Entering Gaussian System, Link 0=g09 Input=CH.inp Output=CH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-117717.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 117718. 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 22:11:47 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 RCH Variables: RCH 1.13063 NAtoms= 2 NQM= 2 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 IAtWgt= 12 1 AtmWgt= 12.0000000 1.0078250 NucSpn= 0 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 Leave Link 101 at Thu Apr 4 22:11:48 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 1.130626 --------------------------------------------------------------------- Stoichiometry CH(2) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.161518 2 1 0 0.000000 0.000000 -0.969108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 Leave Link 202 at Thu Apr 4 22:11:48 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 41 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 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 0.305224793630 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 0.305224793630 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.305224793630 0.4402000000D-01 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.305224793630 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 0.305224793630 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.305224793630 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.305224793630 0.3569000000D-01 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.305224793630 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.305224793630 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.305224793630 0.1000000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.305224793630 0.7610000000D+00 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.305224793630 0.2680000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.831348761781 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 0.000000000000 -1.831348761781 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.831348761781 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.831348761781 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.831348761781 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.831348761781 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.831348761781 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.831348761781 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.831348761781 0.2470000000D+00 0.1000000000D+01 There are 37 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 69 basis functions, 99 primitive gaussians, 80 cartesian basis functions 4 alpha electrons 3 beta electrons nuclear repulsion energy 2.8082347012 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 22:11:48 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. NBasis= 69 RedAO= T EigKep= 4.32D-04 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 Leave Link 302 at Thu Apr 4 22:11:48 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 22:11:48 2019, MaxMem= 13421772800 cpu: 0.5 (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= -38.2232712173569 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) Leave Link 401 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 4.7 (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=4925458. IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 LenX= 13420219505 LenY= 13420212664 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.2662621586688 DIIS: error= 3.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.2662621586688 IErMin= 1 ErrMin= 3.08D-02 ErrMax= 3.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 4.56D-02 IDIUse=3 WtCom= 6.92D-01 WtEn= 3.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.144 Goal= None Shift= 0.000 GapD= 0.144 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.67D-03 MaxDP=5.19D-02 OVMax= 4.23D-02 Cycle 2 Pass 1 IDiag 1: E= -38.2713666810165 Delta-E= -0.005104522348 Rises=F Damp=T DIIS: error= 1.69D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.2713666810165 IErMin= 2 ErrMin= 1.69D-02 ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 4.56D-02 IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 Coeff-Com: -0.109D+01 0.209D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.905D+00 0.191D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.81D-03 MaxDP=3.85D-02 DE=-5.10D-03 OVMax= 6.54D-02 Cycle 3 Pass 1 IDiag 1: E= -38.2761045272648 Delta-E= -0.004737846248 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.2761045272648 IErMin= 3 ErrMin= 4.55D-03 ErrMax= 4.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-04 BMatP= 1.28D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02 Coeff-Com: -0.547D+00 0.103D+01 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.522D+00 0.979D+00 0.543D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.26D-04 MaxDP=3.22D-02 DE=-4.74D-03 OVMax= 5.37D-02 Cycle 4 Pass 1 IDiag 1: E= -38.2773260881272 Delta-E= -0.001221560862 Rises=F Damp=F DIIS: error= 8.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.2773260881272 IErMin= 4 ErrMin= 8.83D-04 ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 4.66D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 Coeff-Com: -0.180D+00 0.332D+00 0.555D-01 0.793D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D+00 0.329D+00 0.550D-01 0.794D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=5.78D-03 DE=-1.22D-03 OVMax= 4.04D-03 Cycle 5 Pass 1 IDiag 1: E= -38.2773624126387 Delta-E= -0.000036324511 Rises=F Damp=F DIIS: error= 5.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.2773624126387 IErMin= 5 ErrMin= 5.69D-04 ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 2.86D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03 Coeff-Com: 0.617D-01-0.115D+00-0.135D+00-0.331D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.613D-01-0.115D+00-0.134D+00-0.329D+00 0.152D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=4.47D-03 DE=-3.63D-05 OVMax= 8.81D-03 Cycle 6 Pass 1 IDiag 1: E= -38.2773769368380 Delta-E= -0.000014524199 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.2773769368380 IErMin= 6 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 5.64D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.201D-01-0.378D-01 0.322D-01 0.322D-02-0.188D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D-01-0.377D-01 0.322D-01 0.321D-02-0.187D-01 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=1.29D-03 DE=-1.45D-05 OVMax= 1.99D-03 Cycle 7 Pass 1 IDiag 1: E= -38.2773791722361 Delta-E= -0.000002235398 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.2773791722361 IErMin= 7 ErrMin= 4.83D-05 ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.680D-03 0.115D-01 0.333D-01-0.885D-01-0.657D-01 Coeff-Com: 0.111D+01 Coeff: 0.339D-03-0.680D-03 0.115D-01 0.333D-01-0.885D-01-0.657D-01 Coeff: 0.111D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=4.38D-04 DE=-2.24D-06 OVMax= 5.35D-04 Cycle 8 Pass 1 IDiag 1: E= -38.2773792896159 Delta-E= -0.000000117380 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.2773792896159 IErMin= 8 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.897D-03-0.177D-02 0.364D-03-0.104D-02-0.502D-01 Coeff-Com: 0.820D-01 0.971D+00 Coeff: 0.476D-03-0.897D-03-0.177D-02 0.364D-03-0.104D-02-0.502D-01 Coeff: 0.820D-01 0.971D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=4.47D-05 DE=-1.17D-07 OVMax= 5.03D-05 Cycle 9 Pass 1 IDiag 1: E= -38.2773792909564 Delta-E= -0.000000001341 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.2773792909564 IErMin= 9 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-04 0.797D-04-0.493D-04-0.932D-03 0.326D-02 0.488D-02 Coeff-Com: -0.512D-01-0.100D+00 0.114D+01 Coeff: -0.434D-04 0.797D-04-0.493D-04-0.932D-03 0.326D-02 0.488D-02 Coeff: -0.512D-01-0.100D+00 0.114D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=1.05D-05 DE=-1.34D-09 OVMax= 2.20D-05 Cycle 10 Pass 1 IDiag 1: E= -38.2773792911445 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -38.2773792911445 IErMin=10 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 7.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04 0.241D-04 0.256D-04 0.397D-05 0.493D-04 0.178D-02 Coeff-Com: 0.523D-03-0.380D-01-0.701D-01 0.111D+01 Coeff: -0.126D-04 0.241D-04 0.256D-04 0.397D-05 0.493D-04 0.178D-02 Coeff: 0.523D-03-0.380D-01-0.701D-01 0.111D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=1.26D-06 DE=-1.88D-10 OVMax= 1.65D-06 Cycle 11 Pass 1 IDiag 1: E= -38.2773792911477 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -38.2773792911477 IErMin=11 ErrMin= 4.90D-08 ErrMax= 4.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-14 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-05-0.251D-05-0.753D-05 0.896D-05-0.685D-04-0.939D-04 Coeff-Com: 0.130D-02 0.294D-02-0.303D-01-0.190D-01 0.105D+01 Coeff: 0.137D-05-0.251D-05-0.753D-05 0.896D-05-0.685D-04-0.939D-04 Coeff: 0.130D-02 0.294D-02-0.303D-01-0.190D-01 0.105D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=3.32D-07 DE=-3.20D-12 OVMax= 6.18D-07 SCF Done: E(ROHF) = -38.2773792911 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.822669069038D+01 PE=-9.478040287669D+01 EE= 1.546809819395D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 22:11:49 2019, MaxMem= 13421772800 cpu: 14.8 (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 = 0.5000 = 0.7500 S= 0.5000 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 2.23D-04 Largest core mixing into a valence orbital is 3.62D-05 Largest valence mixing into a core orbital is 2.58D-04 Largest core mixing into a valence orbital is 5.50D-05 Range of M.O.s used for correlation: 2 69 NBasis= 69 NAE= 4 NBE= 3 NFC= 1 NFV= 0 NROrb= 68 NOA= 3 NOB= 2 NVA= 65 NVB= 66 **** Warning!!: The largest alpha MO coefficient is 0.20669103D+02 **** Warning!!: The largest beta MO coefficient is 0.20127015D+02 Singles contribution to E2= -0.2855012382D-02 Leave Link 801 at Thu Apr 4 22:11:49 2019, MaxMem= 13421772800 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 3 LenV= 13421461640 LASXX= 116724 LTotXX= 116724 LenRXX= 116724 LTotAB= 123873 MaxLAS= 660960 LenRXY= 660960 NonZer= 698904 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2219476 MaxDsk= -1 SrtSym= F 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= 2 MOrb= 2 LenV= 13421461640 LASXX= 79921 LTotXX= 79921 LenRXX= 440640 LTotAB= 77468 MaxLAS= 440640 LenRXY= 77468 NonZer= 465936 LenScr= 1310720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1828828 MaxDsk= -1 SrtSym= F 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 = 0.4350808045D-02 E2= -0.1213053804D-01 alpha-beta T2 = 0.3226189213D-01 E2= -0.8981190821D-01 beta-beta T2 = 0.1116257000D-02 E2= -0.3077532099D-02 ANorm= 0.1019549996D+01 E2 = -0.1078749907D+00 EUMP2 = -0.38385254281879D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.38277379291D+02 E(PMP2)= -0.38385254282D+02 Leave Link 804 at Thu Apr 4 22:11:50 2019, MaxMem= 13421772800 cpu: 13.3 (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=4865973. 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= 2415 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= 16 NAB= 6 NAA= 3 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. MP4(R+Q)= 0.20828188D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7609988D-02 conv= 1.00D-05. RLE energy= -0.1055051983 E3= -0.18430609D-01 EROMP3= -0.38403684891D+02 E4(SDQ)= -0.35052721D-02 ROMP4(SDQ)= -0.38407190163D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10544990 E(Corr)= -38.382829195 NORM(A)= 0.10184766D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.3623739D-01 conv= 1.00D-05. RLE energy= -0.1077217198 DE(Corr)= -0.12343602 E(CORR)= -38.400815312 Delta=-1.80D-02 NORM(A)= 0.10194669D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.2571607D-01 conv= 1.00D-05. RLE energy= -0.1168078894 DE(Corr)= -0.12403602 E(CORR)= -38.401415312 Delta=-6.00D-04 NORM(A)= 0.10245318D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 7.9778006D-02 conv= 1.00D-05. RLE energy= -0.1358307849 DE(Corr)= -0.12685455 E(CORR)= -38.404233846 Delta=-2.82D-03 NORM(A)= 0.10399250D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 2.2651769D-02 conv= 1.00D-05. RLE energy= -0.1314525355 DE(Corr)= -0.13296980 E(CORR)= -38.410349093 Delta=-6.12D-03 NORM(A)= 0.10361871D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 2.9790853D-03 conv= 1.00D-05. RLE energy= -0.1317637389 DE(Corr)= -0.13163530 E(CORR)= -38.409014596 Delta= 1.33D-03 NORM(A)= 0.10366361D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.1327093D-03 conv= 1.00D-05. RLE energy= -0.1317819212 DE(Corr)= -0.13176133 E(CORR)= -38.409140625 Delta=-1.26D-04 NORM(A)= 0.10366866D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 4.1847974D-04 conv= 1.00D-05. RLE energy= -0.1317575805 DE(Corr)= -0.13176849 E(CORR)= -38.409147777 Delta=-7.15D-06 NORM(A)= 0.10366577D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.2649366D-04 conv= 1.00D-05. RLE energy= -0.1317594478 DE(Corr)= -0.13175843 E(CORR)= -38.409137717 Delta= 1.01D-05 NORM(A)= 0.10366619D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.3112040D-05 conv= 1.00D-05. RLE energy= -0.1317600456 DE(Corr)= -0.13175936 E(CORR)= -38.409138651 Delta=-9.34D-07 NORM(A)= 0.10366642D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.3987217D-05 conv= 1.00D-05. RLE energy= -0.1317600572 DE(Corr)= -0.13175995 E(CORR)= -38.409139244 Delta=-5.93D-07 NORM(A)= 0.10366646D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.8828343D-06 conv= 1.00D-05. RLE energy= -0.1317599747 DE(Corr)= -0.13176002 E(CORR)= -38.409139314 Delta=-7.07D-08 NORM(A)= 0.10366644D+01 CI/CC converged in 12 iterations to DelEn=-7.07D-08 Conv= 1.00D-07 ErrA1= 5.88D-06 Conv= 1.00D-05 Largest amplitude= 6.16D-02 Time for triples= 1417.80 seconds. T4(CCSD)= -0.36226439D-02 T5(CCSD)= 0.19186635D-04 CCSD(T)= -0.38412742772D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 22:12:58 2019, MaxMem= 13421772800 cpu: 1577.0 (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 (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (?C) (?C) (PI) (PI) (?C) (?D) (?D) (?E) (?E) (?E) (?E) (?D) (?F) (PI) (PI) (?F) (?F) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?G) (?G) (?G) (?G) (PHI) (PHI) (?G) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.32879 -0.87156 -0.47501 -0.41534 Alpha virt. eigenvalues -- 0.01722 0.02944 0.09501 0.09781 0.12124 Alpha virt. eigenvalues -- 0.14415 0.22503 0.26746 0.27047 0.30179 Alpha virt. eigenvalues -- 0.30180 0.36782 0.38108 0.38516 0.39859 Alpha virt. eigenvalues -- 0.56503 0.57042 0.60571 0.66308 0.87348 Alpha virt. eigenvalues -- 0.87358 0.88246 0.88512 0.95176 1.06209 Alpha virt. eigenvalues -- 1.06231 1.07696 1.08138 1.08347 1.08431 Alpha virt. eigenvalues -- 1.09432 1.28737 1.29855 1.30713 1.32856 Alpha virt. eigenvalues -- 1.32965 1.54924 1.74616 1.75074 2.00713 Alpha virt. eigenvalues -- 2.64415 2.65913 2.85697 3.09999 3.21929 Alpha virt. eigenvalues -- 3.22060 3.35712 3.35719 3.41719 3.41722 Alpha virt. eigenvalues -- 3.43898 3.43898 3.55024 3.64822 3.65781 Alpha virt. eigenvalues -- 3.77427 4.14943 4.14958 4.57164 4.57919 Alpha virt. eigenvalues -- 5.02150 5.03429 5.14106 5.42069 11.22578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -11.32879 -0.87156 -0.47501 -0.41534 0.01722 1 1 C 1S 0.97928 -0.17692 -0.09979 0.00000 0.00000 2 2S -0.01036 0.45732 0.27902 0.00000 0.00000 3 3S 0.04013 0.10907 0.07278 0.00000 0.00000 4 4S 0.00546 0.34959 0.29750 0.00000 0.00000 5 5S 0.00024 0.02190 0.02902 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.34496 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.18685 8 6PZ -0.00256 -0.08352 0.24938 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.48458 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.27840 11 7PZ 0.00254 -0.13085 0.33048 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.34457 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.30338 14 8PZ -0.00111 -0.08140 0.21123 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.02233 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.56973 17 9PZ -0.00014 -0.00197 0.01146 0.00000 0.00000 18 10D 0 0.00052 0.01451 -0.01746 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 -0.00881 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00528 21 10D+2 0.00021 0.00065 0.00024 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00098 0.03521 -0.03142 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 -0.01874 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00575 26 11D+2 0.00021 0.00202 -0.00006 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00006 0.01219 -0.01508 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 -0.01628 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.06895 31 12D+2 -0.00002 0.00253 0.00124 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00012 -0.00432 0.00059 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 -0.00326 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00243 36 13F+2 -0.00001 0.00072 -0.00234 0.00000 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 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00096 40 14F 0 0.00049 -0.00716 0.00047 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 -0.00274 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00003 43 14F+2 -0.00002 0.00000 -0.00184 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00009 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00415 47 2 H 1S 0.00042 0.14181 -0.12775 0.00000 0.00000 48 2S 0.00295 0.14257 -0.21045 0.00000 0.00000 49 3S -0.00405 -0.06016 -0.09215 0.00000 0.00000 50 4S -0.00006 -0.00510 -0.00089 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00777 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00631 53 5PZ -0.00004 0.01406 -0.00888 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.02352 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.02366 56 6PZ 0.00083 -0.00415 -0.00042 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 -0.00086 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 -0.04486 59 7PZ -0.00144 -0.02872 0.00903 0.00000 0.00000 60 8D 0 -0.00034 0.00237 -0.00210 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00376 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00276 63 8D+2 0.00000 -0.00031 0.00034 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.00004 -0.00464 0.00573 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00324 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00070 68 9D+2 -0.00002 -0.00028 0.00151 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.02944 0.09501 0.09781 0.12124 0.14415 1 1 C 1S -0.02271 0.01831 0.00000 0.00000 -0.05601 2 2S 0.06465 -0.01579 0.00000 0.00000 0.16337 3 3S 0.00682 -0.00858 0.00000 0.00000 0.08321 4 4S 1.71062 -0.89875 0.00000 0.00000 -4.38151 5 5S 2.92156 -1.65368 0.00000 0.00000 -7.32550 6 6PX 0.00000 0.00000 -0.08251 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 -0.18729 0.00000 8 6PZ -0.01775 -0.06538 0.00000 0.00000 -0.03973 9 7PX 0.00000 0.00000 -0.05353 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 -0.19363 0.00000 11 7PZ -0.13416 -0.00412 0.00000 0.00000 0.23689 12 8PX 0.00000 0.00000 -0.19108 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.36539 0.00000 14 8PZ -1.07050 0.30560 0.00000 0.00000 3.19409 15 9PX 0.00000 0.00000 1.32220 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 1.24867 0.00000 17 9PZ -0.73673 1.79216 0.00000 0.00000 1.50179 18 10D 0 0.00205 -0.00254 0.00000 0.00000 -0.00032 19 10D+1 0.00000 0.00000 -0.00050 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00265 0.00000 21 10D+2 0.00020 -0.00025 0.00000 0.00000 0.00053 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.11148 -0.00053 0.00000 0.00000 -0.34661 24 11D+1 0.00000 0.00000 0.01847 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.01848 0.00000 26 11D+2 -0.00161 0.00000 0.00000 0.00000 -0.00357 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.25335 -0.33062 0.00000 0.00000 -0.70480 29 12D+1 0.00000 0.00000 -0.24106 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 -0.28895 0.00000 31 12D+2 0.00736 -0.00453 0.00000 0.00000 0.02559 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0.00000 48 2S 0.40812 0.20406 0.20406 0.00000 49 3S -0.06602 -0.03301 -0.03301 0.00000 50 4S -0.00448 -0.00224 -0.00224 0.00000 51 5PX 0.00128 0.00128 0.00000 0.00128 52 5PY 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00699 0.00350 0.00350 0.00000 54 6PX 0.01075 0.01075 0.00000 0.01075 55 6PY 0.00000 0.00000 0.00000 0.00000 56 6PZ -0.00340 -0.00170 -0.00170 0.00000 57 7PX -0.00047 -0.00047 0.00000 -0.00047 58 7PY 0.00000 0.00000 0.00000 0.00000 59 7PZ -0.01414 -0.00707 -0.00707 0.00000 60 8D 0 0.00068 0.00034 0.00034 0.00000 61 8D+1 0.00078 0.00078 0.00000 0.00078 62 8D-1 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00182 0.00091 0.00091 0.00000 66 9D+1 0.00179 0.00179 0.00000 0.00179 67 9D-1 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00001 0.00001 0.00001 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 6.195187 0.201647 2 H 0.201647 0.401519 Atomic-Atomic Spin Densities. 1 2 1 C 0.972611 0.013271 2 H 0.013271 0.000847 Mulliken charges and spin densities: 1 2 1 C -0.396834 0.985882 2 H 0.396834 0.014118 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 1.000000 Electronic spatial extent (au): = 19.7100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5575 Tot= 1.5575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8149 YY= -5.6858 ZZ= -7.7471 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7323 YY= 1.3968 ZZ= -0.6645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1233 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7858 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5708 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2737 YYYY= -5.6223 ZZZZ= -15.5555 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6489 XXZZ= -4.5334 YYZZ= -3.7547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.808234701212D+00 E-N=-9.478040330876D+01 KE= 3.822669069038D+01 Symmetry A1 KE= 3.702317671894D+01 Symmetry A2 KE= 3.545000155186D-36 Symmetry B1 KE= 1.203513971445D+00 Symmetry B2 KE= 9.024909942345D-33 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.328786 16.044571 2 O -0.871559 1.300538 3 O -0.475013 1.166480 4 O -0.415340 1.203514 5 V 0.017217 0.476739 6 V 0.029442 0.061769 7 V 0.095012 0.140080 8 V 0.097810 0.146814 9 V 0.121240 0.478138 10 V 0.144146 0.282630 11 V 0.225032 0.399537 12 V 0.267464 0.349510 13 V 0.270474 0.328635 14 V 0.301790 0.333036 15 V 0.301796 0.333428 16 V 0.367815 0.457367 17 V 0.381083 0.425281 18 V 0.385162 0.451993 19 V 0.398587 0.720674 20 V 0.565031 0.915049 21 V 0.570421 1.036729 22 V 0.605705 1.275530 23 V 0.663084 1.347298 24 V 0.873476 0.972638 25 V 0.873585 0.970741 26 V 0.882463 1.065129 27 V 0.885116 1.067071 28 V 0.951764 1.584698 29 V 1.062094 1.280297 30 V 1.062308 1.279281 31 V 1.076965 1.259772 32 V 1.081378 1.216872 33 V 1.083466 1.170369 34 V 1.084306 1.211717 35 V 1.094318 1.342764 36 V 1.287365 1.389427 37 V 1.298549 1.386453 38 V 1.307127 1.385280 39 V 1.328558 1.408582 40 V 1.329652 1.408820 41 V 1.549245 2.134639 42 V 1.746163 2.400970 43 V 1.750742 2.375973 44 V 2.007134 3.357143 45 V 2.644146 5.043093 46 V 2.659132 4.970499 47 V 2.856973 4.050794 48 V 3.099988 5.869467 49 V 3.219291 4.084225 50 V 3.220597 4.080540 51 V 3.357116 3.909769 52 V 3.357185 3.906719 53 V 3.417193 4.493839 54 V 3.417215 4.494696 55 V 3.438983 3.953145 56 V 3.438984 3.953094 57 V 3.550237 4.750267 58 V 3.648218 4.444787 59 V 3.657810 4.438131 60 V 3.774265 4.479975 61 V 4.149430 4.516693 62 V 4.149583 4.516648 63 V 4.571638 5.110934 64 V 4.579193 5.109547 65 V 5.021502 5.616955 66 V 5.034289 5.617942 67 V 5.141061 7.075195 68 V 5.420687 7.074536 69 V 11.225775 25.770147 Total kinetic energy from orbitals= 3.943020466183D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.260183 -0.630730 -0.629453 2 Atom 0.000693 -0.066584 0.065891 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 -0.6307 -84.638 -30.201 -28.232 0.0000 1.0000 0.0000 1 C(13) Bbb -0.6295 -84.467 -30.140 -28.175 0.0000 0.0000 1.0000 Bcc 1.2602 169.105 60.341 56.407 1.0000 0.0000 0.0000 Baa -0.0666 -35.526 -12.677 -11.850 0.0000 1.0000 0.0000 2 H(1) Bbb 0.0007 0.370 0.132 0.123 1.0000 0.0000 0.0000 Bcc 0.0659 35.156 12.545 11.727 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 8.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H1(2)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.1306 2603\\Version=ES64L-G09RevD.01\HF=-38.2773793\MP2=-38.3852543\MP3=-38. 4036849\PUHF=-38.2773793\PMP2-0=-38.3852543\MP4SDQ=-38.4071902\CCSD=-3 8.4091393\CCSD(T)=-38.4127428\RMSD=8.928e-09\PG=C*V [C*(H1C1)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 27 minutes 18.6 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 22:12:59 2019.