Entering Gaussian System, Link 0=g09 Input=C2H2.inp Output=C2H2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2533.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2534. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 13:02:59 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 CC X 2 1. 1 90. H 2 CH 3 90. 1 180. 0 X 1 1. 2 90. 3 180. 0 H 1 CH 5 90. 2 180. 0 Variables: CC 1.19891 CH 1.06217 NAtoms= 4 NQM= 4 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 IAtWgt= 12 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 13:02:59 2019, MaxMem= 33554432 cpu: 0.2 (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 6 0 0.000000 0.000000 1.198909 3 1 0 0.000000 0.000000 2.261078 4 1 0 0.000000 0.000000 -1.062169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.198909 0.000000 3 H 2.261078 1.062169 0.000000 4 H 1.062169 2.261078 3.323247 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.599454 2 6 0 0.000000 0.000000 -0.599454 3 1 0 0.000000 0.000000 -1.661623 4 1 0 0.000000 0.000000 1.661623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 Leave Link 202 at Wed Mar 27 13:02:59 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 54 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 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 1.132804456181 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 1.132804456181 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.132804456181 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 1.132804456181 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.132804456181 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.132804456181 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 -1.132804456181 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 -1.132804456181 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.132804456181 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 -1.132804456181 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.132804456181 0.5500000000D+00 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -3.140013105303 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 0.000000000000 -3.140013105303 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -3.140013105303 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 0.000000000000 3.140013105303 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 0.000000000000 0.000000000000 3.140013105303 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 0.000000000000 3.140013105303 0.7270000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.8359060173 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= 4 NActive= 4 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 Wed Mar 27 13:02:59 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= 38 RedAO= T EigKep= 1.18D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Leave Link 302 at Wed Mar 27 13:03:00 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:03:00 2019, MaxMem= 33554432 cpu: 0.1 (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= -76.9393013576138 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Wed Mar 27 13:03:00 2019, MaxMem= 33554432 cpu: 0.2 (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=1145273. IVT= 24086 IEndB= 24086 NGot= 33554432 MDV= 33448857 LenX= 33448857 LenY= 33446816 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -76.7226165807739 DIIS: error= 5.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.7226165807739 IErMin= 1 ErrMin= 5.07D-02 ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-02 BMatP= 9.67D-02 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.544 Goal= None Shift= 0.000 GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.70D-03 MaxDP=7.09D-02 OVMax= 1.29D-01 Cycle 2 Pass 1 IDiag 1: E= -76.8170734663139 Delta-E= -0.094456885540 Rises=F Damp=F DIIS: error= 1.67D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.8170734663139 IErMin= 2 ErrMin= 1.67D-02 ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-03 BMatP= 9.67D-02 IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01 Coeff-Com: 0.187D+00 0.813D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.156D+00 0.844D+00 Gap= 0.611 Goal= None Shift= 0.000 RMSDP=2.07D-03 MaxDP=1.49D-02 DE=-9.45D-02 OVMax= 3.07D-02 Cycle 3 Pass 1 IDiag 1: E= -76.8257704263081 Delta-E= -0.008696959994 Rises=F Damp=F DIIS: error= 2.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.8257704263081 IErMin= 3 ErrMin= 2.34D-03 ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 8.64D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: -0.236D-01 0.380D-01 0.986D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.230D-01 0.371D-01 0.986D+00 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=4.30D-04 MaxDP=4.09D-03 DE=-8.70D-03 OVMax= 3.79D-03 Cycle 4 Pass 1 IDiag 1: E= -76.8259215214173 Delta-E= -0.000151095109 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.8259215214173 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.445D-02-0.145D-01-0.223D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.444D-02-0.144D-01-0.222D+00 0.123D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=9.09D-05 MaxDP=1.08D-03 DE=-1.51D-04 OVMax= 5.00D-04 Cycle 5 Pass 1 IDiag 1: E= -76.8259233443599 Delta-E= -0.000001822943 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.8259233443599 IErMin= 5 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01 Coeff: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=5.60D-05 DE=-1.82D-06 OVMax= 6.35D-05 Cycle 6 Pass 1 IDiag 1: E= -76.8259233627070 Delta-E= -0.000000018347 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.8259233627070 IErMin= 6 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01 Coeff: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=6.29D-06 DE=-1.83D-08 OVMax= 7.41D-06 Cycle 7 Pass 1 IDiag 1: E= -76.8259233629447 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.8259233629447 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00 Coeff-Com: 0.123D+01 Coeff: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00 Coeff: 0.123D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=6.76D-07 DE=-2.38D-10 OVMax= 6.30D-07 Cycle 8 Pass 1 IDiag 1: E= -76.8259233629463 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.8259233629463 IErMin= 8 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 7.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01 Coeff-Com: -0.449D+00 0.138D+01 Coeff: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01 Coeff: -0.449D+00 0.138D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=5.50D-08 DE=-1.59D-12 OVMax= 1.16D-07 SCF Done: E(ROHF) = -76.8259233629 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.670254278550D+01 PE=-2.284843972827D+02 EE= 5.012002511697D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 13:03:01 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 38 NOA= 7 NOB= 7 NVA= 31 NVB= 31 **** Warning!!: The largest alpha MO coefficient is 0.16673564D+02 **** Warning!!: The largest beta MO coefficient is 0.16673564D+02 Singles contribution to E2= -0.2676948132D-15 Leave Link 801 at Wed Mar 27 13:03:01 2019, MaxMem= 33554432 cpu: 0.2 (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= 33352215 LASXX= 22860 LTotXX= 22860 LenRXX= 49316 LTotAB= 26456 MaxLAS= 124488 LenRXY= 0 NonZer= 72176 LenScr= 720896 LnRSAI= 124488 LnScr1= 720896 LExtra= 0 Total= 1615596 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= 33352215 LASXX= 22860 LTotXX= 22860 LenRXX= 40133 LTotAB= 17273 MaxLAS= 124488 LenRXY= 0 NonZer= 62993 LenScr= 720896 LnRSAI= 124488 LnScr1= 720896 LExtra= 0 Total= 1606413 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 = 0.1306129994D-01 E2= -0.3141913964D-01 alpha-beta T2 = 0.7961705606D-01 E2= -0.1966757471D+00 beta-beta T2 = 0.1306129994D-01 E2= -0.3141913964D-01 ANorm= 0.1051541562D+01 E2 = -0.2595140264D+00 EUMP2 = -0.77085437389315D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.76825923363D+02 E(PMP2)= -0.77085437389D+02 Leave Link 804 at Wed Mar 27 13:03:01 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=1099881. 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= 741 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)= 0.18437944D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.2994633D-02 conv= 1.00D-05. RLE energy= -0.2533918037 E3= -0.12167801D-01 EROMP3= -0.77097605191D+02 E4(SDQ)= -0.37796271D-02 ROMP4(SDQ)= -0.77101384818D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.25324388 E(Corr)= -77.079167247 NORM(A)= 0.10486388D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.3509702D-01 conv= 1.00D-05. RLE energy= -0.2563267053 DE(Corr)= -0.26516990 E(CORR)= -77.091093267 Delta=-1.19D-02 NORM(A)= 0.10496612D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.7356593D-01 conv= 1.00D-05. RLE energy= -0.2677828578 DE(Corr)= -0.26714046 E(CORR)= -77.093063822 Delta=-1.97D-03 NORM(A)= 0.10556424D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3305987D-01 conv= 1.00D-05. RLE energy= -0.2771022766 DE(Corr)= -0.27178581 E(CORR)= -77.097709169 Delta=-4.65D-03 NORM(A)= 0.10631647D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.9533394D-02 conv= 1.00D-05. RLE energy= -0.2756209678 DE(Corr)= -0.27670736 E(CORR)= -77.102630720 Delta=-4.92D-03 NORM(A)= 0.10621748D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1465787D-02 conv= 1.00D-05. RLE energy= -0.2762797873 DE(Corr)= -0.27592556 E(CORR)= -77.101848924 Delta= 7.82D-04 NORM(A)= 0.10627792D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.0269427D-04 conv= 1.00D-05. RLE energy= -0.2762927053 DE(Corr)= -0.27629600 E(CORR)= -77.102219361 Delta=-3.70D-04 NORM(A)= 0.10627883D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.8581877D-04 conv= 1.00D-05. RLE energy= -0.2762942803 DE(Corr)= -0.27629424 E(CORR)= -77.102217602 Delta= 1.76D-06 NORM(A)= 0.10627891D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.9687811D-05 conv= 1.00D-05. RLE energy= -0.2762938487 DE(Corr)= -0.27629378 E(CORR)= -77.102217140 Delta= 4.62D-07 NORM(A)= 0.10627890D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5927069D-05 conv= 1.00D-05. RLE energy= -0.2762940140 DE(Corr)= -0.27629391 E(CORR)= -77.102217275 Delta=-1.34D-07 NORM(A)= 0.10627891D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.4167496D-06 conv= 1.00D-05. RLE energy= -0.2762939644 DE(Corr)= -0.27629396 E(CORR)= -77.102217323 Delta=-4.81D-08 NORM(A)= 0.10627892D+01 CI/CC converged in 11 iterations to DelEn=-4.81D-08 Conv= 1.00D-07 ErrA1= 4.42D-06 Conv= 1.00D-05 Largest amplitude= 9.88D-02 Time for triples= 82.69 seconds. T4(CCSD)= -0.11521273D-01 T5(CCSD)= 0.46464756D-03 CCSD(T)= -0.77113273948D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:05:45 2019, MaxMem= 33554432 cpu: 90.0 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529 Alpha occ. eigenvalues -- -0.40717 -0.40717 Alpha virt. eigenvalues -- 0.19224 0.20108 0.20108 0.22301 0.49863 Alpha virt. eigenvalues -- 0.53424 0.65990 0.65990 0.81940 0.81940 Alpha virt. eigenvalues -- 0.85467 0.96011 1.10823 1.23064 1.23064 Alpha virt. eigenvalues -- 1.25272 1.25272 1.38453 1.43689 1.64284 Alpha virt. eigenvalues -- 1.64284 1.68361 1.68361 2.08076 2.08076 Alpha virt. eigenvalues -- 2.17325 2.56072 2.69725 2.69725 3.25225 Alpha virt. eigenvalues -- 3.71962 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529 1 1 C 1S 0.70448 0.70569 -0.16735 -0.10673 -0.00410 2 2S 0.01121 0.01418 0.31508 0.20776 0.00937 3 3S -0.00158 -0.00610 0.20680 0.31264 0.04271 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00113 -0.00056 -0.16146 0.20005 0.37638 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ -0.00039 0.00185 -0.02036 -0.03302 0.08028 10 6D 0 0.00224 0.00228 0.02077 0.00862 0.00573 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.70448 -0.70569 -0.16735 0.10673 -0.00410 16 2S 0.01121 -0.01418 0.31508 -0.20776 0.00937 17 3S -0.00158 0.00610 0.20680 -0.31264 0.04271 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00113 -0.00056 0.16146 0.20005 -0.37638 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00039 0.00185 0.02036 -0.03302 -0.08028 24 6D 0 0.00224 -0.00228 0.02077 -0.00862 0.00573 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00201 0.00186 0.09352 -0.29333 0.29191 30 2S 0.00082 -0.00031 0.00371 -0.09057 0.09424 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ -0.00118 0.00113 0.01733 -0.02767 0.01898 34 4 H 1S -0.00201 -0.00186 0.09352 0.29333 0.29191 35 2S 0.00082 0.00031 0.00371 0.09057 0.09424 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PZ 0.00118 0.00113 -0.01733 -0.02767 -0.01898 6 7 8 9 10 (PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- -0.40717 -0.40717 0.19224 0.20108 0.20108 1 1 C 1S 0.00000 0.00000 -0.06399 0.00000 0.00000 2 2S 0.00000 0.00000 0.15002 0.00000 0.00000 3 3S 0.00000 0.00000 -1.65205 0.00000 0.00000 4 4PX 0.40537 0.00000 0.00000 0.32921 0.00000 5 4PY 0.00000 0.40537 0.00000 0.00000 0.32921 6 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000 7 5PX 0.25994 0.00000 0.00000 0.85045 0.00000 8 5PY 0.00000 0.25994 0.00000 0.00000 0.85045 9 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.05473 0.00000 0.00000 11 6D+1 -0.03221 0.00000 0.00000 0.02964 0.00000 12 6D-1 0.00000 -0.03221 0.00000 0.00000 0.02964 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.06399 0.00000 0.00000 16 2S 0.00000 0.00000 -0.15002 0.00000 0.00000 17 3S 0.00000 0.00000 1.65205 0.00000 0.00000 18 4PX 0.40537 0.00000 0.00000 -0.32921 0.00000 19 4PY 0.00000 0.40537 0.00000 0.00000 -0.32921 20 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000 21 5PX 0.25994 0.00000 0.00000 -0.85045 0.00000 22 5PY 0.00000 0.25994 0.00000 0.00000 -0.85045 23 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.05473 0.00000 0.00000 25 6D+1 0.03221 0.00000 0.00000 0.02964 0.00000 26 6D-1 0.00000 0.03221 0.00000 0.00000 0.02964 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 0.00000 0.07177 0.00000 0.00000 30 2S 0.00000 0.00000 2.23245 0.00000 0.00000 31 3PX 0.01716 0.00000 0.00000 -0.03117 0.00000 32 3PY 0.00000 0.01716 0.00000 0.00000 -0.03117 33 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000 34 4 H 1S 0.00000 0.00000 -0.07177 0.00000 0.00000 35 2S 0.00000 0.00000 -2.23245 0.00000 0.00000 36 3PX 0.01716 0.00000 0.00000 0.03117 0.00000 37 3PY 0.00000 0.01716 0.00000 0.00000 0.03117 38 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.22301 0.49863 0.53424 0.65990 0.65990 1 1 C 1S 0.05007 -0.12275 0.01305 0.00000 0.00000 2 2S -0.02137 0.04305 0.49231 0.00000 0.00000 3 3S -1.42272 6.42528 -0.22743 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.63345 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.63345 6 4PZ -0.18461 -0.09011 -0.35566 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177 9 5PZ -0.85222 -4.47920 0.58547 0.00000 0.00000 10 6D 0 -0.01789 0.02042 0.07766 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.10987 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.10987 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.05007 0.12275 0.01305 0.00000 0.00000 16 2S -0.02137 -0.04305 0.49231 0.00000 0.00000 17 3S -1.42272 -6.42528 -0.22743 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.63345 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.63345 20 4PZ 0.18461 -0.09011 0.35566 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177 23 5PZ 0.85222 -4.47920 -0.58547 0.00000 0.00000 24 6D 0 -0.01789 -0.02042 0.07766 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.10987 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.10987 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 -0.00387 0.45808 0.43515 0.00000 0.00000 30 2S 1.79467 -1.87288 -0.48214 0.00000 0.00000 31 3PX 0.00000 0.00000 0.00000 0.01791 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.01791 33 3PZ 0.02432 -0.01417 -0.05940 0.00000 0.00000 34 4 H 1S -0.00387 -0.45808 0.43515 0.00000 0.00000 35 2S 1.79467 1.87288 -0.48214 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 0.01791 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 0.01791 38 3PZ -0.02432 -0.01417 0.05940 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- 0.81940 0.81940 0.85467 0.96011 1.10823 1 1 C 1S 0.00000 0.00000 0.02341 0.00045 -0.00036 2 2S 0.00000 0.00000 -0.48941 -0.99905 0.38798 3 3S 0.00000 0.00000 -5.84838 2.45615 1.19303 4 4PX -0.76070 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.76070 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.37649 -0.36839 -0.25786 7 5PX 1.18582 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.18582 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 6.19452 1.58252 2.01829 10 6D 0 0.00000 0.00000 -0.15905 0.09957 -0.12745 11 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.16679 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.02341 0.00045 -0.00036 16 2S 0.00000 0.00000 0.48941 -0.99905 0.38798 17 3S 0.00000 0.00000 5.84838 2.45615 1.19303 18 4PX 0.76070 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.76070 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 -0.37649 0.36839 0.25786 21 5PX -1.18582 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -1.18582 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 6.19452 -1.58252 -2.01829 24 6D 0 0.00000 0.00000 0.15905 0.09957 -0.12745 25 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.16679 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 0.00000 0.51466 -0.08134 -0.91666 30 2S 0.00000 0.00000 2.57791 -1.71678 -0.80843 31 3PX -0.00072 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 -0.00072 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.03256 -0.22828 0.14843 34 4 H 1S 0.00000 0.00000 -0.51466 -0.08134 -0.91666 35 2S 0.00000 0.00000 -2.57791 -1.71678 -0.80843 36 3PX 0.00072 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00072 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.03256 0.22828 -0.14843 21 22 23 24 25 (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V Eigenvalues -- 1.23064 1.23064 1.25272 1.25272 1.38453 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03134 2 2S 0.00000 0.00000 0.00000 0.00000 -0.83105 3 3S 0.00000 0.00000 0.00000 0.00000 4.06858 4 4PX 0.00000 0.19841 0.00000 0.00000 0.00000 5 4PY 0.19841 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041 7 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000 8 5PY -0.14603 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.43389 11 6D+1 0.00000 0.39010 0.00000 0.00000 0.00000 12 6D-1 0.39010 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0.02088 0.03310 0.00000 0.00000 -0.05299 31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988 34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608 35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675 36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119 21 22 23 24 25 21 5PX 0.06757 22 5PY 0.00000 0.06757 23 5PZ 0.00000 0.00000 0.00795 24 6D 0 0.00000 0.00000 0.00024 0.00055 25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104 26 6D-1 0.00000 0.00837 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 0.00000 -0.01184 0.00613 0.00000 30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000 31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000 34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000 35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000 36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000 26 27 28 29 30 26 6D-1 0.00104 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.00000 0.00000 0.18001 30 2S 0.00000 0.00000 0.00000 0.05442 0.01710 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436 34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129 35 2S 0.00000 0.00000 0.00000 0.00129 0.00069 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065 31 32 33 34 35 31 3PX 0.00029 32 3PY 0.00000 0.00029 33 3PZ 0.00000 0.00000 0.00143 34 4 H 1S 0.00000 0.00000 -0.00096 0.18001 35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710 36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436 36 37 38 36 3PX 0.00029 37 3PY 0.00000 0.00029 38 3PZ 0.00000 0.00000 0.00143 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06740 2 2S -0.02352 0.28571 3 3S -0.02643 0.20877 0.28475 4 4PX 0.00000 0.00000 0.00000 0.32865 5 4PY 0.00000 0.00000 0.00000 0.00000 0.32865 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.11185 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11185 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00255 0.00029 0.00000 0.00000 16 2S -0.00255 0.03270 0.00058 0.00000 0.00000 17 3S 0.00029 0.00058 -0.07062 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.05789 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.05789 20 4PZ -0.00726 0.06476 0.04169 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.06006 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06006 23 5PZ 0.00056 -0.00136 -0.01159 0.00000 0.00000 24 6D 0 -0.00087 0.00362 0.00049 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00964 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00964 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 0.00001 -0.00064 -0.01021 0.00000 0.00000 30 2S 0.00031 -0.00402 -0.01314 0.00000 0.00000 31 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 33 3PZ 0.00000 0.00000 -0.00069 0.00000 0.00000 34 4 H 1S -0.00583 0.06653 0.11641 0.00000 0.00000 35 2S -0.00182 0.02017 0.04944 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 0.00332 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00332 38 3PZ -0.00168 0.00948 0.00640 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.41552 7 5PX 0.00000 0.13514 8 5PY 0.00000 0.00000 0.13514 9 5PZ 0.02855 0.00000 0.00000 0.01591 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00110 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00726 0.00000 0.00000 0.00056 -0.00087 16 2S 0.06476 0.00000 0.00000 -0.00136 0.00362 17 3S 0.04169 0.00000 0.00000 -0.01159 0.00049 18 4PX 0.00000 0.06006 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.06006 0.00000 0.00000 20 4PZ 0.09581 0.00000 0.00000 0.00554 0.00133 21 5PX 0.00000 0.09156 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.09156 0.00000 0.00000 23 5PZ 0.00554 0.00000 0.00000 -0.00173 0.00007 24 6D 0 0.00133 0.00000 0.00000 0.00007 -0.00002 25 6D+1 0.00000 0.00406 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00406 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 -0.00149 0.00000 0.00000 -0.01433 0.00009 30 2S -0.00353 0.00000 0.00000 -0.00897 -0.00003 31 3PX 0.00000 0.00045 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00045 0.00000 0.00000 33 3PZ 0.00006 0.00000 0.00000 -0.00075 0.00003 34 4 H 1S 0.12541 0.00000 0.00000 0.01334 0.00502 35 2S 0.02208 0.00000 0.00000 0.00473 0.00021 36 3PX 0.00000 0.00267 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00267 0.00000 0.00000 38 3PZ 0.00812 0.00000 0.00000 0.00000 0.00020 11 12 13 14 15 11 6D+1 0.00208 12 6D-1 0.00000 0.00208 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06740 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02352 17 3S 0.00000 0.00000 0.00000 0.00000 -0.02643 18 4PX 0.00964 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00964 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00406 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00406 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00092 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00092 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 0.00000 0.00000 0.00000 -0.00583 30 2S 0.00000 0.00000 0.00000 0.00000 -0.00182 31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00168 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 35 2S 0.00000 0.00000 0.00000 0.00000 0.00031 36 3PX -0.00052 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 -0.00052 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.28571 17 3S 0.20877 0.28475 18 4PX 0.00000 0.00000 0.32865 19 4PY 0.00000 0.00000 0.00000 0.32865 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41552 21 5PX 0.00000 0.00000 0.11185 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.11185 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02855 24 6D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.06653 0.11641 0.00000 0.00000 0.12541 30 2S 0.02017 0.04944 0.00000 0.00000 0.02208 31 3PX 0.00000 0.00000 0.00332 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00332 0.00000 33 3PZ 0.00948 0.00640 0.00000 0.00000 0.00812 34 4 H 1S -0.00064 -0.01021 0.00000 0.00000 -0.00149 35 2S -0.00402 -0.01314 0.00000 0.00000 -0.00353 36 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 38 3PZ 0.00000 -0.00069 0.00000 0.00000 0.00006 21 22 23 24 25 21 5PX 0.13514 22 5PY 0.00000 0.13514 23 5PZ 0.00000 0.00000 0.01591 24 6D 0 0.00000 0.00000 0.00000 0.00110 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00208 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 0.00000 0.01334 0.00502 0.00000 30 2S 0.00000 0.00000 0.00473 0.00021 0.00000 31 3PX 0.00267 0.00000 0.00000 0.00000 -0.00052 32 3PY 0.00000 0.00267 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 34 4 H 1S 0.00000 0.00000 -0.01433 0.00009 0.00000 35 2S 0.00000 0.00000 -0.00897 -0.00003 0.00000 36 3PX 0.00045 0.00000 0.00000 0.00000 0.00001 37 3PY 0.00000 0.00045 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 -0.00075 0.00003 0.00000 26 27 28 29 30 26 6D-1 0.00208 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.00000 0.00000 0.36002 30 2S 0.00000 0.00000 0.00000 0.07454 0.03420 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY -0.00052 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 35 2S 0.00000 0.00000 0.00000 0.00004 0.00012 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 31 32 33 34 35 31 3PX 0.00059 32 3PY 0.00000 0.00059 33 3PZ 0.00000 0.00000 0.00286 34 4 H 1S 0.00000 0.00000 0.00000 0.36002 35 2S 0.00000 0.00000 -0.00002 0.07454 0.03420 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 3PX 0.00059 37 3PY 0.00000 0.00059 38 3PZ 0.00000 0.00000 0.00286 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99860 0.99930 0.99930 0.00000 2 2S 0.66022 0.33011 0.33011 0.00000 3 3S 0.57614 0.28807 0.28807 0.00000 4 4PX 0.57145 0.28573 0.28573 0.00000 5 4PY 0.57145 0.28573 0.28573 0.00000 6 4PZ 0.79659 0.39829 0.39829 0.00000 7 5PX 0.40580 0.20290 0.20290 0.00000 8 5PY 0.40580 0.20290 0.20290 0.00000 9 5PZ 0.02998 0.01499 0.01499 0.00000 10 6D 0 0.01123 0.00562 0.00562 0.00000 11 6D+1 0.01619 0.00810 0.00810 0.00000 12 6D-1 0.01619 0.00810 0.00810 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 1.99860 0.99930 0.99930 0.00000 16 2S 0.66022 0.33011 0.33011 0.00000 17 3S 0.57614 0.28807 0.28807 0.00000 18 4PX 0.57145 0.28573 0.28573 0.00000 19 4PY 0.57145 0.28573 0.28573 0.00000 20 4PZ 0.79659 0.39829 0.39829 0.00000 21 5PX 0.40580 0.20290 0.20290 0.00000 22 5PY 0.40580 0.20290 0.20290 0.00000 23 5PZ 0.02998 0.01499 0.01499 0.00000 24 6D 0 0.01123 0.00562 0.00562 0.00000 25 6D+1 0.01619 0.00810 0.00810 0.00000 26 6D-1 0.01619 0.00810 0.00810 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.72891 0.36445 0.36445 0.00000 30 2S 0.17433 0.08716 0.08716 0.00000 31 3PX 0.00656 0.00328 0.00328 0.00000 32 3PY 0.00656 0.00328 0.00328 0.00000 33 3PZ 0.02400 0.01200 0.01200 0.00000 34 4 H 1S 0.72891 0.36445 0.36445 0.00000 35 2S 0.17433 0.08716 0.08716 0.00000 36 3PX 0.00656 0.00328 0.00328 0.00000 37 3PY 0.00656 0.00328 0.00328 0.00000 38 3PZ 0.02400 0.01200 0.01200 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.824276 0.842507 -0.056303 0.449165 2 C 0.842507 4.824276 0.449165 -0.056303 3 H -0.056303 0.449165 0.547330 0.000164 4 H 0.449165 -0.056303 0.000164 0.547330 Atomic-Atomic Spin Densities. 1 2 3 4 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.059645 0.000000 2 C -0.059645 0.000000 3 H 0.059645 0.000000 4 H 0.059645 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): = 60.3472 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= -13.6396 YY= -13.6396 ZZ= -6.6544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3284 YY= -2.3284 ZZ= 4.6569 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= -15.3585 YYYY= -15.3585 ZZZZ= -36.2606 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1195 XXZZ= -11.9063 YYZZ= -11.9063 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.483590601728D+01 E-N=-2.284843974143D+02 KE= 7.670254278550D+01 Symmetry AG KE= 3.799680515423D+01 Symmetry B1G KE= 1.121022080758D-34 Symmetry B2G KE= 2.208642424922D-32 Symmetry B3G KE= 1.692261646050D-32 Symmetry AU KE= 3.630770198412D-34 Symmetry B1U KE= 3.450460177578D+01 Symmetry B2U KE= 2.100567927746D+00 Symmetry B3U KE= 2.100567927746D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -11.246796 16.001594 2 (SGU)--O -11.243017 16.046568 3 (SGG)--O -1.028685 1.803522 4 (SGU)--O -0.762780 1.205733 5 (SGG)--O -0.675286 1.193286 6 (PIU)--O -0.407169 1.050284 7 (PIU)--O -0.407169 1.050284 8 (SGU)--V 0.192240 0.578744 9 (PIG)--V 0.201079 0.962356 10 (PIG)--V 0.201079 0.962356 11 (SGG)--V 0.223007 0.566288 12 (SGU)--V 0.498629 1.559344 13 (SGG)--V 0.534237 1.383898 14 (PIU)--V 0.659896 1.688544 15 (PIU)--V 0.659896 1.688544 16 (PIG)--V 0.819395 2.294621 17 (PIG)--V 0.819395 2.294621 18 (SGU)--V 0.854669 1.607647 19 (SGG)--V 0.960110 2.038618 20 (SGG)--V 1.108233 1.720984 21 (PIU)--V 1.230640 1.846321 22 (PIU)--V 1.230640 1.846321 23 (DLTG)--V 1.252720 1.772843 24 (DLTG)--V 1.252720 1.772843 25 (SGU)--V 1.384528 3.197549 26 (SGU)--V 1.436887 2.070065 27 (PIG)--V 1.642837 2.182223 28 (PIG)--V 1.642837 2.182223 29 (DLTU)--V 1.683614 2.175247 30 (DLTU)--V 1.683614 2.175247 31 (PIU)--V 2.080755 2.714650 32 (PIU)--V 2.080755 2.714650 33 (SGG)--V 2.173247 2.944104 34 (SGU)--V 2.560718 4.590845 35 (PIG)--V 2.697246 3.434885 36 (PIG)--V 2.697246 3.434885 37 (SGG)--V 3.252253 5.367682 38 (SGU)--V 3.719625 5.529985 Total kinetic energy from orbitals= 7.670254278550D+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 -------------------------------------------------------- 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:05:45 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C2H2\LOOS\27-Mar-2019\0 \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 ,1\C\C,1,1.1989086\X,2,1.,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2 ,90.,3,180.,0\H,1,1.06216907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\ State=1-SGG\HF=-76.8259234\MP2=-77.0854374\MP3=-77.0976052\PUHF=-76.82 59234\PMP2-0=-77.0854374\MP4SDQ=-77.1013848\CCSD=-77.1022173\CCSD(T)=- 77.1132739\RMSD=7.654e-09\PG=D*H [C*(H1C1.C1H1)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 32.3 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:05:45 2019.