Entering Gaussian System, Link 0=g09 Input=C2H4.inp Output=C2H4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39789.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39790. 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 23:39:37 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 RCC H 1 RCH 2 HCC H 1 RCH 2 HCC 3 180. 0 H 2 RCH 1 HCC 3 0. 0 H 2 RCH 1 HCC 3 180. 0 Variables: RCC 1.32719 RCH 1.08577 HCC 121.95018 NAtoms= 6 NQM= 6 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 IAtWgt= 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 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 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Mar 25 23:39:37 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 1.327189 3 1 0 0.921289 0.000000 -0.574572 4 1 0 -0.921289 0.000000 -0.574572 5 1 0 0.921289 0.000000 1.901761 6 1 0 -0.921289 0.000000 1.901761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327189 0.000000 3 H 1.085775 2.113165 0.000000 4 H 1.085775 2.113165 1.842578 0.000000 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663594 2 6 0 0.000000 0.000000 -0.663594 3 1 0 0.000000 0.921289 1.238166 4 1 0 0.000000 -0.921289 1.238166 5 1 0 0.000000 0.921289 -1.238166 6 1 0 0.000000 -0.921289 -1.238166 --------------------------------------------------------------------- Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 Leave Link 202 at Mon Mar 25 23:39:37 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 64 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 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 1.254011736008 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 1.254011736008 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.254011736008 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 1.254011736008 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.254011736008 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.254011736008 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 -1.254011736008 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 -1.254011736008 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.254011736008 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 -1.254011736008 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.254011736008 0.5500000000D+00 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.740983911482 2.339795424280 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 1.740983911482 2.339795424280 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.740983911482 2.339795424280 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.740983911482 2.339795424280 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 -1.740983911482 2.339795424280 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.740983911482 2.339795424280 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 19 S 3 bf 39 - 39 0.000000000000 1.740983911482 -2.339795424280 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 0.000000000000 1.740983911482 -2.339795424280 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 21 P 1 bf 41 - 43 0.000000000000 1.740983911482 -2.339795424280 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.740983911482 -2.339795424280 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 -1.740983911482 -2.339795424280 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.740983911482 -2.339795424280 0.7270000000D+00 0.1000000000D+01 There are 12 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4056044609 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= 6 NActive= 6 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 23:39:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 48 RedAO= T EigKep= 6.59D-03 NBF= 11 2 4 7 2 11 7 4 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 2 11 7 4 Leave Link 302 at Mon Mar 25 23:39:38 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 23:39:38 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= -78.2172761135729 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG) (B1G) (B3U) (B1U) (B3G) (AU) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B1U) (B2G) (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) The electronic state of the initial guess is 1-AG. Leave Link 401 at Mon Mar 25 23:39:38 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=1575106. IVT= 27074 IEndB= 27074 NGot= 33554432 MDV= 33335063 LenX= 33335063 LenY= 33332122 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -77.9109958847849 DIIS: error= 7.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -77.9109958847849 IErMin= 1 ErrMin= 7.23D-02 ErrMax= 7.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.488 Goal= None Shift= 0.000 GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.51D-03 MaxDP=1.06D-01 OVMax= 1.43D-01 Cycle 2 Pass 1 IDiag 1: E= -78.0229985054178 Delta-E= -0.112002620633 Rises=F Damp=F DIIS: error= 2.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -78.0229985054178 IErMin= 2 ErrMin= 2.14D-02 ErrMax= 2.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.23D-01 IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01 Coeff-Com: 0.235D+00 0.765D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.185D+00 0.815D+00 Gap= 0.554 Goal= None Shift= 0.000 RMSDP=2.23D-03 MaxDP=2.42D-02 DE=-1.12D-01 OVMax= 4.00D-02 Cycle 3 Pass 1 IDiag 1: E= -78.0396633241579 Delta-E= -0.016664818740 Rises=F Damp=F DIIS: error= 4.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -78.0396633241579 IErMin= 3 ErrMin= 4.34D-03 ErrMax= 4.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 1.66D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.34D-02 Coeff-Com: -0.303D-01 0.523D-01 0.978D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.289D-01 0.500D-01 0.979D+00 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=4.49D-03 DE=-1.67D-02 OVMax= 7.99D-03 Cycle 4 Pass 1 IDiag 1: E= -78.0400669267768 Delta-E= -0.000403602619 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -78.0400669267768 IErMin= 4 ErrMin= 5.27D-04 ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: 0.406D-02-0.219D-01-0.206D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.404D-02-0.218D-01-0.205D+00 0.122D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=4.52D-04 DE=-4.04D-04 OVMax= 1.27D-03 Cycle 5 Pass 1 IDiag 1: E= -78.0400752824941 Delta-E= -0.000008355717 Rises=F Damp=F DIIS: error= 7.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -78.0400752824941 IErMin= 5 ErrMin= 7.83D-05 ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01 Coeff: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=9.44D-05 DE=-8.36D-06 OVMax= 2.44D-04 Cycle 6 Pass 1 IDiag 1: E= -78.0400754897830 Delta-E= -0.000000207289 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -78.0400754897830 IErMin= 6 ErrMin= 8.87D-06 ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 8.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01 Coeff: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=1.63D-05 DE=-2.07D-07 OVMax= 3.04D-05 Cycle 7 Pass 1 IDiag 1: E= -78.0400754938467 Delta-E= -0.000000004064 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -78.0400754938467 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00 Coeff-Com: 0.132D+01 Coeff: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00 Coeff: 0.132D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.25D-06 DE=-4.06D-09 OVMax= 3.52D-06 Cycle 8 Pass 1 IDiag 1: E= -78.0400754938932 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -78.0400754938932 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01 Coeff-Com: -0.291D+00 0.123D+01 Coeff: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01 Coeff: -0.291D+00 0.123D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.46D-07 DE=-4.65D-11 OVMax= 3.09D-07 Cycle 9 Pass 1 IDiag 1: E= -78.0400754938935 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -78.0400754938935 IErMin= 9 ErrMin= 1.71D-08 ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-15 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01 Coeff-Com: 0.432D-01-0.297D+00 0.126D+01 Coeff: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01 Coeff: 0.432D-01-0.297D+00 0.126D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=2.04D-08 DE=-2.84D-13 OVMax= 5.14D-08 SCF Done: E(ROHF) = -78.0400754939 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.789489351860D+01 PE=-2.480036012254D+02 EE= 5.866302775198D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:39:38 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= 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 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 1.08D-04 Largest core mixing into a valence orbital is 4.18D-05 Largest valence mixing into a core orbital is 1.08D-04 Largest core mixing into a valence orbital is 4.18D-05 Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 46 NOA= 6 NOB= 6 NVA= 40 NVB= 40 Singles contribution to E2= -0.4628544769D-16 Leave Link 801 at Mon Mar 25 23:39:39 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= 6 LenV= 33331385 LASXX= 34699 LTotXX= 34699 LenRXX= 72940 LTotAB= 38241 MaxLAS= 139104 LenRXY= 0 NonZer= 107639 LenScr= 720896 LnRSAI= 139104 LnScr1= 720896 LExtra= 0 Total= 1653836 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 6. (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= 6 LenV= 33331385 LASXX= 34699 LTotXX= 34699 LenRXX= 63505 LTotAB= 28806 MaxLAS= 139104 LenRXY= 0 NonZer= 98204 LenScr= 720896 LnRSAI= 139104 LnScr1= 720896 LExtra= 0 Total= 1644401 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.1118214852D-01 E2= -0.3012780084D-01 alpha-beta T2 = 0.7882809416D-01 E2= -0.2143151156D+00 beta-beta T2 = 0.1118214852D-01 E2= -0.3012780084D-01 ANorm= 0.1049377144D+01 E2 = -0.2745707173D+00 EUMP2 = -0.78314646211181D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.78040075494D+02 E(PMP2)= -0.78314646211D+02 Leave Link 804 at Mon Mar 25 23:39:39 2019, MaxMem= 33554432 cpu: 0.3 (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=1518054. 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= 1176 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= 102 NAB= 36 NAA= 15 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. MP4(R+Q)= 0.31298590D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.0323114D-02 conv= 1.00D-05. RLE energy= -0.2687340931 E3= -0.25335201D-01 EROMP3= -0.78339981412D+02 E4(SDQ)= -0.38736908D-02 ROMP4(SDQ)= -0.78343855103D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26860733 E(Corr)= -78.308682822 NORM(A)= 0.10468937D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.7576937D-01 conv= 1.00D-05. RLE energy= -0.2743272863 DE(Corr)= -0.29344208 E(CORR)= -78.333517578 Delta=-2.48D-02 NORM(A)= 0.10489461D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.1610643D-01 conv= 1.00D-05. RLE energy= -0.2855514901 DE(Corr)= -0.29520065 E(CORR)= -78.335276148 Delta=-1.76D-03 NORM(A)= 0.10540831D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.0713976D-01 conv= 1.00D-05. RLE energy= -0.3013607458 DE(Corr)= -0.29848215 E(CORR)= -78.338557643 Delta=-3.28D-03 NORM(A)= 0.10634677D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.6714478D-02 conv= 1.00D-05. RLE energy= -0.3040025994 DE(Corr)= -0.30368031 E(CORR)= -78.343755799 Delta=-5.20D-03 NORM(A)= 0.10653995D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 8.7812359D-03 conv= 1.00D-05. RLE energy= -0.3047762519 DE(Corr)= -0.30452417 E(CORR)= -78.344599664 Delta=-8.44D-04 NORM(A)= 0.10659508D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 6.3312488D-04 conv= 1.00D-05. RLE energy= -0.3047735234 DE(Corr)= -0.30477464 E(CORR)= -78.344850130 Delta=-2.50D-04 NORM(A)= 0.10659529D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.6104039D-04 conv= 1.00D-05. RLE energy= -0.3047746828 DE(Corr)= -0.30477508 E(CORR)= -78.344850569 Delta=-4.39D-07 NORM(A)= 0.10659524D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.9464156D-05 conv= 1.00D-05. RLE energy= -0.3047743962 DE(Corr)= -0.30477435 E(CORR)= -78.344849840 Delta= 7.29D-07 NORM(A)= 0.10659525D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.2768423D-05 conv= 1.00D-05. RLE energy= -0.3047745039 DE(Corr)= -0.30477451 E(CORR)= -78.344850007 Delta=-1.67D-07 NORM(A)= 0.10659525D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.0996184D-06 conv= 1.00D-05. RLE energy= -0.3047745251 DE(Corr)= -0.30477451 E(CORR)= -78.344850006 Delta= 7.71D-10 NORM(A)= 0.10659525D+01 CI/CC converged in 11 iterations to DelEn= 7.71D-10 Conv= 1.00D-07 ErrA1= 3.10D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 8 8 9 9 -0.135564D+00 Largest amplitude= 1.36D-01 Time for triples= 74.32 seconds. T4(CCSD)= -0.99976575D-02 T5(CCSD)= 0.26534535D-03 CCSD(T)= -0.78354582318D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:43:04 2019, MaxMem= 33554432 cpu: 80.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG) (B1G) (B1U) (B3G) (B3U) (AU) (AG) (B3G) (B2U) (B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B2G) (B1U) (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734 Alpha occ. eigenvalues -- -0.58583 -0.50040 -0.37564 Alpha virt. eigenvalues -- 0.16934 0.20383 0.23237 0.23757 0.30370 Alpha virt. eigenvalues -- 0.46555 0.57919 0.60897 0.68767 0.70932 Alpha virt. eigenvalues -- 0.78268 0.80830 0.85957 0.93352 0.97580 Alpha virt. eigenvalues -- 1.00886 1.13113 1.23721 1.23949 1.26450 Alpha virt. eigenvalues -- 1.29455 1.59693 1.74299 1.75686 1.81538 Alpha virt. eigenvalues -- 1.85126 1.86359 1.90777 1.96530 1.98325 Alpha virt. eigenvalues -- 2.23349 2.25673 2.36486 2.43919 2.51320 Alpha virt. eigenvalues -- 2.64950 2.69888 2.81829 3.11545 3.40289 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O Eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734 1 1 C 1S 0.70497 0.70536 -0.15332 -0.11545 0.00000 2 2S 0.01232 0.01300 0.29691 0.23430 0.00000 3 3S -0.00407 -0.00649 0.19240 0.15660 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.31199 6 4PZ 0.00025 0.00012 -0.11905 0.16195 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11626 9 5PZ -0.00045 0.00106 -0.02534 0.07441 0.00000 10 6D 0 0.00028 0.00041 0.01927 -0.00988 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 0.00040 13 6D+2 -0.00019 -0.00072 0.00226 -0.00613 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.70497 -0.70536 -0.15332 0.11545 0.00000 16 2S 0.01232 -0.01300 0.29691 -0.23430 0.00000 17 3S -0.00407 0.00649 0.19240 -0.15660 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.31199 20 4PZ -0.00025 0.00012 0.11905 0.16195 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11626 23 5PZ 0.00045 0.00106 0.02534 0.07441 0.00000 24 6D 0 0.00028 -0.00041 0.01927 0.00988 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 -0.00040 27 6D+2 -0.00019 0.00072 0.00226 0.00613 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.00017 -0.00039 0.11127 0.19756 0.20997 30 2S 0.00104 0.00070 0.00746 0.03561 0.06179 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00028 0.00046 -0.01457 -0.02077 -0.01097 33 3PZ 0.00005 0.00028 -0.01108 -0.00921 -0.01086 34 4 H 1S -0.00017 -0.00039 0.11127 0.19756 -0.20997 35 2S 0.00104 0.00070 0.00746 0.03561 -0.06179 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY -0.00028 -0.00046 0.01457 0.02077 -0.01097 38 3PZ 0.00005 0.00028 -0.01108 -0.00921 0.01086 39 5 H 1S -0.00017 0.00039 0.11127 -0.19756 0.20997 40 2S 0.00104 -0.00070 0.00746 -0.03561 0.06179 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00028 -0.00046 -0.01457 0.02077 -0.01097 43 3PZ -0.00005 0.00028 0.01108 -0.00921 0.01086 44 6 H 1S -0.00017 0.00039 0.11127 -0.19756 -0.20997 45 2S 0.00104 -0.00070 0.00746 -0.03561 -0.06179 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PY -0.00028 0.00046 0.01457 -0.02077 -0.01097 48 3PZ -0.00005 0.00028 0.01108 -0.00921 -0.01086 6 7 8 9 10 (AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V Eigenvalues -- -0.58583 -0.50040 -0.37564 0.16934 0.20383 1 1 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059 2 2S -0.02747 0.00000 0.00000 0.00000 0.05142 3 3S 0.01199 0.00000 0.00000 0.00000 1.40085 4 4PX 0.00000 0.00000 0.38262 0.34224 0.00000 5 4PY 0.00000 0.29551 0.00000 0.00000 0.00000 6 4PZ 0.40442 0.00000 0.00000 0.00000 0.13632 7 5PX 0.00000 0.00000 0.29199 0.75733 0.00000 8 5PY 0.00000 0.12004 0.00000 0.00000 0.00000 9 5PZ 0.14439 0.00000 0.00000 0.00000 0.53647 10 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527 11 6D+1 0.00000 0.00000 -0.03244 0.02519 0.00000 12 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000 13 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059 16 2S -0.02747 0.00000 0.00000 0.00000 0.05142 17 3S 0.01199 0.00000 0.00000 0.00000 1.40085 18 4PX 0.00000 0.00000 0.38262 -0.34224 0.00000 19 4PY 0.00000 -0.29551 0.00000 0.00000 0.00000 20 4PZ -0.40442 0.00000 0.00000 0.00000 -0.13632 21 5PX 0.00000 0.00000 0.29199 -0.75733 0.00000 22 5PY 0.00000 -0.12004 0.00000 0.00000 0.00000 23 5PZ -0.14439 0.00000 0.00000 0.00000 -0.53647 24 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527 25 6D+1 0.00000 0.00000 0.03244 0.02519 0.00000 26 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000 27 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.16769 0.25369 0.00000 0.00000 -0.00940 30 2S 0.06381 0.13064 0.00000 0.00000 -0.93741 31 3PX 0.00000 0.00000 0.01318 0.01797 0.00000 32 3PY -0.01339 -0.00668 0.00000 0.00000 0.01003 33 3PZ 0.00265 -0.01174 0.00000 0.00000 0.00977 34 4 H 1S 0.16769 -0.25369 0.00000 0.00000 -0.00940 35 2S 0.06381 -0.13064 0.00000 0.00000 -0.93741 36 3PX 0.00000 0.00000 0.01318 0.01797 0.00000 37 3PY 0.01339 -0.00668 0.00000 0.00000 -0.01003 38 3PZ 0.00265 0.01174 0.00000 0.00000 0.00977 39 5 H 1S 0.16769 -0.25369 0.00000 0.00000 -0.00940 40 2S 0.06381 -0.13064 0.00000 0.00000 -0.93741 41 3PX 0.00000 0.00000 0.01318 -0.01797 0.00000 42 3PY -0.01339 0.00668 0.00000 0.00000 0.01003 43 3PZ -0.00265 -0.01174 0.00000 0.00000 -0.00977 44 6 H 1S 0.16769 0.25369 0.00000 0.00000 -0.00940 45 2S 0.06381 0.13064 0.00000 0.00000 -0.93741 46 3PX 0.00000 0.00000 0.01318 -0.01797 0.00000 47 3PY 0.01339 0.00668 0.00000 0.00000 -0.01003 48 3PZ -0.00265 0.01174 0.00000 0.00000 -0.00977 11 12 13 14 15 (B2U)--V (B1U)--V (B3G)--V (B1U)--V (AG)--V Eigenvalues -- 0.23237 0.23757 0.30370 0.46555 0.57919 1 1 C 1S 0.00000 -0.08718 0.00000 -0.06230 0.00499 2 2S 0.00000 0.08090 0.00000 -0.01589 0.17459 3 3S 0.00000 1.55630 0.00000 3.71721 0.42671 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.22424 0.00000 -0.19602 0.00000 0.00000 6 4PZ 0.00000 0.08131 0.00000 -0.14179 -0.42317 7 5PX 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000 33 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 34 4 H 1S 0.00000 0.00667 0.00155 0.00000 0.00001 35 2S 0.00000 0.00066 0.00010 0.00000 0.00017 36 3PX -0.00020 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000 38 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 39 5 H 1S 0.00000 0.00095 0.00001 0.00000 -0.00411 40 2S 0.00000 0.00067 0.00002 0.00000 -0.00062 41 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00001 0.00000 0.00000 -0.00086 43 3PZ 0.00000 0.00007 0.00000 0.00000 -0.00032 44 6 H 1S 0.00000 0.00095 0.00001 0.00000 -0.00411 45 2S 0.00000 0.00067 0.00002 0.00000 -0.00062 46 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 47 3PY 0.00000 0.00001 0.00000 0.00000 -0.00086 48 3PZ 0.00000 0.00007 0.00000 0.00000 -0.00032 16 17 18 19 20 16 2S 0.28825 17 3S 0.14944 0.12349 18 4PX 0.00000 0.00000 0.29280 19 4PY 0.00000 0.00000 0.00000 0.36933 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40791 21 5PX 0.00000 0.00000 0.11860 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.07616 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07798 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 -0.00070 -0.00169 0.00000 -0.00028 -0.00140 30 2S -0.00237 -0.00221 0.00000 -0.00209 -0.00428 31 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 32 3PY -0.00002 -0.00003 0.00000 0.00001 -0.00001 33 3PZ 0.00005 0.00012 0.00000 0.00000 0.00029 34 4 H 1S -0.00070 -0.00169 0.00000 -0.00028 -0.00140 35 2S -0.00237 -0.00221 0.00000 -0.00209 -0.00428 36 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 37 3PY -0.00002 -0.00003 0.00000 0.00001 -0.00001 38 3PZ 0.00005 0.00012 0.00000 0.00000 0.00029 39 5 H 1S 0.05103 0.05012 0.00000 0.09449 0.03631 40 2S 0.00838 0.01146 0.00000 0.02054 0.00679 41 3PX 0.00000 0.00000 0.00226 0.00000 0.00000 42 3PY 0.00607 0.00258 0.00000 0.00253 0.00403 43 3PZ 0.00237 0.00092 0.00000 0.00392 0.00008 44 6 H 1S 0.05103 0.05012 0.00000 0.09449 0.03631 45 2S 0.00838 0.01146 0.00000 0.02054 0.00679 46 3PX 0.00000 0.00000 0.00226 0.00000 0.00000 47 3PY 0.00607 0.00258 0.00000 0.00253 0.00403 48 3PZ 0.00237 0.00092 0.00000 0.00392 0.00008 21 22 23 24 25 21 5PX 0.17052 22 5PY 0.00000 0.05585 23 5PZ 0.00000 0.00000 0.05406 24 6D 0 0.00000 0.00000 0.00000 0.00160 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00210 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 -0.00148 -0.00338 0.00010 0.00000 30 2S 0.00000 -0.00346 -0.00536 -0.00009 0.00000 31 3PX 0.00052 0.00000 0.00000 0.00000 0.00002 32 3PY 0.00000 -0.00002 0.00000 0.00002 0.00000 33 3PZ 0.00000 -0.00003 0.00041 0.00004 0.00000 34 4 H 1S 0.00000 -0.00148 -0.00338 0.00010 0.00000 35 2S 0.00000 -0.00346 -0.00536 -0.00009 0.00000 36 3PX 0.00052 0.00000 0.00000 0.00000 0.00002 37 3PY 0.00000 -0.00002 0.00000 0.00002 0.00000 38 3PZ 0.00000 -0.00003 0.00041 0.00004 0.00000 39 5 H 1S 0.00000 0.05250 0.02154 0.00019 0.00000 40 2S 0.00000 0.02061 0.00656 0.00002 0.00000 41 3PX 0.00225 0.00000 0.00000 0.00000 -0.00020 42 3PY 0.00000 -0.00029 0.00086 -0.00006 0.00000 43 3PZ 0.00000 0.00074 -0.00001 -0.00010 0.00000 44 6 H 1S 0.00000 0.05250 0.02154 0.00019 0.00000 45 2S 0.00000 0.02061 0.00656 0.00002 0.00000 46 3PX 0.00225 0.00000 0.00000 0.00000 -0.00020 47 3PY 0.00000 -0.00029 0.00086 -0.00006 0.00000 48 3PZ 0.00000 0.00074 -0.00001 -0.00010 0.00000 26 27 28 29 30 26 6D-1 0.00343 27 6D+2 0.00000 0.00040 28 6D-2 0.00000 0.00000 0.00000 29 3 H 1S 0.00095 0.00001 0.00000 0.37595 30 2S 0.00067 0.00002 0.00000 0.08859 0.05256 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 0.00007 0.00000 0.00000 0.00000 0.00000 34 4 H 1S 0.00095 0.00001 0.00000 -0.00278 -0.01154 35 2S 0.00067 0.00002 0.00000 -0.01154 -0.01478 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00001 0.00000 0.00000 0.00050 0.00004 38 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 39 5 H 1S 0.00667 0.00155 0.00000 -0.00019 -0.00253 40 2S 0.00066 0.00010 0.00000 -0.00253 -0.00546 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00012 -0.00001 0.00000 0.00000 0.00000 43 3PZ -0.00010 0.00000 0.00000 -0.00002 -0.00017 44 6 H 1S 0.00667 0.00155 0.00000 0.00001 0.00123 45 2S 0.00066 0.00010 0.00000 0.00123 0.00404 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PY 0.00012 -0.00001 0.00000 0.00000 0.00001 48 3PZ -0.00010 0.00000 0.00000 0.00000 0.00002 31 32 33 34 35 31 3PX 0.00035 32 3PY 0.00000 0.00198 33 3PZ 0.00000 0.00000 0.00094 34 4 H 1S 0.00000 0.00050 0.00000 0.37595 35 2S 0.00000 0.00004 0.00000 0.08859 0.05256 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5 H 1S 0.00000 0.00000 -0.00002 0.00001 0.00123 40 2S 0.00000 0.00000 -0.00017 0.00123 0.00404 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 44 6 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00253 45 2S 0.00000 0.00001 0.00002 -0.00253 -0.00546 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 -0.00002 -0.00017 36 37 38 39 40 36 3PX 0.00035 37 3PY 0.00000 0.00198 38 3PZ 0.00000 0.00000 0.00094 39 5 H 1S 0.00000 0.00000 0.00000 0.37595 40 2S 0.00000 0.00001 0.00002 0.08859 0.05256 41 3PX 0.00000 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 -0.00002 -0.00278 -0.01154 45 2S 0.00000 0.00000 -0.00017 -0.01154 -0.01478 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PY 0.00000 0.00000 0.00000 0.00050 0.00004 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.00035 42 3PY 0.00000 0.00198 43 3PZ 0.00000 0.00000 0.00094 44 6 H 1S 0.00000 0.00050 0.00000 0.37595 45 2S 0.00000 0.00004 0.00000 0.08859 0.05256 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 46 3PX 0.00035 47 3PY 0.00000 0.00198 48 3PZ 0.00000 0.00000 0.00094 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99862 0.99931 0.99931 0.00000 2 2S 0.66237 0.33118 0.33118 0.00000 3 3S 0.44610 0.22305 0.22305 0.00000 4 4PX 0.51495 0.25747 0.25747 0.00000 5 4PY 0.69360 0.34680 0.34680 0.00000 6 4PZ 0.75860 0.37930 0.37930 0.00000 7 5PX 0.46028 0.23014 0.23014 0.00000 8 5PY 0.27075 0.13537 0.13537 0.00000 9 5PZ 0.23238 0.11619 0.11619 0.00000 10 6D 0 0.01257 0.00628 0.00628 0.00000 11 6D+1 0.01427 0.00714 0.00714 0.00000 12 6D-1 0.02937 0.01468 0.01468 0.00000 13 6D+2 0.00376 0.00188 0.00188 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 1.99862 0.99931 0.99931 0.00000 16 2S 0.66237 0.33118 0.33118 0.00000 17 3S 0.44610 0.22305 0.22305 0.00000 18 4PX 0.51495 0.25747 0.25747 0.00000 19 4PY 0.69360 0.34680 0.34680 0.00000 20 4PZ 0.75860 0.37930 0.37930 0.00000 21 5PX 0.46028 0.23014 0.23014 0.00000 22 5PY 0.27075 0.13537 0.13537 0.00000 23 5PZ 0.23238 0.11619 0.11619 0.00000 24 6D 0 0.01257 0.00628 0.00628 0.00000 25 6D+1 0.01427 0.00714 0.00714 0.00000 26 6D-1 0.02937 0.01468 0.01468 0.00000 27 6D+2 0.00376 0.00188 0.00188 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.75166 0.37583 0.37583 0.00000 30 2S 0.16750 0.08375 0.08375 0.00000 31 3PX 0.00525 0.00263 0.00263 0.00000 32 3PY 0.01759 0.00880 0.00880 0.00000 33 3PZ 0.00919 0.00460 0.00460 0.00000 34 4 H 1S 0.75166 0.37583 0.37583 0.00000 35 2S 0.16750 0.08375 0.08375 0.00000 36 3PX 0.00525 0.00263 0.00263 0.00000 37 3PY 0.01759 0.00880 0.00880 0.00000 38 3PZ 0.00919 0.00460 0.00460 0.00000 39 5 H 1S 0.75166 0.37583 0.37583 0.00000 40 2S 0.16750 0.08375 0.08375 0.00000 41 3PX 0.00525 0.00263 0.00263 0.00000 42 3PY 0.01759 0.00880 0.00880 0.00000 43 3PZ 0.00919 0.00460 0.00460 0.00000 44 6 H 1S 0.75166 0.37583 0.37583 0.00000 45 2S 0.16750 0.08375 0.08375 0.00000 46 3PX 0.00525 0.00263 0.00263 0.00000 47 3PY 0.01759 0.00880 0.00880 0.00000 48 3PZ 0.00919 0.00460 0.00460 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.592206 0.733032 0.411559 0.411559 -0.025372 -0.025372 2 C 0.733032 4.592206 -0.025372 -0.025372 0.411559 0.411559 3 H 0.411559 -0.025372 0.608970 -0.039422 -0.011114 0.006574 4 H 0.411559 -0.025372 -0.039422 0.608970 0.006574 -0.011114 5 H -0.025372 0.411559 -0.011114 0.006574 0.608970 -0.039422 6 H -0.025372 0.411559 0.006574 -0.011114 -0.039422 0.608970 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 Mulliken charges and spin densities: 1 2 1 C -0.097612 0.000000 2 C -0.097612 0.000000 3 H 0.048806 0.000000 4 H 0.048806 0.000000 5 H 0.048806 0.000000 6 H 0.048806 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): = 82.6472 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= -15.5604 YY= -12.3653 ZZ= -12.0943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2204 YY= 0.9747 ZZ= 1.2457 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= -17.5627 YYYY= -26.3477 ZZZZ= -67.1567 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9990 XXZZ= -14.9900 YYZZ= -13.1029 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.340560446093D+01 E-N=-2.480036011623D+02 KE= 7.789489351860D+01 Symmetry AG KE= 3.756460136580D+01 Symmetry B1G KE= 1.035661243793D-33 Symmetry B2G KE= 1.634697444635D-32 Symmetry B3G KE= 2.052217002347D+00 Symmetry AU KE= 1.612610303895D-33 Symmetry B1U KE= 3.452528123661D+01 Symmetry B2U KE= 1.819691441187D+00 Symmetry B3U KE= 1.933102472658D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.235922 16.018779 2 (B1U)--O -11.234217 16.035970 3 (AG)--O -1.032744 1.511725 4 (B1U)--O -0.789236 1.226670 5 (B2U)--O -0.637338 0.909846 6 (AG)--O -0.585835 1.251796 7 (B3G)--O -0.500396 1.026109 8 (B3U)--O -0.375637 0.966551 9 (B2G)--V 0.169336 0.987479 10 (AG)--V 0.203833 0.594015 11 (B2U)--V 0.232369 0.575844 12 (B1U)--V 0.237567 0.696230 13 (B3G)--V 0.303699 0.566687 14 (B1U)--V 0.465552 0.855022 15 (AG)--V 0.579186 1.165667 16 (B2U)--V 0.608973 1.277433 17 (B3U)--V 0.687672 1.813216 18 (AG)--V 0.709318 1.526700 19 (B1U)--V 0.782684 1.989312 20 (B2G)--V 0.808297 2.254440 21 (B2U)--V 0.859571 1.883539 22 (B3G)--V 0.933523 2.374226 23 (B1U)--V 0.975797 2.396909 24 (AG)--V 1.008860 2.054609 25 (B1G)--V 1.131130 1.651483 26 (B1U)--V 1.237214 2.104201 27 (B3G)--V 1.239487 1.766887 28 (B3U)--V 1.264500 1.892228 29 (AU)--V 1.294554 1.769553 30 (AG)--V 1.596928 2.182524 31 (B3G)--V 1.742987 2.198902 32 (B2U)--V 1.756857 2.265066 33 (B2G)--V 1.815384 2.314265 34 (AG)--V 1.851258 2.430425 35 (B1U)--V 1.863592 2.657541 36 (B2U)--V 1.907773 2.454494 37 (B1G)--V 1.965299 2.355097 38 (B3U)--V 1.983251 2.489232 39 (B2G)--V 2.233490 2.771044 40 (B1U)--V 2.256732 3.646468 41 (AU)--V 2.364861 2.817934 42 (B3G)--V 2.439192 3.695772 43 (AG)--V 2.513200 3.156922 44 (B1U)--V 2.649501 3.695892 45 (AG)--V 2.698883 4.018704 46 (B2U)--V 2.818291 4.668519 47 (B1U)--V 3.115446 4.563027 48 (B3G)--V 3.402885 4.518952 Total kinetic energy from orbitals= 7.789489351860D+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 -------------------------------------------------------- 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:43:04 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\C2H4\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1 .08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1. 08577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\ \Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0400755\MP2=-78.3146462\MP 3=-78.3399814\PUHF=-78.0400755\PMP2-0=-78.3146462\MP4SDQ=-78.3438551\C CSD=-78.34485\CCSD(T)=-78.3545823\RMSD=2.642e-09\PG=D02H [C2"(C1.C1),S G(H4)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 1 minutes 22.1 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:43:04 2019.