Entering Gaussian System, Link 0=g09 Input=CH2_3B1.inp Output=CH2_3B1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118356.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118357. 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 22:15:57 2019, MaxMem= 13421772800 cpu: 2.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C H 1 RCH H 1 RCH 2 HCH Variables: RCH 1.08097 HCH 133.83742 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 12 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 22:15:57 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 1.080973 3 1 0 0.779715 0.000000 -0.748698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.080973 0.000000 3 H 1.080973 1.988882 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.105945 2 1 0 0.000000 0.994441 -0.317836 3 1 0 0.000000 -0.994441 -0.317836 --------------------------------------------------------------------- Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 Leave Link 202 at Thu Apr 4 22:15:57 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 52 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 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 0.200207624013 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 0.200207624013 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.200207624013 0.4402000000D-01 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.200207624013 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 0.200207624013 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.200207624013 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.200207624013 0.3569000000D-01 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.200207624013 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.200207624013 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.200207624013 0.1000000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.200207624013 0.7610000000D+00 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.200207624013 0.2680000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.879221228374 -0.600622872038 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 0.000000000000 1.879221228374 -0.600622872038 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.879221228374 -0.600622872038 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.879221228374 -0.600622872038 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.879221228374 -0.600622872038 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.879221228374 -0.600622872038 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.879221228374 -0.600622872038 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.879221228374 -0.600622872038 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.879221228374 -0.600622872038 0.2470000000D+00 0.1000000000D+01 Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.879221228374 -0.600622872038 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 0.000000000000 -1.879221228374 -0.600622872038 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.879221228374 -0.600622872038 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.879221228374 -0.600622872038 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.879221228374 -0.600622872038 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.879221228374 -0.600622872038 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.879221228374 -0.600622872038 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.879221228374 -0.600622872038 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.879221228374 -0.600622872038 0.2470000000D+00 0.1000000000D+01 There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 92 basis functions, 126 primitive gaussians, 105 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1405196942 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 22:15:57 2019, MaxMem= 13421772800 cpu: 1.0 (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= 92 RedAO= T EigKep= 1.50D-04 NBF= 35 12 18 27 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27 Leave Link 302 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 1.1 (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= -38.8884731054380 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 3-B1. Leave Link 401 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 5.0 (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=11550618. IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456 LenX= 13417043456 LenY= 13417031990 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.8998837480746 DIIS: error= 2.90D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.8998837480746 IErMin= 1 ErrMin= 2.90D-02 ErrMax= 2.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-02 BMatP= 7.32D-02 IDIUse=3 WtCom= 7.10D-01 WtEn= 2.90D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.120 Goal= None Shift= 0.000 GapD= 0.120 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.27D-03 MaxDP=5.13D-02 OVMax= 9.18D-02 Cycle 2 Pass 1 IDiag 1: E= -38.9143485368828 Delta-E= -0.014464788808 Rises=F Damp=T DIIS: error= 1.35D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.9143485368828 IErMin= 2 ErrMin= 1.35D-02 ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.32D-02 IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 Coeff-Com: -0.677D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.159D+01 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.72D-03 MaxDP=6.67D-02 DE=-1.45D-02 OVMax= 1.63D-01 Cycle 3 Pass 1 IDiag 1: E= -38.9259124858322 Delta-E= -0.011563948949 Rises=F Damp=F DIIS: error= 1.41D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.9259124858322 IErMin= 2 ErrMin= 1.35D-02 ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 1.73D-02 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 Coeff-Com: -0.370D+00 0.694D+00 0.675D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.318D+00 0.597D+00 0.721D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=7.61D-02 DE=-1.16D-02 OVMax= 1.22D-01 Cycle 4 Pass 1 IDiag 1: E= -38.9315971051283 Delta-E= -0.005684619296 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.9315971051283 IErMin= 4 ErrMin= 2.95D-03 ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 2.99D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02 Coeff-Com: -0.144D+00 0.249D+00 0.328D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.185D+00 0.815D+00 Coeff: -0.139D+00 0.242D+00 0.324D+00 0.573D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.93D-03 MaxDP=6.14D-02 DE=-5.68D-03 OVMax= 4.04D-02 Cycle 5 Pass 1 IDiag 1: E= -38.9322967246034 Delta-E= -0.000699619475 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.9322967246034 IErMin= 5 ErrMin= 1.37D-03 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.169D-01 0.249D-01-0.377D-02 0.116D+00 0.880D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.172D+00 0.828D+00 Coeff: -0.167D-01 0.246D-01-0.372D-02 0.117D+00 0.879D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=5.35D-02 DE=-7.00D-04 OVMax= 2.68D-02 Cycle 6 Pass 1 IDiag 1: E= -38.9323468093565 Delta-E= -0.000050084753 Rises=F Damp=F DIIS: error= 9.47D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.9323468093565 IErMin= 6 ErrMin= 9.47D-04 ErrMax= 9.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 4.80D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.47D-03 Coeff-Com: 0.286D-01-0.520D-01-0.108D+00-0.149D+00 0.614D+00 0.666D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.423D+00 0.577D+00 Coeff: 0.283D-01-0.515D-01-0.107D+00-0.148D+00 0.612D+00 0.665D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=3.75D-02 DE=-5.01D-05 OVMax= 1.64D-02 Cycle 7 Pass 1 IDiag 1: E= -38.9324391199038 Delta-E= -0.000092310547 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.9324391199038 IErMin= 7 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.60D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.860D-02-0.159D-01-0.125D-01-0.372D-01 0.404D-01 0.189D+00 Coeff-Com: 0.828D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.157D+00 Coeff-En: 0.843D+00 Coeff: 0.858D-02-0.159D-01-0.125D-01-0.371D-01 0.403D-01 0.189D+00 Coeff: 0.828D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=7.43D-03 DE=-9.23D-05 OVMax= 3.62D-03 Cycle 8 Pass 1 IDiag 1: E= -38.9324431603171 Delta-E= -0.000004040413 Rises=F Damp=F DIIS: error= 9.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.9324431603171 IErMin= 8 ErrMin= 9.53D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.262D-02 0.683D-02 0.373D-02-0.360D-01 0.488D-02 Coeff-Com: 0.278D+00 0.744D+00 Coeff: 0.121D-02-0.262D-02 0.683D-02 0.373D-02-0.360D-01 0.488D-02 Coeff: 0.278D+00 0.744D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=1.19D-03 DE=-4.04D-06 OVMax= 1.11D-03 Cycle 9 Pass 1 IDiag 1: E= -38.9324437786172 Delta-E= -0.000000618300 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.9324437786172 IErMin= 9 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.105D-02 0.509D-03 0.284D-02-0.302D-02-0.151D-01 Coeff-Com: -0.486D-01 0.202D+00 0.861D+00 Coeff: 0.508D-03-0.105D-02 0.509D-03 0.284D-02-0.302D-02-0.151D-01 Coeff: -0.486D-01 0.202D+00 0.861D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=2.16D-04 DE=-6.18D-07 OVMax= 3.47D-04 Cycle 10 Pass 1 IDiag 1: E= -38.9324438547360 Delta-E= -0.000000076119 Rises=F Damp=F DIIS: error= 7.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -38.9324438547360 IErMin=10 ErrMin= 7.51D-06 ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-03-0.997D-03-0.154D-02-0.559D-03 0.616D-02 0.204D-03 Coeff-Com: -0.282D-01-0.342D-01 0.127D+00 0.932D+00 Coeff: 0.551D-03-0.997D-03-0.154D-02-0.559D-03 0.616D-02 0.204D-03 Coeff: -0.282D-01-0.342D-01 0.127D+00 0.932D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=9.41D-05 DE=-7.61D-08 OVMax= 7.25D-05 Cycle 11 Pass 1 IDiag 1: E= -38.9324438585837 Delta-E= -0.000000003848 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -38.9324438585837 IErMin=11 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.343D-03-0.316D-03 0.217D-04 0.190D-02 0.120D-02 Coeff-Com: -0.107D-02-0.237D-01-0.585D-01 0.131D+00 0.950D+00 Coeff: 0.189D-03-0.343D-03-0.316D-03 0.217D-04 0.190D-02 0.120D-02 Coeff: -0.107D-02-0.237D-01-0.585D-01 0.131D+00 0.950D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=4.05D-05 DE=-3.85D-09 OVMax= 2.26D-05 Cycle 12 Pass 1 IDiag 1: E= -38.9324438591334 Delta-E= -0.000000000550 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -38.9324438591334 IErMin=12 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-04-0.594D-04 0.370D-04 0.990D-04 0.293D-03 0.306D-03 Coeff-Com: 0.136D-02-0.393D-02-0.242D-01-0.378D-01 0.148D+00 0.916D+00 Coeff: 0.307D-04-0.594D-04 0.370D-04 0.990D-04 0.293D-03 0.306D-03 Coeff: 0.136D-02-0.393D-02-0.242D-01-0.378D-01 0.148D+00 0.916D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=1.41D-05 DE=-5.50D-10 OVMax= 7.48D-06 Cycle 13 Pass 1 IDiag 1: E= -38.9324438592000 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -38.9324438592000 IErMin=13 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-05-0.444D-05 0.134D-04 0.633D-05 0.397D-04 0.660D-04 Coeff-Com: 0.291D-03 0.443D-03-0.131D-02-0.139D-01-0.440D-01 0.170D+00 Coeff-Com: 0.889D+00 Coeff: 0.173D-05-0.444D-05 0.134D-04 0.633D-05 0.397D-04 0.660D-04 Coeff: 0.291D-03 0.443D-03-0.131D-02-0.139D-01-0.440D-01 0.170D+00 Coeff: 0.889D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.05D-05 DE=-6.66D-11 OVMax= 2.52D-06 Cycle 14 Pass 1 IDiag 1: E= -38.9324438592036 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -38.9324438592036 IErMin=14 ErrMin= 5.77D-08 ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-06-0.329D-06-0.884D-05-0.149D-04 0.266D-06-0.109D-05 Coeff-Com: -0.590D-04 0.411D-03 0.208D-02 0.148D-02-0.257D-01-0.664D-01 Coeff-Com: 0.214D+00 0.874D+00 Coeff: 0.181D-06-0.329D-06-0.884D-05-0.149D-04 0.266D-06-0.109D-05 Coeff: -0.590D-04 0.411D-03 0.208D-02 0.148D-02-0.257D-01-0.664D-01 Coeff: 0.214D+00 0.874D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.97D-08 MaxDP=3.95D-06 DE=-3.61D-12 OVMax= 7.39D-07 Cycle 15 Pass 1 IDiag 1: E= -38.9324438592039 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -38.9324438592039 IErMin=15 ErrMin= 1.37D-08 ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-15 BMatP= 1.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-05-0.302D-05-0.420D-05 0.218D-06 0.781D-05 0.160D-05 Coeff-Com: -0.345D-04-0.775D-04 0.891D-04 0.146D-02 0.325D-02-0.838D-02 Coeff-Com: -0.357D-01 0.864D-01 0.953D+00 Coeff: 0.170D-05-0.302D-05-0.420D-05 0.218D-06 0.781D-05 0.160D-05 Coeff: -0.345D-04-0.775D-04 0.891D-04 0.146D-02 0.325D-02-0.838D-02 Coeff: -0.357D-01 0.864D-01 0.953D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=6.11D-07 DE=-3.20D-13 OVMax= 1.74D-07 Cycle 16 Pass 1 IDiag 1: E= -38.9324438592040 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -38.9324438592040 IErMin=16 ErrMin= 1.33D-08 ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-15 BMatP= 7.95D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.56D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.524D-08 0.689D-06 0.163D-05 0.645D-06-0.734D-07-0.207D-05 Coeff-Com: -0.183D-04-0.395D-04 0.172D-04 0.809D-03 0.318D-03-0.206D-01 Coeff-Com: -0.420D-01 0.121D+00 0.940D+00 Coeff: -0.524D-08 0.689D-06 0.163D-05 0.645D-06-0.734D-07-0.207D-05 Coeff: -0.183D-04-0.395D-04 0.172D-04 0.809D-03 0.318D-03-0.206D-01 Coeff: -0.420D-01 0.121D+00 0.940D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.05D-09 MaxDP=6.18D-08 DE=-8.53D-14 OVMax= 7.89D-08 SCF Done: E(ROHF) = -38.9324438592 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.887878023580D+01 PE=-1.027521330570D+02 EE= 1.880038926780D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Thu Apr 4 22:15:59 2019, MaxMem= 13421772800 cpu: 27.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 = 1.0000 = 2.0000 S= 1.0000 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 1.82D-04 Largest core mixing into a valence orbital is 2.13D-05 Largest valence mixing into a core orbital is 2.29D-04 Largest core mixing into a valence orbital is 5.23D-05 Range of M.O.s used for correlation: 2 92 NBasis= 92 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 91 NOA= 4 NOB= 2 NVA= 87 NVB= 89 **** Warning!!: The largest alpha MO coefficient is 0.30276677D+02 **** Warning!!: The largest beta MO coefficient is 0.22977712D+02 Singles contribution to E2= -0.2972666842D-02 Leave Link 801 at Thu Apr 4 22:16:00 2019, MaxMem= 13421772800 cpu: 7.7 (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= 13421362998 LASXX= 368428 LTotXX= 368428 LenRXX= 752096 LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0 NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560 LnScr1= 2621440 LExtra= 0 Total= 6915784 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= 2 LenV= 13421362998 LASXX= 189610 LTotXX= 189610 LenRXX= 369940 LTotAB= 180330 MaxLAS= 689780 LenRXY= 0 NonZer= 559550 LenScr= 1441792 LnRSAI= 689780 LnScr1= 1441792 LExtra= 0 Total= 3943304 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.8441876255D-02 E2= -0.2444199071D-01 alpha-beta T2 = 0.2915653365D-01 E2= -0.9529439263D-01 beta-beta T2 = 0.7633770468D-03 E2= -0.2293777943D-02 ANorm= 0.1020011111D+01 E2 = -0.1250028281D+00 EUMP2 = -0.39057446687330D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.38932443859D+02 E(PMP2)= -0.39057446687D+02 Leave Link 804 at Thu Apr 4 22:16:00 2019, MaxMem= 13421772800 cpu: 11.9 (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=11497003. 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= 4278 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.18889358D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.8368458D-02 conv= 1.00D-05. RLE energy= -0.1226070586 E3= -0.16450329D-01 EROMP3= -0.39073897017D+02 E4(SDQ)= -0.19137017D-02 ROMP4(SDQ)= -0.39075810718D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.12255725 E(Corr)= -39.055001107 NORM(A)= 0.10190609D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2561544D-01 conv= 1.00D-05. RLE energy= -0.1249735027 DE(Corr)= -0.13868778 E(CORR)= -39.071131639 Delta=-1.61D-02 NORM(A)= 0.10199516D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1236395D-01 conv= 1.00D-05. RLE energy= -0.1342867873 DE(Corr)= -0.13920903 E(CORR)= -39.071652885 Delta=-5.21D-04 NORM(A)= 0.10241097D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.8165779D-02 conv= 1.00D-05. RLE energy= -0.1460525462 DE(Corr)= -0.14144774 E(CORR)= -39.073891597 Delta=-2.24D-03 NORM(A)= 0.10309455D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.3617881D-02 conv= 1.00D-05. RLE energy= -0.1459614633 DE(Corr)= -0.14439944 E(CORR)= -39.076843304 Delta=-2.95D-03 NORM(A)= 0.10310152D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2204679D-02 conv= 1.00D-05. RLE energy= -0.1438956496 DE(Corr)= -0.14439771 E(CORR)= -39.076841567 Delta= 1.74D-06 NORM(A)= 0.10297499D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.3725118D-04 conv= 1.00D-05. RLE energy= -0.1439171724 DE(Corr)= -0.14390644 E(CORR)= -39.076350297 Delta= 4.91D-04 NORM(A)= 0.10297683D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.4615865D-04 conv= 1.00D-05. RLE energy= -0.1439116061 DE(Corr)= -0.14391240 E(CORR)= -39.076356258 Delta=-5.96D-06 NORM(A)= 0.10297639D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.1050298D-05 conv= 1.00D-05. RLE energy= -0.1439109779 DE(Corr)= -0.14391105 E(CORR)= -39.076354908 Delta= 1.35D-06 NORM(A)= 0.10297634D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.3139595D-05 conv= 1.00D-05. RLE energy= -0.1439109138 DE(Corr)= -0.14391094 E(CORR)= -39.076354799 Delta= 1.10D-07 NORM(A)= 0.10297631D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 7.8127222D-06 conv= 1.00D-05. RLE energy= -0.1439109590 DE(Corr)= -0.14391089 E(CORR)= -39.076354754 Delta= 4.49D-08 NORM(A)= 0.10297633D+01 CI/CC converged in 11 iterations to DelEn= 4.49D-08 Conv= 1.00D-07 ErrA1= 7.81D-06 Conv= 1.00D-05 Largest amplitude= 2.20D-02 Time for triples= 4584.18 seconds. T4(CCSD)= -0.37312489D-02 T5(CCSD)= 0.40444621D-04 CCSD(T)= -0.39080045558D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 22:19:30 2019, MaxMem= 13421772800 cpu: 4846.4 (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) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -11.26808 -0.94154 -0.62540 -0.44820 -0.40204 Alpha virt. eigenvalues -- 0.03055 0.04510 0.08895 0.09434 0.13724 Alpha virt. eigenvalues -- 0.14021 0.19939 0.22649 0.25845 0.28399 Alpha virt. eigenvalues -- 0.28851 0.33501 0.33510 0.34186 0.37206 Alpha virt. eigenvalues -- 0.39590 0.40929 0.41686 0.43346 0.53899 Alpha virt. eigenvalues -- 0.57878 0.69686 0.73635 0.79577 0.84550 Alpha virt. eigenvalues -- 0.87814 0.88323 0.91653 0.94253 0.95708 Alpha virt. eigenvalues -- 0.97821 0.99158 1.01713 1.02955 1.07117 Alpha virt. eigenvalues -- 1.07332 1.09359 1.09845 1.25248 1.25617 Alpha virt. eigenvalues -- 1.36740 1.38624 1.44122 1.44704 1.53811 Alpha virt. eigenvalues -- 1.54945 1.63019 1.63579 1.92372 1.92458 Alpha virt. eigenvalues -- 2.05259 2.09370 2.25200 2.85979 2.86360 Alpha virt. eigenvalues -- 2.95273 2.96805 3.20488 3.34333 3.40041 Alpha virt. eigenvalues -- 3.42105 3.42786 3.42984 3.51124 3.55876 Alpha virt. eigenvalues -- 3.56818 3.61108 3.76471 3.83211 4.00963 Alpha virt. eigenvalues -- 4.19997 4.22277 4.23760 4.24105 4.62077 Alpha virt. eigenvalues -- 4.64668 4.71153 4.90992 4.92278 5.22328 Alpha virt. eigenvalues -- 5.26502 5.30117 5.66281 5.89002 6.05395 Alpha virt. eigenvalues -- 6.35522 14.79018 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -11.26808 -0.94154 -0.62540 -0.44820 -0.40204 1 1 C 1S 0.97900 -0.17327 0.00000 -0.08083 0.00000 2 2S -0.00815 0.43628 0.00000 0.22966 0.00000 3 3S 0.04118 0.09537 0.00000 0.05877 0.00000 4 4S 0.01777 0.36428 0.00000 0.23342 0.00000 5 5S 0.00318 0.02345 0.00000 0.02991 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.32826 7 6PY 0.00000 0.00000 0.24101 0.00000 0.00000 8 6PZ -0.00034 -0.06924 0.00000 0.29745 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.46776 10 7PY 0.00000 0.00000 0.31634 0.00000 0.00000 11 7PZ -0.00184 -0.10114 0.00000 0.42761 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.34494 13 8PY 0.00000 0.00000 0.24235 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0.00018 0.00025 -0.00006 69 9D-2 0.00159 0.00159 0.00000 0.00159 70 3 H 1S 0.25854 0.13284 0.12571 0.00713 71 2S 0.36122 0.18467 0.17655 0.00812 72 3S -0.09818 -0.05014 -0.04804 -0.00209 73 4S -0.00412 -0.00216 -0.00197 -0.00019 74 5PX 0.00138 0.00138 0.00000 0.00138 75 5PY 0.00638 0.00329 0.00309 0.00020 76 5PZ 0.00196 0.00127 0.00069 0.00057 77 6PX 0.01271 0.01271 0.00000 0.01271 78 6PY -0.00301 -0.00151 -0.00151 0.00000 79 6PZ 0.00875 0.00869 0.00006 0.00863 80 7PX 0.00364 0.00364 0.00000 0.00364 81 7PY 0.00250 0.00185 0.00065 0.00120 82 7PZ -0.00548 -0.00429 -0.00119 -0.00310 83 8D 0 0.00023 0.00021 0.00002 0.00019 84 8D+1 0.00012 0.00012 0.00000 0.00012 85 8D-1 0.00070 0.00049 0.00021 0.00029 86 8D+2 0.00039 0.00022 0.00016 0.00006 87 8D-2 0.00072 0.00072 0.00000 0.00072 88 9D 0 0.00054 0.00033 0.00021 0.00013 89 9D+1 0.00050 0.00050 0.00000 0.00050 90 9D-1 0.00116 0.00148 -0.00032 0.00180 91 9D+2 0.00043 0.00018 0.00025 -0.00006 92 9D-2 0.00159 0.00159 0.00000 0.00159 Condensed to atoms (all electrons): 1 2 3 1 C 6.294107 0.300298 0.300298 2 H 0.300298 0.238838 0.013514 3 H 0.300298 0.013514 0.238838 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.892633 0.010153 0.010153 2 H 0.010153 0.029584 0.003794 3 H 0.010153 0.003794 0.029584 Mulliken charges and spin densities: 1 2 1 C -0.894702 1.912939 2 H 0.447351 0.043531 3 H 0.447351 0.043531 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 24.2632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5777 Tot= 0.5777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2618 YY= -5.8707 ZZ= -7.7085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9815 YY= 1.4096 ZZ= -0.4282 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9578 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3451 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9368 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4313 YYYY= -13.2873 ZZZZ= -10.5862 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5617 XXZZ= -3.5225 YYZZ= -4.1573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.140519694204D+00 E-N=-1.027521332302D+02 KE= 3.887878023580D+01 Symmetry A1 KE= 3.577952451668D+01 Symmetry A2 KE=-3.640588913487D-21 Symmetry B1 KE= 1.140394464024D+00 Symmetry B2 KE= 1.958861255103D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.268082 16.030320 2 (A1)--O -0.941536 1.245603 3 (B2)--O -0.625397 0.979431 4 (A1)--O -0.448201 1.227680 5 (B1)--O -0.402043 1.140394 6 (A1)--V 0.030549 0.058353 7 (B2)--V 0.045096 0.057668 8 (A1)--V 0.088951 0.126406 9 (B1)--V 0.094340 0.143158 10 (B2)--V 0.137245 0.172281 11 (A1)--V 0.140209 0.255467 12 (A1)--V 0.199386 0.342394 13 (B2)--V 0.226486 0.339079 14 (A2)--V 0.258454 0.295987 15 (A1)--V 0.283995 0.349559 16 (B1)--V 0.288511 0.331467 17 (B2)--V 0.335010 0.378842 18 (A1)--V 0.335104 0.420546 19 (B1)--V 0.341863 0.422680 20 (B2)--V 0.372061 0.439618 21 (A1)--V 0.395897 0.714714 22 (A1)--V 0.409294 0.627280 23 (A2)--V 0.416858 0.438065 24 (B2)--V 0.433463 0.647847 25 (A1)--V 0.538993 0.844790 26 (B1)--V 0.578775 1.006248 27 (B2)--V 0.696862 0.981328 28 (A1)--V 0.736353 1.281170 29 (B2)--V 0.795768 1.312118 30 (A2)--V 0.845499 1.017808 31 (B1)--V 0.878142 1.016087 32 (A1)--V 0.883234 1.032700 33 (B2)--V 0.916527 1.075463 34 (A1)--V 0.942534 1.403347 35 (B1)--V 0.957079 1.050306 36 (A1)--V 0.978215 1.278775 37 (B2)--V 0.991580 1.076714 38 (A2)--V 1.017129 1.063341 39 (B2)--V 1.029550 1.243668 40 (A1)--V 1.071172 1.214977 41 (B1)--V 1.073325 1.223775 42 (A2)--V 1.093589 1.283507 43 (A1)--V 1.098448 1.252702 44 (B1)--V 1.252481 1.403895 45 (A1)--V 1.256170 1.404654 46 (B2)--V 1.367396 1.456947 47 (A2)--V 1.386238 1.450896 48 (B2)--V 1.441225 1.650878 49 (A1)--V 1.447040 1.765247 50 (A1)--V 1.538114 1.930415 51 (B1)--V 1.549449 1.642210 52 (B2)--V 1.630189 2.003138 53 (B1)--V 1.635788 2.338505 54 (A1)--V 1.923723 2.393718 55 (B2)--V 1.924585 2.713584 56 (A2)--V 2.052587 2.241710 57 (B2)--V 2.093701 2.323864 58 (A1)--V 2.252001 3.839614 59 (B2)--V 2.859793 3.813841 60 (B1)--V 2.863601 5.033202 61 (A1)--V 2.952730 4.478711 62 (A1)--V 2.968049 5.019796 63 (A2)--V 3.204882 4.062377 64 (B1)--V 3.343327 4.353537 65 (A1)--V 3.400408 4.260552 66 (B2)--V 3.421052 4.184855 67 (B1)--V 3.427855 3.896785 68 (A1)--V 3.429838 4.110013 69 (A2)--V 3.511240 4.019237 70 (B1)--V 3.558761 4.372909 71 (B2)--V 3.568180 4.237609 72 (A1)--V 3.611076 4.535369 73 (B2)--V 3.764715 5.549186 74 (A1)--V 3.832114 4.535976 75 (B2)--V 4.009627 5.374142 76 (A2)--V 4.199968 4.616464 77 (A1)--V 4.222769 4.650666 78 (B2)--V 4.237599 4.633294 79 (B1)--V 4.241051 4.689450 80 (A1)--V 4.620769 5.433868 81 (B1)--V 4.646678 5.159862 82 (A2)--V 4.711528 5.192316 83 (A1)--V 4.909924 5.412496 84 (B2)--V 4.922778 5.386249 85 (A2)--V 5.223281 5.883445 86 (B2)--V 5.265019 6.172650 87 (B1)--V 5.301173 5.815296 88 (A1)--V 5.662808 7.706622 89 (A1)--V 5.890020 7.241101 90 (B2)--V 6.053955 6.802289 91 (B2)--V 6.355219 7.226241 92 (A1)--V 14.790179 34.575350 Total kinetic energy from orbitals= 4.124685435193D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.40047 225.10201 80.32199 75.08595 2 H(1) 0.01272 28.43194 10.14522 9.48387 3 H(1) 0.01272 28.43194 10.14522 9.48387 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.687109 -1.077506 0.390398 2 Atom -0.051884 0.093808 -0.041924 3 Atom -0.051884 0.093808 -0.041924 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.079374 3 Atom 0.000000 0.000000 0.079374 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0775 -144.591 -51.594 -48.230 0.0000 1.0000 0.0000 1 C(13) Bbb 0.3904 52.388 18.693 17.475 0.0000 0.0000 1.0000 Bcc 0.6871 92.203 32.900 30.756 1.0000 0.0000 0.0000 Baa -0.0785 -41.878 -14.943 -13.969 0.0000 0.4184 0.9083 2 H(1) Bbb -0.0519 -27.683 -9.878 -9.234 1.0000 0.0000 0.0000 Bcc 0.1304 69.561 24.821 23.203 0.0000 0.9083 -0.4184 Baa -0.0785 -41.878 -14.943 -13.969 0.0000 -0.4184 0.9083 3 H(1) Bbb -0.0519 -27.683 -9.878 -9.234 1.0000 0.0000 0.0000 Bcc 0.1304 69.561 24.821 23.203 0.0000 0.9083 0.4184 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 22:19:31 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\C1H2(3)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\C\H,1,1.0809 7342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B 1\HF=-38.9324439\MP2=-39.0574467\MP3=-39.073897\PUHF=-38.9324439\PMP2- 0=-39.0574467\MP4SDQ=-39.0758107\CCSD=-39.0763548\CCSD(T)=-39.0800456\ RMSD=2.046e-09\PG=C02V [C2(C1),SGV(H2)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 1 hours 22 minutes 4.0 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 22:19:31 2019.