Entering Gaussian System, Link 0=g09 Input=CH2_1A1.inp Output=CH2_1A1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118023.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118024. 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 22:12:59 2019, MaxMem= 13421772800 cpu: 2.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 CH H 1 CH 2 HCH Variables: CH 1.11793 HCH 99.85526 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 22:12:59 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 1.117929 3 1 0 1.101432 0.000000 -0.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.117929 0.000000 3 H 1.117929 1.710950 0.000000 Stoichiometry CH2 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 0.179918 2 1 0 0.000000 0.855475 -0.539754 3 1 0 0.000000 -0.855475 -0.539754 --------------------------------------------------------------------- Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 Leave Link 202 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 0.3 (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 0.339995817360 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 0.339995817360 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 0.339995817360 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.339995817360 0.4402000000D-01 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.339995817360 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 0.339995817360 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.339995817360 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.339995817360 0.3569000000D-01 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.339995817360 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.339995817360 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.339995817360 0.1000000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.339995817360 0.7610000000D+00 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.339995817360 0.2680000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.616613727611 -1.019987452081 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 1.616613727611 -1.019987452081 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.616613727611 -1.019987452081 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.616613727611 -1.019987452081 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.616613727611 -1.019987452081 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.616613727611 -1.019987452081 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.616613727611 -1.019987452081 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.616613727611 -1.019987452081 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.616613727611 -1.019987452081 0.2470000000D+00 0.1000000000D+01 Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.616613727611 -1.019987452081 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 -1.616613727611 -1.019987452081 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.616613727611 -1.019987452081 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.616613727611 -1.019987452081 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.616613727611 -1.019987452081 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.616613727611 -1.019987452081 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.616613727611 -1.019987452081 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.616613727611 -1.019987452081 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.616613727611 -1.019987452081 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9895466256 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 22:12:59 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= 1.72D-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 22:12:59 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 0.7 (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= -38.9266563747316 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 22:13:00 2019, MaxMem= 13421772800 cpu: 5.1 (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= -38.8652961777465 DIIS: error= 2.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.8652961777465 IErMin= 1 ErrMin= 2.24D-02 ErrMax= 2.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-02 BMatP= 6.05D-02 IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.421 Goal= None Shift= 0.000 GapD= 0.421 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.04D-03 MaxDP=4.49D-02 OVMax= 6.80D-02 Cycle 2 Pass 1 IDiag 1: E= -38.8911194476889 Delta-E= -0.025823269942 Rises=F Damp=F DIIS: error= 5.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.8911194476889 IErMin= 2 ErrMin= 5.51D-03 ErrMax= 5.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 6.05D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02 Coeff-Com: 0.224D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.212D-01 0.979D+00 Gap= 0.437 Goal= None Shift= 0.000 RMSDP=6.67D-04 MaxDP=3.19D-02 DE=-2.58D-02 OVMax= 2.00D-02 Cycle 3 Pass 1 IDiag 1: E= -38.8926062076189 Delta-E= -0.001486759930 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.8926062076189 IErMin= 3 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-05 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.170D-01 0.154D+00 0.863D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.168D-01 0.151D+00 0.865D+00 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=1.40D-03 DE=-1.49D-03 OVMax= 4.36D-03 Cycle 4 Pass 1 IDiag 1: E= -38.8927156901451 Delta-E= -0.000109482526 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.8927156901451 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 9.79D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.447D-02-0.580D-01-0.267D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.446D-02-0.578D-01-0.266D+00 0.132D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=6.05D-04 DE=-1.09D-04 OVMax= 1.54D-03 Cycle 5 Pass 1 IDiag 1: E= -38.8927207472197 Delta-E= -0.000005057075 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.8927207472197 IErMin= 5 ErrMin= 7.20D-05 ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-03 0.128D-01 0.588D-01-0.444D+00 0.137D+01 Coeff: -0.823D-03 0.128D-01 0.588D-01-0.444D+00 0.137D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=3.61D-04 DE=-5.06D-06 OVMax= 5.01D-04 Cycle 6 Pass 1 IDiag 1: E= -38.8927210383711 Delta-E= -0.000000291151 Rises=F Damp=F DIIS: error= 7.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.8927210383711 IErMin= 6 ErrMin= 7.39D-06 ErrMax= 7.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 6.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.205D-02-0.100D-01 0.881D-01-0.382D+00 0.131D+01 Coeff: 0.112D-03-0.205D-02-0.100D-01 0.881D-01-0.382D+00 0.131D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=6.25D-05 DE=-2.91D-07 OVMax= 8.19D-05 Cycle 7 Pass 1 IDiag 1: E= -38.8927210441789 Delta-E= -0.000000005808 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.8927210441789 IErMin= 7 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-04 0.449D-03 0.226D-02-0.210D-01 0.996D-01-0.402D+00 Coeff-Com: 0.132D+01 Coeff: -0.236D-04 0.449D-03 0.226D-02-0.210D-01 0.996D-01-0.402D+00 Coeff: 0.132D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.45D-06 DE=-5.81D-09 OVMax= 9.96D-06 Cycle 8 Pass 1 IDiag 1: E= -38.8927210442842 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.8927210442842 IErMin= 8 ErrMin= 3.40D-07 ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-05-0.366D-04-0.196D-03 0.212D-02-0.130D-01 0.661D-01 Coeff-Com: -0.427D+00 0.137D+01 Coeff: 0.163D-05-0.366D-04-0.196D-03 0.212D-02-0.130D-01 0.661D-01 Coeff: -0.427D+00 0.137D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=1.15D-06 DE=-1.05D-10 OVMax= 2.48D-06 Cycle 9 Pass 1 IDiag 1: E= -38.8927210442902 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.8927210442902 IErMin= 9 ErrMin= 4.28D-08 ErrMax= 4.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-06-0.801D-05-0.363D-04 0.285D-03-0.625D-03 0.930D-03 Coeff-Com: 0.383D-01-0.280D+00 0.124D+01 Coeff: 0.485D-06-0.801D-05-0.363D-04 0.285D-03-0.625D-03 0.930D-03 Coeff: 0.383D-01-0.280D+00 0.124D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=7.07D-09 MaxDP=2.25D-07 DE=-6.03D-12 OVMax= 2.86D-07 SCF Done: E(ROHF) = -38.8927210443 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.882123609594D+01 PE=-1.022921625875D+02 EE= 1.858865882163D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 22:13:01 2019, MaxMem= 13421772800 cpu: 18.5 (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 = 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 2.29D-04 Largest core mixing into a valence orbital is 3.67D-05 Largest valence mixing into a core orbital is 2.29D-04 Largest core mixing into a valence orbital is 3.67D-05 Range of M.O.s used for correlation: 2 92 NBasis= 92 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 91 NOA= 3 NOB= 3 NVA= 88 NVB= 88 **** Warning!!: The largest alpha MO coefficient is 0.25457839D+02 **** Warning!!: The largest beta MO coefficient is 0.25457839D+02 Singles contribution to E2= -0.3485429657D-14 Leave Link 801 at Thu Apr 4 22:13:01 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= 3 LenV= 13421363660 LASXX= 282662 LTotXX= 282662 LenRXX= 577530 LTotAB= 294868 MaxLAS= 1034670 LenRXY= 0 NonZer= 860192 LenScr= 1769472 LnRSAI= 1034670 LnScr1= 2162688 LExtra= 0 Total= 5544360 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 3. (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= 3 LenV= 13421363660 LASXX= 282662 LTotXX= 282662 LenRXX= 557230 LTotAB= 274568 MaxLAS= 1034670 LenRXY= 0 NonZer= 839892 LenScr= 1769472 LnRSAI= 1034670 LnScr1= 2162688 LExtra= 0 Total= 5524060 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.3762751429D-02 E2= -0.1045413251D-01 alpha-beta T2 = 0.4140965181D-01 E2= -0.1205128164D+00 beta-beta T2 = 0.3762751429D-02 E2= -0.1045413251D-01 ANorm= 0.1024175353D+01 E2 = -0.1414210814D+00 EUMP2 = -0.39034142125705D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.38892721044D+02 E(PMP2)= -0.39034142126D+02 Leave Link 804 at Thu Apr 4 22:13:02 2019, MaxMem= 13421772800 cpu: 13.4 (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= 9 NAA= 3 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. MP4(R+Q)= 0.22941873D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4020927D-02 conv= 1.00D-05. RLE energy= -0.1383085778 E3= -0.19759325D-01 EROMP3= -0.39053901451D+02 E4(SDQ)= -0.32136599D-02 ROMP4(SDQ)= -0.39057115111D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13823853 E(Corr)= -39.030959578 NORM(A)= 0.10228688D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.5980345D-01 conv= 1.00D-05. RLE energy= -0.1411480471 DE(Corr)= -0.15756691 E(CORR)= -39.050287956 Delta=-1.93D-02 NORM(A)= 0.10240749D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.4490463D-01 conv= 1.00D-05. RLE energy= -0.1490258014 DE(Corr)= -0.15832981 E(CORR)= -39.051050858 Delta=-7.63D-04 NORM(A)= 0.10282404D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.0152305D-01 conv= 1.00D-05. RLE energy= -0.1650918510 DE(Corr)= -0.16070415 E(CORR)= -39.053425192 Delta=-2.37D-03 NORM(A)= 0.10407707D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.1363923D-02 conv= 1.00D-05. RLE energy= -0.1642472014 DE(Corr)= -0.16598593 E(CORR)= -39.058706971 Delta=-5.28D-03 NORM(A)= 0.10409503D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.4120737D-02 conv= 1.00D-05. RLE energy= -0.1666342796 DE(Corr)= -0.16581645 E(CORR)= -39.058537494 Delta= 1.69D-04 NORM(A)= 0.10437397D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.4874913D-03 conv= 1.00D-05. RLE energy= -0.1666254061 DE(Corr)= -0.16662398 E(CORR)= -39.059345023 Delta=-8.08D-04 NORM(A)= 0.10438009D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 8.6974413D-04 conv= 1.00D-05. RLE energy= -0.1666171130 DE(Corr)= -0.16662272 E(CORR)= -39.059343764 Delta= 1.26D-06 NORM(A)= 0.10437864D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 3.0516416D-04 conv= 1.00D-05. RLE energy= -0.1666172758 DE(Corr)= -0.16661581 E(CORR)= -39.059336859 Delta= 6.90D-06 NORM(A)= 0.10437974D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.2498612D-04 conv= 1.00D-05. RLE energy= -0.1666188601 DE(Corr)= -0.16661772 E(CORR)= -39.059338763 Delta=-1.90D-06 NORM(A)= 0.10438007D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 3.0575848D-05 conv= 1.00D-05. RLE energy= -0.1666190167 DE(Corr)= -0.16661880 E(CORR)= -39.059339847 Delta=-1.08D-06 NORM(A)= 0.10438013D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.1463629D-05 conv= 1.00D-05. RLE energy= -0.1666189976 DE(Corr)= -0.16661898 E(CORR)= -39.059340020 Delta=-1.73D-07 NORM(A)= 0.10438014D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 5.7337117D-06 conv= 1.00D-05. RLE energy= -0.1666189368 DE(Corr)= -0.16661895 E(CORR)= -39.059339993 Delta= 2.71D-08 NORM(A)= 0.10438013D+01 CI/CC converged in 13 iterations to DelEn= 2.71D-08 Conv= 1.00D-07 ErrA1= 5.73D-06 Conv= 1.00D-05 Largest amplitude= 8.32D-02 Time for triples= 3744.61 seconds. T4(CCSD)= -0.52166408D-02 T5(CCSD)= 0.91988167D-04 CCSD(T)= -0.39064464646D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 4036.5 (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) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.29697 -0.89164 -0.55835 -0.39985 Alpha virt. eigenvalues -- 0.02448 0.02853 0.04755 0.09465 0.12175 Alpha virt. eigenvalues -- 0.12920 0.14275 0.21858 0.24191 0.25815 Alpha virt. eigenvalues -- 0.26708 0.28059 0.33840 0.35303 0.37293 Alpha virt. eigenvalues -- 0.37827 0.39560 0.39935 0.41636 0.42819 Alpha virt. eigenvalues -- 0.62532 0.63448 0.63705 0.70141 0.81695 Alpha virt. eigenvalues -- 0.83248 0.84680 0.85042 0.93575 0.94755 Alpha virt. eigenvalues -- 0.95903 0.98430 1.02402 1.03207 1.06546 Alpha virt. eigenvalues -- 1.07911 1.10864 1.13212 1.16901 1.27372 Alpha virt. eigenvalues -- 1.28615 1.29890 1.32935 1.43975 1.44670 Alpha virt. eigenvalues -- 1.51975 1.53523 1.62073 1.69892 1.82745 Alpha virt. eigenvalues -- 1.95997 1.96123 2.05688 2.16748 2.82402 Alpha virt. eigenvalues -- 2.87262 2.92570 3.06568 3.22260 3.28218 Alpha virt. eigenvalues -- 3.34122 3.40631 3.47637 3.52179 3.56667 Alpha virt. eigenvalues -- 3.61564 3.64164 3.70281 3.73490 3.85738 Alpha virt. eigenvalues -- 3.96841 4.00359 4.18873 4.19741 4.33596 Alpha virt. eigenvalues -- 4.49707 4.55853 4.66808 4.84614 4.97965 Alpha virt. eigenvalues -- 5.01691 5.14640 5.22153 5.30863 5.56935 Alpha virt. eigenvalues -- 5.61647 6.50615 13.98867 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -11.29697 -0.89164 -0.55835 -0.39985 0.02448 1 1 C 1S 0.97916 -0.17448 0.00000 -0.08934 0.00000 2 2S -0.00879 0.44514 0.00000 0.24763 0.00000 3 3S 0.04061 0.10165 0.00000 0.06354 0.00000 4 4S 0.00701 0.32845 0.00000 0.32142 0.00000 5 5S 0.00057 0.01982 0.00000 0.04800 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.17688 7 6PY 0.00000 0.00000 0.24076 0.00000 0.00000 8 6PZ -0.00286 -0.07148 0.00000 0.27014 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.25984 10 7PY 0.00000 0.00000 0.31926 0.00000 0.00000 11 7PZ 0.00192 -0.11475 0.00000 0.35689 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.35048 13 8PY 0.00000 0.00000 0.25762 0.00000 0.00000 14 8PZ -0.00016 -0.05383 0.00000 0.25872 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.61842 16 9PY 0.00000 0.00000 0.01841 0.00000 0.00000 17 9PZ 0.00002 -0.00023 0.00000 0.02516 0.00000 18 10D 0 0.00031 0.00466 0.00000 -0.00964 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00557 20 10D-1 0.00000 0.00000 -0.02565 0.00000 0.00000 21 10D+2 -0.00062 -0.01028 0.00000 0.00575 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00045 0.01163 0.00000 -0.02177 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01136 25 11D-1 0.00000 0.00000 -0.05957 0.00000 0.00000 26 11D+2 0.00008 -0.02281 0.00000 0.00735 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00037 0.00344 0.00000 -0.01842 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.10398 30 12D-1 0.00000 0.00000 -0.04190 0.00000 0.00000 31 12D+2 -0.00008 -0.00650 0.00000 -0.00020 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00019 0.00239 0.00000 -0.00281 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00290 35 13F-1 0.00000 0.00000 0.00160 0.00000 0.00000 36 13F+2 0.00034 0.00483 0.00000 0.00100 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00192 39 13F-3 0.00000 0.00000 0.00040 0.00000 0.00000 40 14F 0 -0.00010 0.00133 0.00000 -0.00069 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00394 42 14F-1 0.00000 0.00000 0.00867 0.00000 0.00000 43 14F+2 -0.00050 0.00623 0.00000 0.00270 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00153 46 14F-3 0.00000 0.00000 -0.00134 0.00000 0.00000 47 2 H 1S 0.00038 0.10940 0.14172 -0.06792 0.00000 48 2S 0.00126 0.10786 0.18729 -0.11946 0.00000 49 3S -0.00289 -0.02961 -0.05053 -0.06921 0.00000 50 4S -0.00010 -0.00260 -0.01466 -0.00280 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00638 52 5PY 0.00008 -0.00933 -0.00681 0.00676 0.00000 53 5PZ -0.00008 0.00644 0.00962 0.00125 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.01944 55 6PY -0.00019 0.00039 0.00470 0.00860 0.00000 56 6PZ -0.00034 -0.00284 0.00755 0.01083 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 -0.06977 58 7PY 0.00066 0.01282 0.02081 -0.00317 0.00000 59 7PZ -0.00117 -0.01185 -0.02095 0.00154 0.00000 60 8D 0 -0.00011 -0.00022 0.00128 0.00187 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00131 62 8D-1 0.00036 -0.00183 -0.00272 0.00065 0.00000 63 8D+2 0.00012 -0.00088 -0.00032 0.00161 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00228 65 9D 0 -0.00026 -0.00032 0.00065 0.00188 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00174 67 9D-1 0.00025 0.00333 0.00124 -0.00315 0.00000 68 9D+2 0.00001 0.00288 0.00107 -0.00223 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00796 70 3 H 1S 0.00038 0.10940 -0.14172 -0.06792 0.00000 71 2S 0.00126 0.10786 -0.18729 -0.11946 0.00000 72 3S -0.00289 -0.02961 0.05053 -0.06921 0.00000 73 4S -0.00010 -0.00260 0.01466 -0.00280 0.00000 74 5PX 0.00000 0.00000 0.00000 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8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 9D+1 0.00000 67 9D-1 0.00000 0.00005 68 9D+2 0.00000 0.00000 0.00003 69 9D-2 0.00000 0.00000 0.00000 0.00000 70 3 H 1S 0.00000 0.00000 -0.00016 0.00000 0.07333 71 2S 0.00000 0.00000 -0.00029 0.00000 0.06562 72 3S 0.00000 0.00000 -0.00004 0.00000 -0.00426 73 4S 0.00000 0.00000 0.00000 0.00000 -0.00062 74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000 79 6PZ 0.00000 0.00004 0.00000 0.00000 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2S 0.12197 72 3S -0.00693 0.01646 73 4S -0.00200 0.00144 0.00046 74 5PX 0.00000 0.00000 0.00000 0.00000 75 5PY 0.00000 0.00000 0.00000 0.00000 0.00036 76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 6PY 0.00000 0.00000 0.00000 0.00000 0.00003 79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00010 82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5PZ 0.00027 77 6PX 0.00000 0.00000 78 6PY 0.00000 0.00000 0.00019 79 6PZ 0.00008 0.00000 0.00000 0.00036 80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 7PY 0.00000 0.00000 0.00009 0.00000 0.00000 82 7PZ -0.00010 0.00000 0.00000 -0.00013 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7PY 0.00122 82 7PZ 0.00000 0.00117 83 8D 0 0.00000 0.00000 0.00001 84 8D+1 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D+2 0.00001 87 8D-2 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00001 89 9D+1 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00005 91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 91 9D+2 0.00003 92 9D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96556 0.98278 0.98278 0.00000 2 2S 0.96745 0.48373 0.48373 0.00000 3 3S 0.19665 0.09832 0.09832 0.00000 4 4S 0.76447 0.38224 0.38224 0.00000 5 5S 0.04379 0.02190 0.02190 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 7 6PY 0.28048 0.14024 0.14024 0.00000 8 6PZ 0.35494 0.17747 0.17747 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.56366 0.28183 0.28183 0.00000 11 7PZ 0.69025 0.34513 0.34513 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 13 8PY 0.39303 0.19651 0.19651 0.00000 14 8PZ 0.42205 0.21102 0.21102 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 16 9PY 0.01336 0.00668 0.00668 0.00000 17 9PZ 0.01974 0.00987 0.00987 0.00000 18 10D 0 0.00100 0.00050 0.00050 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00875 0.00437 0.00437 0.00000 21 10D+2 0.00187 0.00093 0.00093 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00430 0.00215 0.00215 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.04066 0.02033 0.02033 0.00000 26 11D+2 0.00718 0.00359 0.00359 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00237 0.00118 0.00118 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.02008 0.01004 0.01004 0.00000 31 12D+2 0.00102 0.00051 0.00051 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00027 0.00014 0.00014 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00024 0.00012 0.00012 0.00000 36 13F+2 0.00072 0.00036 0.00036 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 -0.00004 -0.00002 -0.00002 0.00000 40 14F 0 0.00014 0.00007 0.00007 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00168 0.00084 0.00084 0.00000 43 14F+2 0.00087 0.00044 0.00044 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00019 0.00010 0.00010 0.00000 47 2 H 1S 0.26129 0.13064 0.13064 0.00000 48 2S 0.40782 0.20391 0.20391 0.00000 49 3S -0.06908 -0.03454 -0.03454 0.00000 50 4S -0.00459 -0.00229 -0.00229 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00472 0.00236 0.00236 0.00000 53 5PZ 0.00387 0.00194 0.00194 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00273 0.00136 0.00136 0.00000 56 6PZ 0.00862 0.00431 0.00431 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00488 0.00244 0.00244 0.00000 59 7PZ -0.00664 -0.00332 -0.00332 0.00000 60 8D 0 0.00064 0.00032 0.00032 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00066 0.00033 0.00033 0.00000 63 8D+2 0.00037 0.00018 0.00018 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00165 0.00082 0.00082 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00087 0.00043 0.00043 0.00000 68 9D+2 -0.00116 -0.00058 -0.00058 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 70 3 H 1S 0.26129 0.13064 0.13064 0.00000 71 2S 0.40782 0.20391 0.20391 0.00000 72 3S -0.06908 -0.03454 -0.03454 0.00000 73 4S -0.00459 -0.00229 -0.00229 0.00000 74 5PX 0.00000 0.00000 0.00000 0.00000 75 5PY 0.00472 0.00236 0.00236 0.00000 76 5PZ 0.00387 0.00194 0.00194 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00000 78 6PY 0.00273 0.00136 0.00136 0.00000 79 6PZ 0.00862 0.00431 0.00431 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00000 81 7PY 0.00488 0.00244 0.00244 0.00000 82 7PZ -0.00664 -0.00332 -0.00332 0.00000 83 8D 0 0.00064 0.00032 0.00032 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00066 0.00033 0.00033 0.00000 86 8D+2 0.00037 0.00018 0.00018 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00165 0.00082 0.00082 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00087 0.00043 0.00043 0.00000 91 9D+2 -0.00116 -0.00058 -0.00058 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 6.244736 0.260987 0.260987 2 H 0.260987 0.322141 0.033517 3 H 0.260987 0.033517 0.322141 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.766710 0.000000 2 H 0.383355 0.000000 3 H 0.383355 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): = 25.3400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8841 Tot= 1.8841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4587 YY= -7.2620 ZZ= -9.6005 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3151 YY= 0.5117 ZZ= -1.8268 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4533 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5425 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.3248 YYYY= -14.9101 ZZZZ= -18.6935 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8104 XXZZ= -4.2044 YYZZ= -5.2341 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.989546625603D+00 E-N=-1.022921625352D+02 KE= 3.882123609594D+01 Symmetry A1 KE= 3.687274552289D+01 Symmetry A2 KE= 1.268409304331D-34 Symmetry B1 KE= 8.805658657730D-33 Symmetry B2 KE= 1.948490573051D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.296973 16.036021 2 (A1)--O -0.891638 1.254581 3 (B2)--O -0.558345 0.974245 4 (A1)--O -0.399849 1.145771 5 (B1)--V 0.024482 0.442073 6 (A1)--V 0.028531 0.061985 7 (B2)--V 0.047555 0.064088 8 (A1)--V 0.094654 0.136692 9 (B1)--V 0.121751 0.458852 10 (B2)--V 0.129202 0.145980 11 (A1)--V 0.142751 0.280511 12 (B2)--V 0.218577 0.403491 13 (A1)--V 0.241913 0.326386 14 (A1)--V 0.258147 0.371449 15 (A2)--V 0.267081 0.307378 16 (B1)--V 0.280594 0.373674 17 (B2)--V 0.338405 0.395166 18 (A1)--V 0.353029 0.453349 19 (B1)--V 0.372926 0.488091 20 (B2)--V 0.378273 0.394179 21 (A2)--V 0.395602 0.404579 22 (A1)--V 0.399346 0.607818 23 (A1)--V 0.416358 0.554770 24 (B2)--V 0.428193 0.771953 25 (B2)--V 0.625317 0.946022 26 (A1)--V 0.634484 0.969151 27 (B1)--V 0.637050 1.247666 28 (A1)--V 0.701409 1.345952 29 (B1)--V 0.816953 0.907804 30 (A1)--V 0.832483 0.987592 31 (B2)--V 0.846802 1.330061 32 (A2)--V 0.850423 1.015404 33 (B1)--V 0.935746 1.070559 34 (B2)--V 0.947553 1.075883 35 (A1)--V 0.959026 1.632057 36 (B2)--V 0.984297 1.150091 37 (A2)--V 1.024016 1.125708 38 (A1)--V 1.032069 1.157712 39 (B2)--V 1.065457 1.147340 40 (A1)--V 1.079113 1.164659 41 (B1)--V 1.108645 1.281344 42 (A1)--V 1.132120 1.295038 43 (A2)--V 1.169010 1.296001 44 (B1)--V 1.273717 1.388602 45 (A1)--V 1.286146 1.425504 46 (B2)--V 1.298904 1.355503 47 (A2)--V 1.329352 1.389726 48 (A1)--V 1.439751 1.557237 49 (B1)--V 1.446703 1.533444 50 (B2)--V 1.519745 1.625078 51 (A1)--V 1.535234 2.142774 52 (B2)--V 1.620727 1.957854 53 (B1)--V 1.698924 2.379687 54 (B2)--V 1.827447 2.401769 55 (B2)--V 1.959974 2.441919 56 (A2)--V 1.961225 2.159476 57 (A1)--V 2.056881 2.387721 58 (A1)--V 2.167479 3.595057 59 (B1)--V 2.824016 5.130580 60 (A1)--V 2.872622 4.119406 61 (B2)--V 2.925702 3.869255 62 (A1)--V 3.065680 5.567377 63 (A2)--V 3.222596 4.075028 64 (B1)--V 3.282176 4.114788 65 (A1)--V 3.341223 4.015714 66 (B1)--V 3.406310 3.848530 67 (B2)--V 3.476371 4.066317 68 (A1)--V 3.521794 4.518063 69 (B2)--V 3.566675 5.012386 70 (B1)--V 3.615639 4.500937 71 (A1)--V 3.641644 4.476445 72 (A2)--V 3.702806 4.358033 73 (B2)--V 3.734901 4.819199 74 (A1)--V 3.857385 4.595576 75 (A2)--V 3.968409 4.283995 76 (B2)--V 4.003588 5.464429 77 (A1)--V 4.188732 4.711684 78 (B2)--V 4.197408 4.570199 79 (B1)--V 4.335960 4.702396 80 (A1)--V 4.497074 5.016218 81 (B1)--V 4.558528 5.132555 82 (A2)--V 4.668079 5.114740 83 (B2)--V 4.846143 5.265722 84 (B2)--V 4.979647 5.598186 85 (B1)--V 5.016915 5.560631 86 (A2)--V 5.146402 5.791174 87 (A1)--V 5.221527 6.965625 88 (A1)--V 5.308626 6.461200 89 (B2)--V 5.569353 6.489153 90 (A1)--V 5.616473 6.446402 91 (B2)--V 6.506154 7.476384 92 (A1)--V 13.988672 32.849844 Total kinetic energy from orbitals= 3.882123609594D+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 -------------------------------------------------------- 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 6.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.1179292 1\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF =-38.892721\MP2=-39.0341421\MP3=-39.0539015\PUHF=-38.892721\PMP2-0=-39 .0341421\MP4SDQ=-39.0571151\CCSD=-39.05934\CCSD(T)=-39.0644646\RMSD=7. 072e-09\PG=C02V [C2(C1),SGV(H2)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 1 hours 8 minutes 23.9 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 22:15:57 2019.