Entering Gaussian System, Link 0=g09 Input=C2H6.inp Output=C2H6.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39805.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39806. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Mon Mar 25 23:43:04 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 AA H 1 AH 2 HAA H 1 AH 2 HAA 3 120. 0 H 1 AH 2 HAA 3 -120. 0 H 2 AH 1 HAA 3 180. 0 H 2 AH 1 HAA 6 120. 0 H 2 AH 1 HAA 6 -120. 0 Variables: AA 1.53004 AH 1.09485 HAA 111.37414 NAtoms= 8 NQM= 8 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 4 5 6 7 8 IAtWgt= 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 (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 6 0 0.000000 0.000000 1.530036 3 1 0 1.019544 0.000000 -0.399024 4 1 0 -0.509772 -0.882951 -0.399024 5 1 0 -0.509772 0.882951 -0.399024 6 1 0 -1.019544 0.000000 1.929061 7 1 0 0.509772 -0.882951 1.929061 8 1 0 0.509772 0.882951 1.929061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530036 0.000000 3 H 1.094847 2.181913 0.000000 4 H 1.094847 2.181913 1.765902 0.000000 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 6 7 8 6 H 0.000000 7 H 1.765902 0.000000 8 H 1.765902 1.765902 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765018 2 6 0 0.000000 0.000000 -0.765018 3 1 0 0.000000 1.019544 1.164042 4 1 0 -0.882951 -0.509772 1.164042 5 1 0 0.882951 -0.509772 1.164042 6 1 0 0.000000 -1.019544 -1.164042 7 1 0 -0.882951 0.509772 -1.164042 8 1 0 0.882951 0.509772 -1.164042 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 Leave Link 202 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 74 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.445674818533 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.445674818533 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.445674818533 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.445674818533 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.445674818533 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.445674818533 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.445674818533 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.445674818533 0.5500000000D+00 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.926659236075 2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.926659236075 2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.926659236075 2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 16 S 3 bf 34 - 34 -1.668535842877 -0.963329618038 2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 17 S 1 bf 35 - 35 -1.668535842877 -0.963329618038 2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 18 P 1 bf 36 - 38 -1.668535842877 -0.963329618038 2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 19 S 3 bf 39 - 39 1.668535842877 -0.963329618038 2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 20 S 1 bf 40 - 40 1.668535842877 -0.963329618038 2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 21 P 1 bf 41 - 43 1.668535842877 -0.963329618038 2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.926659236075 -2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.926659236075 -2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.926659236075 -2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 49 - 49 -1.668535842877 0.963329618038 -2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H7 Shell 26 S 1 bf 50 - 50 -1.668535842877 0.963329618038 -2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 51 - 53 -1.668535842877 0.963329618038 -2.199721355249 0.7270000000D+00 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 54 - 54 1.668535842877 0.963329618038 -2.199721355249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H8 Shell 29 S 1 bf 55 - 55 1.668535842877 0.963329618038 -2.199721355249 0.1220000000D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 56 - 58 1.668535842877 0.963329618038 -2.199721355249 0.7270000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of BU symmetry. 58 basis functions, 108 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1422241030 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= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 (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= 58 RedAO= T EigKep= 8.08D-03 NBF= 19 10 10 19 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 10 19 Leave Link 302 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -79.4977204862926 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 (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=2361534. IVT= 30690 IEndB= 30690 NGot= 33554432 MDV= 32776247 LenX= 32776247 LenY= 32772206 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -79.0594383820183 DIIS: error= 5.95D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.0594383820183 IErMin= 1 ErrMin= 5.95D-02 ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-01 BMatP= 1.73D-01 IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.604 Goal= None Shift= 0.000 GapD= 0.604 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.58D-03 MaxDP=1.18D-01 OVMax= 1.38D-01 Cycle 2 Pass 1 IDiag 1: E= -79.2027749897053 Delta-E= -0.143336607687 Rises=F Damp=F DIIS: error= 2.50D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2027749897053 IErMin= 2 ErrMin= 2.50D-02 ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.73D-01 IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 Coeff-Com: 0.276D+00 0.724D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.207D+00 0.793D+00 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=2.47D-03 MaxDP=3.16D-02 DE=-1.43D-01 OVMax= 5.55D-02 Cycle 3 Pass 1 IDiag 1: E= -79.2338917900349 Delta-E= -0.031116800330 Rises=F Damp=F DIIS: error= 4.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2338917900349 IErMin= 3 ErrMin= 4.00D-03 ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 3.18D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 Coeff-Com: -0.309D-01 0.774D-01 0.954D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.297D-01 0.743D-01 0.955D+00 Gap= 0.670 Goal= None Shift= 0.000 RMSDP=4.08D-04 MaxDP=6.09D-03 DE=-3.11D-02 OVMax= 9.26D-03 Cycle 4 Pass 1 IDiag 1: E= -79.2348805345772 Delta-E= -0.000988744542 Rises=F Damp=F DIIS: error= 8.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2348805345772 IErMin= 4 ErrMin= 8.56D-04 ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 8.29D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 Coeff-Com: 0.101D-02-0.295D-01-0.156D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.999D-03-0.292D-01-0.154D+00 0.118D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=9.01D-05 MaxDP=8.62D-04 DE=-9.89D-04 OVMax= 2.50D-03 Cycle 5 Pass 1 IDiag 1: E= -79.2349053489636 Delta-E= -0.000024814386 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -79.2349053489636 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.111D-02-0.944D-03-0.240D-01-0.139D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.111D-02-0.943D-03-0.240D-01-0.139D+00 0.116D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=2.06D-04 DE=-2.48D-05 OVMax= 5.41D-04 Cycle 6 Pass 1 IDiag 1: E= -79.2349063023713 Delta-E= -0.000000953408 Rises=F Damp=F DIIS: error= 9.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -79.2349063023713 IErMin= 6 ErrMin= 9.81D-06 ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01 Coeff: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=2.47D-05 DE=-9.53D-07 OVMax= 4.69D-05 Cycle 7 Pass 1 IDiag 1: E= -79.2349063081709 Delta-E= -0.000000005800 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -79.2349063081709 IErMin= 7 ErrMin= 4.17D-07 ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00 Coeff-Com: 0.123D+01 Coeff: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00 Coeff: 0.123D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.09D-06 DE=-5.80D-09 OVMax= 1.37D-06 Cycle 8 Pass 1 IDiag 1: E= -79.2349063081865 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -79.2349063081865 IErMin= 8 ErrMin= 4.37D-08 ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-14 BMatP= 9.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01 Coeff-Com: -0.146D+00 0.113D+01 Coeff: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01 Coeff: -0.146D+00 0.113D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=5.68D-08 DE=-1.57D-11 OVMax= 1.19D-07 SCF Done: E(ROHF) = -79.2349063082 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.907514686800D+01 PE=-2.679078262290D+02 EE= 6.745554894983D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.11D-04 Largest core mixing into a valence orbital is 4.29D-05 Largest valence mixing into a core orbital is 1.11D-04 Largest core mixing into a valence orbital is 4.29D-05 Range of M.O.s used for correlation: 3 58 NBasis= 58 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49 Singles contribution to E2= -0.1372746500D-14 Leave Link 801 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33306961 LASXX= 139337 LTotXX= 139337 LenRXX= 289241 LTotAB= 149904 MaxLAS= 290080 LenRXY= 0 NonZer= 428578 LenScr= 1179648 LnRSAI= 290080 LnScr1= 786432 LExtra= 0 Total= 2545401 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (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= 7 LenV= 33306961 LASXX= 139337 LTotXX= 139337 LenRXX= 254274 LTotAB= 114937 MaxLAS= 290080 LenRXY= 0 NonZer= 393611 LenScr= 1179648 LnRSAI= 290080 LnScr1= 786432 LExtra= 0 Total= 2510434 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1110870572D-01 E2= -0.3131176341D-01 alpha-beta T2 = 0.8054911804D-01 E2= -0.2397068559D+00 beta-beta T2 = 0.1110870572D-01 E2= -0.3131176341D-01 ANorm= 0.1050126911D+01 E2 = -0.3023303828D+00 EUMP2 = -0.79537236690942D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79234906308D+02 E(PMP2)= -0.79537236691D+02 Leave Link 804 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=2290634. 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= 1711 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.37711845D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.9474455D-02 conv= 1.00D-05. RLE energy= -0.2970456729 E3= -0.32333115D-01 EROMP3= -0.79569569806D+02 E4(SDQ)= -0.41717992D-02 ROMP4(SDQ)= -0.79573741605D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.29695165 E(Corr)= -79.531857961 NORM(A)= 0.10482896D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.3696056D-01 conv= 1.00D-05. RLE energy= -0.3018655625 DE(Corr)= -0.32873768 E(CORR)= -79.563643984 Delta=-3.18D-02 NORM(A)= 0.10498342D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.8917143D-01 conv= 1.00D-05. RLE energy= -0.3274565835 DE(Corr)= -0.32990906 E(CORR)= -79.564815373 Delta=-1.17D-03 NORM(A)= 0.10595971D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3315922D-01 conv= 1.00D-05. RLE energy= -0.3422235292 DE(Corr)= -0.33619823 E(CORR)= -79.571104537 Delta=-6.29D-03 NORM(A)= 0.10665472D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.9349645D-02 conv= 1.00D-05. RLE energy= -0.3398119607 DE(Corr)= -0.34010081 E(CORR)= -79.575007116 Delta=-3.90D-03 NORM(A)= 0.10654270D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.2260900D-03 conv= 1.00D-05. RLE energy= -0.3394107393 DE(Corr)= -0.33950677 E(CORR)= -79.574413076 Delta= 5.94D-04 NORM(A)= 0.10652403D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.2465652D-04 conv= 1.00D-05. RLE energy= -0.3394109697 DE(Corr)= -0.33941023 E(CORR)= -79.574316538 Delta= 9.65D-05 NORM(A)= 0.10652404D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0304962D-04 conv= 1.00D-05. RLE energy= -0.3394102555 DE(Corr)= -0.33941065 E(CORR)= -79.574316958 Delta=-4.21D-07 NORM(A)= 0.10652398D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.5030293D-05 conv= 1.00D-05. RLE energy= -0.3394102067 DE(Corr)= -0.33941014 E(CORR)= -79.574316450 Delta= 5.08D-07 NORM(A)= 0.10652399D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.9783887D-06 conv= 1.00D-05. RLE energy= -0.3394102219 DE(Corr)= -0.33941022 E(CORR)= -79.574316528 Delta=-7.79D-08 NORM(A)= 0.10652399D+01 CI/CC converged in 10 iterations to DelEn=-7.79D-08 Conv= 1.00D-07 ErrA1= 6.98D-06 Conv= 1.00D-05 Largest amplitude= 3.47D-02 Time for triples= 74.26 seconds. T4(CCSD)= -0.84724202D-02 T5(CCSD)= 0.16166190D-03 CCSD(T)= -0.79582627286D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 79.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) (A1G) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353 Alpha occ. eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 Alpha virt. eigenvalues -- 0.18638 0.23499 0.25487 0.25487 0.28563 Alpha virt. eigenvalues -- 0.28563 0.39750 0.59042 0.59042 0.60921 Alpha virt. eigenvalues -- 0.69175 0.69175 0.84375 0.89122 0.89122 Alpha virt. eigenvalues -- 0.89354 0.89354 0.91505 0.95425 1.12633 Alpha virt. eigenvalues -- 1.12633 1.22668 1.46087 1.46087 1.55993 Alpha virt. eigenvalues -- 1.69229 1.70095 1.87517 1.88064 1.88064 Alpha virt. eigenvalues -- 1.92849 1.92849 1.94961 1.94961 1.95865 Alpha virt. eigenvalues -- 2.08421 2.08421 2.32536 2.33069 2.44495 Alpha virt. eigenvalues -- 2.44495 2.54487 2.54487 2.75140 2.76486 Alpha virt. eigenvalues -- 2.87770 2.87770 2.94188 2.94188 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O Eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353 1 1 C 1S 0.70517 0.70527 -0.14122 -0.12092 0.00000 2 2S 0.01313 0.01322 0.27564 0.24782 0.00000 3 3S -0.00515 -0.00822 0.18018 0.14653 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30146 6 4PZ 0.00008 0.00020 -0.06848 0.12146 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.13510 9 5PZ -0.00023 0.00132 -0.02614 0.05746 0.00000 10 6D 0 -0.00031 0.00002 0.01599 -0.01450 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00222 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01275 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.70517 -0.70527 -0.14122 0.12092 0.00000 16 2S 0.01313 -0.01322 0.27564 -0.24782 0.00000 17 3S -0.00515 0.00822 0.18018 -0.14653 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.30146 20 4PZ -0.00008 0.00020 0.06848 0.12146 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.13510 23 5PZ 0.00023 0.00132 0.02614 0.05746 0.00000 24 6D 0 -0.00031 -0.00002 0.01599 0.01450 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00222 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.01275 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.00004 0.00016 0.11653 0.16091 0.24015 30 2S 0.00096 0.00078 0.01153 0.02879 0.08137 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00029 0.00031 -0.01597 -0.01871 -0.01391 33 3PZ 0.00005 0.00011 -0.00669 -0.00488 -0.00797 34 4 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007 35 2S 0.00096 0.00078 0.01153 0.02879 -0.04069 36 3PX -0.00025 -0.00027 0.01383 0.01621 -0.00983 37 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313 38 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399 39 5 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007 40 2S 0.00096 0.00078 0.01153 0.02879 -0.04069 41 3PX 0.00025 0.00027 -0.01383 -0.01621 0.00983 42 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313 43 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399 44 6 H 1S -0.00004 -0.00016 0.11653 -0.16091 -0.24015 45 2S 0.00096 -0.00078 0.01153 -0.02879 -0.08137 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PY -0.00029 0.00031 0.01597 -0.01871 -0.01391 48 3PZ -0.00005 0.00011 0.00669 -0.00488 -0.00797 49 7 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007 50 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069 51 3PX -0.00025 0.00027 0.01383 -0.01621 0.00983 52 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313 53 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399 54 8 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007 55 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069 56 3PX 0.00025 -0.00027 -0.01383 0.01621 -0.00983 57 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313 58 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399 6 7 8 9 10 (EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V Eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 0.18638 1 1 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009 2 2S 0.00000 -0.04157 0.00000 0.00000 0.04255 3 3S 0.00000 -0.05345 0.00000 0.00000 1.49467 4 4PX 0.30146 0.00000 0.00000 0.29918 0.00000 5 4PY 0.00000 0.00000 0.29918 0.00000 0.00000 6 4PZ 0.00000 0.40323 0.00000 0.00000 0.10392 7 5PX 0.13510 0.00000 0.00000 0.14570 0.00000 8 5PY 0.00000 0.00000 0.14570 0.00000 0.00000 9 5PZ 0.00000 0.19208 0.00000 0.00000 0.41330 10 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262 11 6D+1 -0.00222 0.00000 0.00000 0.02672 0.00000 12 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000 14 6D-2 -0.01275 0.00000 0.00000 -0.01906 0.00000 15 2 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009 16 2S 0.00000 -0.04157 0.00000 0.00000 0.04255 17 3S 0.00000 -0.05345 0.00000 0.00000 1.49467 18 4PX 0.30146 0.00000 0.00000 -0.29918 0.00000 19 4PY 0.00000 0.00000 -0.29918 0.00000 0.00000 20 4PZ 0.00000 -0.40323 0.00000 0.00000 -0.10392 21 5PX 0.13510 0.00000 0.00000 -0.14570 0.00000 22 5PY 0.00000 0.00000 -0.14570 0.00000 0.00000 23 5PZ 0.00000 -0.19208 0.00000 0.00000 -0.41330 24 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262 25 6D+1 0.00222 0.00000 0.00000 0.02672 0.00000 26 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000 27 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000 28 6D-2 0.01275 0.00000 0.00000 -0.01906 0.00000 29 3 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648 30 2S 0.00000 0.05457 0.14693 0.00000 -0.67799 31 3PX 0.00880 0.00000 0.00000 0.00983 0.00000 32 3PY 0.00000 -0.00997 -0.01154 0.00000 0.00914 33 3PZ 0.00000 0.00671 -0.00986 0.00000 0.00455 34 4 H 1S -0.20797 0.11222 -0.14107 -0.24434 -0.00648 35 2S -0.07047 0.05457 -0.07346 -0.12724 -0.67799 36 3PX -0.00823 0.00863 -0.00925 -0.00619 -0.00792 37 3PY -0.00983 0.00498 0.00449 -0.00925 -0.00457 38 3PZ 0.00690 0.00671 0.00493 0.00854 0.00455 39 5 H 1S 0.20797 0.11222 -0.14107 0.24434 -0.00648 40 2S 0.07047 0.05457 -0.07346 0.12724 -0.67799 41 3PX -0.00823 -0.00863 0.00925 -0.00619 0.00792 42 3PY 0.00983 0.00498 0.00449 0.00925 -0.00457 43 3PZ -0.00690 0.00671 0.00493 -0.00854 0.00455 44 6 H 1S 0.00000 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0.00161 0.00058 0.00272 0.00038 0.00056 53 3PZ 0.00097 0.00041 0.00172 0.00057 0.00070 54 8 H 1S 0.04519 0.03527 0.08577 0.02859 0.01622 55 2S 0.00760 0.00494 0.02003 0.00668 0.00377 56 3PX 0.00483 0.00174 0.00166 0.00272 0.00167 57 3PY 0.00161 0.00058 0.00272 0.00038 0.00056 58 3PZ 0.00097 0.00041 0.00172 0.00057 0.00070 21 22 23 24 25 21 5PX 0.07896 22 5PY 0.00000 0.07896 23 5PZ 0.00000 0.00000 0.08176 24 6D 0 0.00000 0.00000 0.00000 0.00247 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00144 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 -0.00207 -0.00419 0.00008 0.00000 30 2S 0.00000 -0.00437 -0.00678 -0.00011 0.00000 31 3PX -0.00003 0.00000 0.00000 0.00000 0.00001 32 3PY 0.00000 0.00000 -0.00009 0.00002 0.00000 33 3PZ 0.00000 -0.00007 0.00048 0.00003 0.00000 34 4 H 1S -0.00155 -0.00052 -0.00419 0.00008 0.00048 35 2S -0.00328 -0.00109 -0.00678 -0.00011 0.00039 36 3PX -0.00001 0.00000 -0.00007 0.00001 0.00000 37 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00001 38 3PZ -0.00006 -0.00002 0.00048 0.00003 0.00002 39 5 H 1S -0.00155 -0.00052 -0.00419 0.00008 0.00048 40 2S -0.00328 -0.00109 -0.00678 -0.00011 0.00039 41 3PX -0.00001 0.00000 -0.00007 0.00001 0.00000 42 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00001 43 3PZ -0.00006 -0.00002 0.00048 0.00003 0.00002 44 6 H 1S 0.00000 0.07724 0.01141 0.00087 0.00000 45 2S 0.00000 0.03217 0.00460 0.00008 0.00000 46 3PX 0.00152 0.00000 0.00000 0.00000 0.00008 47 3PY 0.00000 -0.00014 0.00054 -0.00003 0.00000 48 3PZ 0.00000 0.00053 0.00059 -0.00012 0.00000 49 7 H 1S 0.05793 0.01931 0.01141 0.00087 0.00249 50 2S 0.02413 0.00804 0.00460 0.00008 0.00026 51 3PX -0.00035 0.00063 0.00041 -0.00002 0.00004 52 3PY 0.00063 0.00048 0.00014 -0.00001 0.00007 53 3PZ 0.00040 0.00013 0.00059 -0.00012 -0.00010 54 8 H 1S 0.05793 0.01931 0.01141 0.00087 0.00249 55 2S 0.02413 0.00804 0.00460 0.00008 0.00026 56 3PX -0.00035 0.00063 0.00041 -0.00002 0.00004 57 3PY 0.00063 0.00048 0.00014 -0.00001 0.00007 58 3PZ 0.00040 0.00013 0.00059 -0.00012 -0.00010 26 27 28 29 30 26 6D-1 0.00144 27 6D+2 0.00000 0.00105 28 6D-2 0.00000 0.00000 0.00105 29 3 H 1S 0.00063 0.00005 0.00000 0.37867 30 2S 0.00052 0.00006 0.00000 0.10012 0.06430 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 34 4 H 1S 0.00016 0.00001 0.00004 -0.00200 -0.00849 35 2S 0.00013 0.00001 0.00004 -0.00849 -0.01030 36 3PX 0.00001 0.00000 0.00000 0.00002 -0.00016 37 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 38 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 39 5 H 1S 0.00016 0.00001 0.00004 -0.00200 -0.00849 40 2S 0.00013 0.00001 0.00004 -0.00849 -0.01030 41 3PX 0.00001 0.00000 0.00000 0.00002 -0.00016 42 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 43 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 44 6 H 1S 0.00332 0.00511 0.00000 0.00001 0.00121 45 2S 0.00035 0.00046 0.00000 0.00121 0.00428 46 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 47 3PY 0.00012 0.00005 0.00000 0.00000 0.00002 48 3PZ -0.00013 0.00011 0.00000 0.00000 0.00001 49 7 H 1S 0.00083 0.00128 0.00384 -0.00009 -0.00117 50 2S 0.00009 0.00011 0.00034 -0.00117 -0.00255 51 3PX 0.00007 -0.00009 0.00007 0.00000 -0.00002 52 3PY 0.00002 -0.00008 -0.00009 0.00000 -0.00001 53 3PZ -0.00003 0.00003 0.00008 -0.00001 -0.00009 54 8 H 1S 0.00083 0.00128 0.00384 -0.00009 -0.00117 55 2S 0.00009 0.00011 0.00034 -0.00117 -0.00255 56 3PX 0.00007 -0.00009 0.00007 0.00000 -0.00002 57 3PY 0.00002 -0.00008 -0.00009 0.00000 -0.00001 58 3PZ -0.00003 0.00003 0.00008 -0.00001 -0.00009 31 32 33 34 35 31 3PX 0.00035 32 3PY 0.00000 0.00206 33 3PZ 0.00000 0.00000 0.00055 34 4 H 1S 0.00034 0.00037 0.00000 0.37867 35 2S 0.00028 -0.00004 0.00000 0.10012 0.06430 36 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 37 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5 H 1S 0.00034 0.00037 0.00000 -0.00200 -0.00849 40 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030 41 3PX 0.00000 0.00004 0.00000 0.00071 0.00024 42 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 6 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00117 45 2S 0.00000 0.00002 0.00001 -0.00117 -0.00255 46 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 49 7 H 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00117 50 2S -0.00003 0.00000 -0.00009 -0.00117 -0.00255 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 53 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 54 8 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00121 55 2S -0.00003 0.00000 -0.00009 0.00121 0.00428 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 37 38 39 40 36 3PX 0.00163 37 3PY 0.00000 0.00078 38 3PZ 0.00000 0.00000 0.00055 39 5 H 1S 0.00071 0.00000 0.00000 0.37867 40 2S 0.00024 0.00000 0.00000 0.10012 0.06430 41 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 6 H 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00117 45 2S -0.00002 -0.00001 -0.00009 -0.00117 -0.00255 46 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 49 7 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00121 50 2S 0.00000 -0.00003 -0.00009 0.00121 0.00428 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 52 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 54 8 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00117 55 2S 0.00002 0.00001 0.00001 -0.00117 -0.00255 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 58 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 41 42 43 44 45 41 3PX 0.00163 42 3PY 0.00000 0.00078 43 3PZ 0.00000 0.00000 0.00055 44 6 H 1S 0.00000 0.00000 -0.00001 0.37867 45 2S -0.00002 -0.00001 -0.00009 0.10012 0.06430 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 7 H 1S 0.00000 0.00000 0.00000 -0.00200 -0.00849 50 2S 0.00002 0.00001 0.00001 -0.00849 -0.01030 51 3PX 0.00000 0.00000 0.00000 0.00002 -0.00016 52 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 -0.00001 -0.00200 -0.00849 55 2S 0.00000 -0.00003 -0.00009 -0.00849 -0.01030 56 3PX 0.00000 0.00000 0.00000 0.00002 -0.00016 57 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3PX 0.00035 47 3PY 0.00000 0.00206 48 3PZ 0.00000 0.00000 0.00055 49 7 H 1S 0.00034 0.00037 0.00000 0.37867 50 2S 0.00028 -0.00004 0.00000 0.10012 0.06430 51 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 52 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00034 0.00037 0.00000 -0.00200 -0.00849 55 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030 56 3PX 0.00000 0.00004 0.00000 0.00071 0.00024 57 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PX 0.00163 52 3PY 0.00000 0.00078 53 3PZ 0.00000 0.00000 0.00055 54 8 H 1S 0.00071 0.00000 0.00000 0.37867 55 2S 0.00024 0.00000 0.00000 0.10012 0.06430 56 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 3PX 0.00163 57 3PY 0.00000 0.00078 58 3PZ 0.00000 0.00000 0.00055 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99857 0.99929 0.99929 0.00000 2 2S 0.64745 0.32373 0.32373 0.00000 3 3S 0.42595 0.21298 0.21298 0.00000 4 4PX 0.67515 0.33757 0.33757 0.00000 5 4PY 0.67515 0.33757 0.33757 0.00000 6 4PZ 0.67341 0.33671 0.33671 0.00000 7 5PX 0.32313 0.16156 0.16156 0.00000 8 5PY 0.32313 0.16156 0.16156 0.00000 9 5PZ 0.28681 0.14340 0.14340 0.00000 10 6D 0 0.01797 0.00898 0.00898 0.00000 11 6D+1 0.01327 0.00664 0.00664 0.00000 12 6D-1 0.01327 0.00664 0.00664 0.00000 13 6D+2 0.00948 0.00474 0.00474 0.00000 14 6D-2 0.00948 0.00474 0.00474 0.00000 15 2 C 1S 1.99857 0.99929 0.99929 0.00000 16 2S 0.64745 0.32373 0.32373 0.00000 17 3S 0.42595 0.21298 0.21298 0.00000 18 4PX 0.67515 0.33757 0.33757 0.00000 19 4PY 0.67515 0.33757 0.33757 0.00000 20 4PZ 0.67341 0.33671 0.33671 0.00000 21 5PX 0.32313 0.16156 0.16156 0.00000 22 5PY 0.32313 0.16156 0.16156 0.00000 23 5PZ 0.28681 0.14340 0.14340 0.00000 24 6D 0 0.01797 0.00898 0.00898 0.00000 25 6D+1 0.01327 0.00664 0.00664 0.00000 26 6D-1 0.01327 0.00664 0.00664 0.00000 27 6D+2 0.00948 0.00474 0.00474 0.00000 28 6D-2 0.00948 0.00474 0.00474 0.00000 29 3 H 1S 0.75466 0.37733 0.37733 0.00000 30 2S 0.18426 0.09213 0.09213 0.00000 31 3PX 0.00536 0.00268 0.00268 0.00000 32 3PY 0.01856 0.00928 0.00928 0.00000 33 3PZ 0.00641 0.00321 0.00321 0.00000 34 4 H 1S 0.75466 0.37733 0.37733 0.00000 35 2S 0.18426 0.09213 0.09213 0.00000 36 3PX 0.01526 0.00763 0.00763 0.00000 37 3PY 0.00866 0.00433 0.00433 0.00000 38 3PZ 0.00641 0.00321 0.00321 0.00000 39 5 H 1S 0.75466 0.37733 0.37733 0.00000 40 2S 0.18426 0.09213 0.09213 0.00000 41 3PX 0.01526 0.00763 0.00763 0.00000 42 3PY 0.00866 0.00433 0.00433 0.00000 43 3PZ 0.00641 0.00321 0.00321 0.00000 44 6 H 1S 0.75466 0.37733 0.37733 0.00000 45 2S 0.18426 0.09213 0.09213 0.00000 46 3PX 0.00536 0.00268 0.00268 0.00000 47 3PY 0.01856 0.00928 0.00928 0.00000 48 3PZ 0.00641 0.00321 0.00321 0.00000 49 7 H 1S 0.75466 0.37733 0.37733 0.00000 50 2S 0.18426 0.09213 0.09213 0.00000 51 3PX 0.01526 0.00763 0.00763 0.00000 52 3PY 0.00866 0.00433 0.00433 0.00000 53 3PZ 0.00641 0.00321 0.00321 0.00000 54 8 H 1S 0.75466 0.37733 0.37733 0.00000 55 2S 0.18426 0.09213 0.09213 0.00000 56 3PX 0.01526 0.00763 0.00763 0.00000 57 3PY 0.00866 0.00433 0.00433 0.00000 58 3PZ 0.00641 0.00321 0.00321 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.526884 0.421682 0.410314 0.410314 0.410314 -0.029097 2 C 0.421682 4.526884 -0.029097 -0.029097 -0.029097 0.410314 3 H 0.410314 -0.029097 0.646171 -0.027215 -0.027215 0.006794 4 H 0.410314 -0.029097 -0.027215 0.646171 -0.027215 -0.005245 5 H 0.410314 -0.029097 -0.027215 -0.027215 0.646171 -0.005245 6 H -0.029097 0.410314 0.006794 -0.005245 -0.005245 0.646171 7 H -0.029097 0.410314 -0.005245 -0.005245 0.006794 -0.027215 8 H -0.029097 0.410314 -0.005245 0.006794 -0.005245 -0.027215 7 8 1 C -0.029097 -0.029097 2 C 0.410314 0.410314 3 H -0.005245 -0.005245 4 H -0.005245 0.006794 5 H 0.006794 -0.005245 6 H -0.027215 -0.027215 7 H 0.646171 -0.027215 8 H -0.027215 0.646171 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.092216 0.000000 2 C -0.092216 0.000000 3 H 0.030739 0.000000 4 H 0.030739 0.000000 5 H 0.030739 0.000000 6 H 0.030739 0.000000 7 H 0.030739 0.000000 8 H 0.030739 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 2 C 0.000000 0.000000 Electronic spatial extent (au): = 110.1839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9290 YY= -14.9290 ZZ= -15.6034 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2248 YY= 0.2248 ZZ= -0.4496 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.2479 YYYY= -29.2479 ZZZZ= -94.6795 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2699 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7493 XXZZ= -19.6303 YYZZ= -19.6303 XXYZ= -1.2699 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.214222410300D+01 E-N=-2.679078266667D+02 KE= 7.907514686800D+01 Symmetry AG KE= 3.901641256076D+01 Symmetry BG KE= 2.025801368248D+00 Symmetry AU KE= 1.757642513969D+00 Symmetry BU KE= 3.627529042502D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.220238 16.024516 2 (A2U)--O -11.219657 16.029672 3 (A1G)--O -1.015997 1.278569 4 (A2U)--O -0.840645 1.229152 5 (EU)--O -0.593532 0.878821 6 (EU)--O -0.593532 0.878821 7 (A1G)--O -0.508284 1.192221 8 (EG)--O -0.484453 1.012901 9 (EG)--O -0.484453 1.012901 10 (A1G)--V 0.186378 0.585029 11 (A2U)--V 0.234986 0.712469 12 (EU)--V 0.254871 0.579855 13 (EU)--V 0.254871 0.579855 14 (EG)--V 0.285635 0.575227 15 (EG)--V 0.285635 0.575227 16 (A2U)--V 0.397503 1.013654 17 (EU)--V 0.590416 1.216330 18 (EU)--V 0.590416 1.216330 19 (A1G)--V 0.609212 1.287519 20 (EG)--V 0.691752 1.219698 21 (EG)--V 0.691752 1.219698 22 (A2U)--V 0.843751 2.502553 23 (EU)--V 0.891223 2.021793 24 (EU)--V 0.891223 2.021793 25 (EG)--V 0.893543 2.160213 26 (EG)--V 0.893543 2.160213 27 (A1G)--V 0.915049 2.181937 28 (A2U)--V 0.954250 2.249901 29 (EU)--V 1.126330 1.652760 30 (EU)--V 1.126330 1.652760 31 (A1G)--V 1.226684 1.900891 32 (EG)--V 1.460874 1.911006 33 (EG)--V 1.460874 1.911006 34 (A2U)--V 1.559934 2.148964 35 (A1U)--V 1.692286 2.041444 36 (A2G)--V 1.700950 2.049702 37 (A1G)--V 1.875170 2.658100 38 (EG)--V 1.880638 2.453770 39 (EG)--V 1.880638 2.453770 40 (EU)--V 1.928490 2.393507 41 (EU)--V 1.928490 2.393507 42 (EU)--V 1.949607 2.425201 43 (EU)--V 1.949607 2.425201 44 (A2U)--V 1.958648 2.874324 45 (EG)--V 2.084211 2.571191 46 (EG)--V 2.084211 2.571191 47 (A2U)--V 2.325358 3.125054 48 (A1G)--V 2.330687 2.810443 49 (EU)--V 2.444949 3.070522 50 (EU)--V 2.444949 3.070522 51 (EG)--V 2.544872 3.466394 52 (EG)--V 2.544872 3.466394 53 (A2U)--V 2.751401 4.187966 54 (A1G)--V 2.764856 4.130216 55 (EG)--V 2.877701 3.992895 56 (EG)--V 2.877701 3.992895 57 (EU)--V 2.941880 4.518475 58 (EU)--V 2.941880 4.518475 Total kinetic energy from orbitals= 7.907514686800D+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 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 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 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 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 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 7 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 8 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 Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H6\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1 .09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.09 484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H ,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-1 20.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2349063\MP2=-79.537 2367\MP3=-79.5695698\PUHF=-79.2349063\PMP2-0=-79.5372367\MP4SDQ=-79.57 37416\CCSD=-79.5743165\CCSD(T)=-79.5826273\RMSD=6.730e-09\PG=D03D [C3( C1.C1),3SGD(H2)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 1 minutes 21.5 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:46:37 2019.