.00067 0.00033 0.00033 0.00000 135 9D+1 -0.00002 -0.00001 -0.00001 0.00000 136 9D-1 -0.00002 -0.00001 -0.00001 0.00000 137 9D+2 0.00067 0.00033 0.00033 0.00000 138 9D-2 -0.00002 -0.00001 -0.00001 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.625182 0.388488 0.388488 0.388488 0.388488 2 H 0.388488 0.288688 0.009347 0.009347 0.009347 3 H 0.388488 0.009347 0.288688 0.009347 0.009347 4 H 0.388488 0.009347 0.009347 0.288688 0.009347 5 H 0.388488 0.009347 0.009347 0.009347 0.288688 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -1.179135 0.000000 2 H 0.294784 0.000000 3 H 0.294784 0.000000 4 H 0.294784 0.000000 5 H 0.294784 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 Electronic spatial extent (au): = 35.8247 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= -8.4270 YY= -8.4270 ZZ= -8.4270 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= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.7099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.7743 YYYY= -16.7743 ZZZZ= -16.7743 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0195 XXZZ= -5.0195 YYZZ= -5.0195 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341257317792D+01 E-N=-1.198261321456D+02 KE= 4.013790423584D+01 Symmetry A KE= 3.445216761773D+01 Symmetry B1 KE= 1.895245539370D+00 Symmetry B2 KE= 1.895245539370D+00 Symmetry B3 KE= 1.895245539370D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.208246 16.017582 2 (A1)--O -0.941587 1.208502 3 (T2)--O -0.544025 0.947623 4 (T2)--O -0.544025 0.947623 5 (T2)--O -0.544025 0.947623 6 (A1)--V 0.030782 0.059234 7 (T2)--V 0.050493 0.061153 8 (T2)--V 0.050493 0.061153 9 (T2)--V 0.050493 0.061153 10 (T2)--V 0.123910 0.144734 11 (T2)--V 0.123910 0.144734 12 (T2)--V 0.123910 0.144734 13 (A1)--V 0.141858 0.274095 14 (E)--V 0.222849 0.243194 15 (E)--V 0.222849 0.243194 16 (T2)--V 0.227900 0.365527 17 (T2)--V 0.227900 0.365527 18 (T2)--V 0.227900 0.365527 19 (T2)--V 0.329848 0.421180 20 (T2)--V 0.329848 0.421180 21 (T2)--V 0.329848 0.421180 22 (A1)--V 0.336635 0.443474 23 (T1)--V 0.353787 0.360838 24 (T1)--V 0.353787 0.360838 25 (T1)--V 0.353787 0.360838 26 (T2)--V 0.392088 0.421137 27 (T2)--V 0.392088 0.421137 28 (T2)--V 0.392088 0.421137 29 (A1)--V 0.401153 0.700272 30 (T2)--V 0.462226 0.747247 31 (T2)--V 0.462226 0.747247 32 (T2)--V 0.462226 0.747247 33 (E)--V 0.500074 0.573427 34 (E)--V 0.500074 0.573427 35 (T2)--V 0.677051 0.931431 36 (T2)--V 0.677051 0.931431 37 (T2)--V 0.677051 0.931431 38 (A1)--V 0.794314 1.460342 39 (T2)--V 0.831182 1.299082 40 (T2)--V 0.831182 1.299082 41 (T2)--V 0.831182 1.299082 42 (T1)--V 0.892381 0.956793 43 (T1)--V 0.892381 0.956793 44 (T1)--V 0.892381 0.956793 45 (T2)--V 0.968252 1.124284 46 (T2)--V 0.968252 1.124284 47 (T2)--V 0.968252 1.124284 48 (E)--V 0.970978 1.079971 49 (E)--V 0.970978 1.079971 50 (A1)--V 0.979671 1.391252 51 (T2)--V 1.069851 1.240057 52 (T2)--V 1.069851 1.240057 53 (T2)--V 1.069851 1.240057 54 (T1)--V 1.085391 1.113228 55 (T1)--V 1.085391 1.113228 56 (T1)--V 1.085391 1.113228 57 (E)--V 1.118065 1.259605 58 (E)--V 1.118065 1.259605 59 (T2)--V 1.214409 1.242588 60 (T2)--V 1.214409 1.242588 61 (T2)--V 1.214409 1.242588 62 (E)--V 1.262877 1.330926 63 (E)--V 1.262877 1.330926 64 (A1)--V 1.315931 1.479533 65 (T2)--V 1.589350 2.001411 66 (T2)--V 1.589350 2.001411 67 (T2)--V 1.589350 2.001411 68 (T1)--V 1.617549 1.727552 69 (T1)--V 1.617549 1.727552 70 (T1)--V 1.617549 1.727552 71 (A1)--V 1.630260 2.242762 72 (T2)--V 1.728985 1.959817 73 (T2)--V 1.728985 1.959817 74 (T2)--V 1.728985 1.959817 75 (T2)--V 1.862245 2.519376 76 (T2)--V 1.862245 2.519376 77 (T2)--V 1.862245 2.519376 78 (T1)--V 1.926963 2.052632 79 (T1)--V 1.926963 2.052632 80 (T1)--V 1.926963 2.052632 81 (T2)--V 2.115182 2.440973 82 (T2)--V 2.115182 2.440973 83 (T2)--V 2.115182 2.440973 84 (E)--V 2.238127 2.481144 85 (E)--V 2.238127 2.481144 86 (A1)--V 2.581896 3.853244 87 (A1)--V 2.910818 4.130968 88 (T2)--V 3.249644 4.228186 89 (T2)--V 3.249644 4.228186 90 (T2)--V 3.249644 4.228186 91 (E)--V 3.490728 4.265854 92 (E)--V 3.490728 4.265854 93 (T2)--V 3.572379 4.826266 94 (T2)--V 3.572379 4.826266 95 (T2)--V 3.572379 4.826266 96 (T1)--V 3.573492 4.033033 97 (T1)--V 3.573492 4.033033 98 (T1)--V 3.573492 4.033033 99 (T2)--V 3.905320 5.115577 100 (T2)--V 3.905320 5.115577 101 (T2)--V 3.905320 5.115577 102 (T2)--V 4.050128 5.183906 103 (T2)--V 4.050128 5.183906 104 (T2)--V 4.050128 5.183906 105 (T1)--V 4.064785 4.367331 106 (T1)--V 4.064785 4.367331 107 (T1)--V 4.064785 4.367331 108 (E)--V 4.116133 4.429078 109 (E)--V 4.116133 4.429078 110 (A1)--V 4.248468 5.066454 111 (T2)--V 4.565102 5.005788 112 (T2)--V 4.565102 5.005788 113 (T2)--V 4.565102 5.005788 114 (E)--V 4.754896 5.438354 115 (E)--V 4.754896 5.438354 116 (T2)--V 4.794137 5.682172 117 (T2)--V 4.794137 5.682172 118 (T2)--V 4.794137 5.682172 119 (T1)--V 4.852483 5.191805 120 (T1)--V 4.852483 5.191805 121 (T1)--V 4.852483 5.191805 122 (T2)--V 5.179607 5.639692 123 (T2)--V 5.179607 5.639692 124 (T2)--V 5.179607 5.639692 125 (A1)--V 5.293493 7.218278 126 (T1)--V 5.629086 6.170310 127 (T1)--V 5.629086 6.170310 128 (T1)--V 5.629086 6.170310 129 (E)--V 5.799661 6.248163 130 (E)--V 5.799661 6.248163 131 (A1)--V 5.812582 6.916463 132 (T2)--V 6.210720 7.146394 133 (T2)--V 6.210720 7.146394 134 (T2)--V 6.210720 7.146394 135 (T2)--V 6.604291 7.568140 136 (T2)--V 6.604291 7.568140 137 (T2)--V 6.604291 7.568140 138 (A1)--V 17.617194 41.160708 Total kinetic energy from orbitals= 4.013790423584D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 8.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.0918541 9\H,1,1.09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47 122063,1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64 L-G09RevD.01\State=1-A1\HF=-40.2134495\MP2=-40.4143774\MP3=-40.4325018 \PUHF=-40.2134495\PMP2-0=-40.4143774\MP4SDQ=-40.4343322\CCSD=-40.43434 56\CCSD(T)=-40.4409208\RMSD=9.324e-09\PG=TD [O(C1),4C3(H1)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 5 hours 9 minutes 22.9 seconds. File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 23:27:19 2019.