Entering Gaussian System, Link 0=g09 Input=CS.inp Output=CS.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7171.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7172. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 15:26:20 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 CS Variables: CS 1.54093 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 12 32 AtmWgt= 12.0000000 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 6.0000000 16.0000000 Leave Link 101 at Fri Apr 5 15:26:20 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 16 0 0.000000 0.000000 1.540932 --------------------------------------------------------------------- Stoichiometry CS Framework group C*V[C*(CS)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.120678 2 16 0 0.000000 0.000000 0.420254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 Leave Link 202 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 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 -2.117774379459 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 -2.117774379459 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.117774379459 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459 0.1510000000D+00 0.1000000000D+01 Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.794165392297 0.1108000000D+06 0.2473264502D-03 0.1661000000D+05 0.1917849609D-02 0.3781000000D+04 0.9949164926D-02 0.1071000000D+04 0.4024606574D-01 0.3498000000D+03 0.1284272288D+00 0.1263000000D+03 0.3030281224D+00 0.4926000000D+02 0.4205361301D+00 0.2016000000D+02 0.2302228118D+00 0.5720000000D+01 0.2021310901D-01 Atom S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.794165392297 0.3781000000D+04 -0.5704258203D-04 0.1071000000D+04 -0.1860388020D-03 0.3498000000D+03 -0.3427009259D-02 0.1263000000D+03 -0.1562304640D-01 0.4926000000D+02 -0.8130386109D-01 0.2016000000D+02 -0.5831059483D-01 0.5720000000D+01 0.5046764331D+00 0.2182000000D+01 0.5994579212D+00 Atom S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.794165392297 0.3781000000D+04 -0.7060308248D-05 0.1071000000D+04 0.2628275250D-04 0.1263000000D+03 0.1430252033D-02 0.4926000000D+02 0.4150870042D-02 0.2016000000D+02 0.1071433285D-01 0.5720000000D+01 -0.1137041117D+00 0.2182000000D+01 -0.4134807352D+00 0.4327000000D+00 0.1219112878D+01 Atom S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.794165392297 0.1570000000D+00 0.1000000000D+01 Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.794165392297 0.5070000000D-01 0.1000000000D+01 Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.794165392297 0.3997000000D+03 0.4492098529D-02 0.9419000000D+02 0.3429423432D-01 0.2975000000D+02 0.1448173162D+00 0.1077000000D+02 0.3552755390D+00 0.4119000000D+01 0.4613191954D+00 0.1625000000D+01 0.2056299248D+00 Atom S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.794165392297 0.9419000000D+02 0.3591120971D-03 0.2975000000D+02 -0.2649934096D-02 0.1077000000D+02 -0.2500977796D-02 0.4119000000D+01 -0.4704960514D-01 0.1625000000D+01 0.1371651777D+00 0.4726000000D+00 0.9235408885D+00 Atom S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.794165392297 0.1407000000D+00 0.1000000000D+01 Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.794165392297 0.3990000000D-01 0.1000000000D+01 Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.794165392297 0.4790000000D+00 0.1000000000D+01 Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.794165392297 0.1520000000D+00 0.1000000000D+01 There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 32.9677148309 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 15:26:20 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. NBasis= 50 RedAO= T EigKep= 1.01D-03 NBF= 24 4 11 11 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 Leave Link 302 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:26:20 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -434.938478876014 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Apr 5 15:26:21 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=1703086. IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585 LenX= 33088585 LenY= 33085228 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -435.220798987527 DIIS: error= 4.02D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -435.220798987527 IErMin= 1 ErrMin= 4.02D-02 ErrMax= 4.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 IDIUse=3 WtCom= 5.98D-01 WtEn= 4.02D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.418 Goal= None Shift= 0.000 GapD= 0.418 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.04D-02 MaxDP=1.04D-01 OVMax= 2.32D-01 Cycle 2 Pass 1 IDiag 1: E= -435.257737772909 Delta-E= -0.036938785382 Rises=F Damp=F DIIS: error= 3.52D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -435.257737772909 IErMin= 2 ErrMin= 3.52D-02 ErrMax= 3.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-02 BMatP= 1.23D-01 IDIUse=3 WtCom= 6.48D-01 WtEn= 3.52D-01 Coeff-Com: 0.402D+00 0.598D+00 Coeff-En: 0.381D+00 0.619D+00 Coeff: 0.394D+00 0.606D+00 Gap= 0.510 Goal= None Shift= 0.000 RMSDP=5.44D-03 MaxDP=6.45D-02 DE=-3.69D-02 OVMax= 1.08D-01 Cycle 3 Pass 1 IDiag 1: E= -435.331109180288 Delta-E= -0.073371407378 Rises=F Damp=F DIIS: error= 6.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -435.331109180288 IErMin= 3 ErrMin= 6.34D-03 ErrMax= 6.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 6.35D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.34D-02 Coeff-Com: -0.568D-01 0.552D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.532D-01 0.517D-01 0.100D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=9.12D-04 MaxDP=1.12D-02 DE=-7.34D-02 OVMax= 2.71D-02 Cycle 4 Pass 1 IDiag 1: E= -435.333604293583 Delta-E= -0.002495113295 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -435.333604293583 IErMin= 4 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.154D-01-0.767D-01-0.371D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.151D-01-0.754D-01-0.365D+00 0.143D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=5.90D-04 MaxDP=7.93D-03 DE=-2.50D-03 OVMax= 1.06D-02 Cycle 5 Pass 1 IDiag 1: E= -435.333900689887 Delta-E= -0.000296396304 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -435.333900689887 IErMin= 5 ErrMin= 5.24D-04 ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: -0.261D-02 0.127D-01 0.693D-01-0.444D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.259D-02 0.126D-01 0.689D-01-0.442D+00 0.136D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=2.30D-03 DE=-2.96D-04 OVMax= 2.90D-03 Cycle 6 Pass 1 IDiag 1: E= -435.333919681393 Delta-E= -0.000018991506 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -435.333919681393 IErMin= 6 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 6.07D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.735D-03 0.547D-02 0.253D-01-0.798D-01-0.149D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.735D-03 0.547D-02 0.253D-01-0.797D-01-0.149D+00 0.120D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=5.36D-04 DE=-1.90D-05 OVMax= 6.57D-04 Cycle 7 Pass 1 IDiag 1: E= -435.333920839531 Delta-E= -0.000001158138 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -435.333920839531 IErMin= 7 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 3.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00 Coeff-Com: 0.119D+01 Coeff: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00 Coeff: 0.119D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=9.20D-06 MaxDP=1.24D-04 DE=-1.16D-06 OVMax= 1.70D-04 Cycle 8 Pass 1 IDiag 1: E= -435.333920892757 Delta-E= -0.000000053226 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -435.333920892757 IErMin= 8 ErrMin= 6.27D-06 ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02 Coeff-Com: -0.238D+00 0.123D+01 Coeff: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02 Coeff: -0.238D+00 0.123D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.44D-05 DE=-5.32D-08 OVMax= 2.91D-05 Cycle 9 Pass 1 IDiag 1: E= -435.333920894027 Delta-E= -0.000000001270 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -435.333920894027 IErMin= 9 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 5.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02 Coeff-Com: 0.206D-01-0.184D+00 0.116D+01 Coeff: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02 Coeff: 0.206D-01-0.184D+00 0.116D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.53D-06 DE=-1.27D-09 OVMax= 2.15D-06 Cycle 10 Pass 1 IDiag 1: E= -435.333920894035 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -435.333920894035 IErMin=10 ErrMin= 5.57D-08 ErrMax= 5.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 3.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03 Coeff-Com: 0.136D-02 0.689D-02-0.197D+00 0.119D+01 Coeff: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03 Coeff: 0.136D-02 0.689D-02-0.197D+00 0.119D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=4.70D-07 DE=-7.50D-12 OVMax= 3.33D-07 Cycle 11 Pass 1 IDiag 1: E= -435.333920894035 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.85D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -435.333920894035 IErMin=11 ErrMin= 8.85D-09 ErrMax= 8.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 8.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04 Coeff-Com: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01 Coeff: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04 Coeff: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=7.70D-08 DE=-1.14D-13 OVMax= 4.45D-08 SCF Done: E(ROHF) = -435.333920894 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.352466853670D+02 PE=-1.100519924754D+03 EE= 1.969716036619D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 15:26:21 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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 7.09D-06 Largest core mixing into a valence orbital is 5.58D-06 Largest valence mixing into a core orbital is 7.09D-06 Largest core mixing into a valence orbital is 5.58D-06 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 11 NBE= 11 NFC= 1 NFV= 0 NROrb= 49 NOA= 10 NOB= 10 NVA= 39 NVB= 39 **** Warning!!: The largest alpha MO coefficient is 0.14128085D+02 **** Warning!!: The largest beta MO coefficient is 0.14128085D+02 Singles contribution to E2= -0.1145678162D-15 Leave Link 801 at Fri Apr 5 15:26:22 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 10 LenV= 33323113 LASXX= 129815 LTotXX= 129815 LenRXX= 129815 LTotAB= 146754 MaxLAS= 727650 LenRXY= 727650 NonZer= 767340 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2430329 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 10. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 10 LenV= 33323113 LASXX= 129815 LTotXX= 129815 LenRXX= 727650 LTotAB= 92105 MaxLAS= 727650 LenRXY= 92105 NonZer= 767340 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2392619 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 10. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1780667121D-01 E2= -0.3460791848D-01 alpha-beta T2 = 0.9670701407D-01 E2= -0.1947792655D+00 beta-beta T2 = 0.1780667121D-01 E2= -0.3460791848D-01 ANorm= 0.1064105425D+01 E2 = -0.2639951024D+00 EUMP2 = -0.43559791599647D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.43533392089D+03 E(PMP2)= -0.43559791600D+03 Leave Link 804 at Fri Apr 5 15:26:23 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. 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= 1275 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= 290 NAB= 100 NAA= 45 NBB= 45. DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. MP4(R+Q)= 0.18449262D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.2754545D-02 conv= 1.00D-05. RLE energy= -0.2556014190 E3= -0.97799388D-02 EROMP3= -0.43560769594D+03 E4(SDQ)= -0.74687909D-02 ROMP4(SDQ)= -0.43561516473D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.25532578 E(Corr)= -435.58924667 NORM(A)= 0.10594401D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 4.4497777D-01 conv= 1.00D-05. RLE energy= -0.2578921870 DE(Corr)= -0.26454345 E(CORR)= -435.59846435 Delta=-9.22D-03 NORM(A)= 0.10603715D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 3.4581645D-01 conv= 1.00D-05. RLE energy= -0.2682921407 DE(Corr)= -0.26766982 E(CORR)= -435.60159071 Delta=-3.13D-03 NORM(A)= 0.10671807D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 2.1177232D-01 conv= 1.00D-05. RLE energy= -0.2806051326 DE(Corr)= -0.27201501 E(CORR)= -435.60593590 Delta=-4.35D-03 NORM(A)= 0.10818483D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 3.4979245D-02 conv= 1.00D-05. RLE energy= -0.2796700826 DE(Corr)= -0.28034246 E(CORR)= -435.61426335 Delta=-8.33D-03 NORM(A)= 0.10810808D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 7.0120861D-03 conv= 1.00D-05. RLE energy= -0.2796301690 DE(Corr)= -0.27958762 E(CORR)= -435.61350851 Delta= 7.55D-04 NORM(A)= 0.10813324D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 1.8296200D-03 conv= 1.00D-05. RLE energy= -0.2796133473 DE(Corr)= -0.27961361 E(CORR)= -435.61353450 Delta=-2.60D-05 NORM(A)= 0.10813692D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 7.5042145D-04 conv= 1.00D-05. RLE energy= -0.2796183982 DE(Corr)= -0.27962315 E(CORR)= -435.61354404 Delta=-9.54D-06 NORM(A)= 0.10813685D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 1.9716592D-04 conv= 1.00D-05. RLE energy= -0.2796168917 DE(Corr)= -0.27961538 E(CORR)= -435.61353628 Delta= 7.76D-06 NORM(A)= 0.10813701D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 7.2951791D-05 conv= 1.00D-05. RLE energy= -0.2796166619 DE(Corr)= -0.27961679 E(CORR)= -435.61353768 Delta=-1.41D-06 NORM(A)= 0.10813698D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 2.4293874D-05 conv= 1.00D-05. RLE energy= -0.2796167452 DE(Corr)= -0.27961657 E(CORR)= -435.61353746 Delta= 2.22D-07 NORM(A)= 0.10813704D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 8.2428599D-06 conv= 1.00D-05. RLE energy= -0.2796168501 DE(Corr)= -0.27961682 E(CORR)= -435.61353771 Delta=-2.51D-07 NORM(A)= 0.10813706D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 3.7127601D-06 conv= 1.00D-05. RLE energy= -0.2796168457 DE(Corr)= -0.27961682 E(CORR)= -435.61353771 Delta= 3.49D-09 NORM(A)= 0.10813707D+01 CI/CC converged in 13 iterations to DelEn= 3.49D-09 Conv= 1.00D-07 ErrA1= 3.71D-06 Conv= 1.00D-05 Largest amplitude= 7.81D-02 Time for triples= 40.71 seconds. T4(CCSD)= -0.18038538D-01 T5(CCSD)= 0.17537530D-02 CCSD(T)= -0.43562982250D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 48.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -92.00593 -11.36731 -9.01326 -6.69421 -6.69199 Alpha occ. eigenvalues -- -6.69199 -1.10568 -0.69480 -0.47257 -0.46364 Alpha occ. eigenvalues -- -0.46364 Alpha virt. eigenvalues -- 0.04739 0.04739 0.06535 0.11113 0.11113 Alpha virt. eigenvalues -- 0.11437 0.12792 0.16630 0.16630 0.24726 Alpha virt. eigenvalues -- 0.31948 0.33261 0.33261 0.46586 0.46586 Alpha virt. eigenvalues -- 0.50170 0.53759 0.53759 0.64794 0.64794 Alpha virt. eigenvalues -- 0.65544 0.78974 0.78974 0.83136 0.89191 Alpha virt. eigenvalues -- 0.95666 0.95666 1.10445 1.10445 1.10813 Alpha virt. eigenvalues -- 1.10813 1.13456 1.43430 1.67557 1.67557 Alpha virt. eigenvalues -- 1.85897 1.85897 1.88153 2.29799 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -92.00593 -11.36731 -9.01326 -6.69421 -6.69199 1 1 C 1S -0.00001 0.99782 -0.00066 0.00074 0.00000 2 2S -0.00016 0.01734 -0.00226 -0.00072 0.00000 3 3S 0.00143 -0.02032 0.02275 -0.00125 0.00000 4 4S 0.00011 -0.00872 -0.00206 -0.00090 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00005 7 5PZ -0.00003 0.00288 -0.00015 -0.00110 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00021 10 6PZ 0.00077 -0.01153 0.01149 -0.00019 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008 13 7PZ 0.00000 -0.00240 -0.00105 -0.00017 0.00000 14 8D 0 -0.00004 0.00113 -0.00029 -0.00067 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00014 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00014 -0.00342 0.00164 0.00045 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 S 1S 1.00127 -0.00009 -0.27481 -0.00049 0.00000 25 2S -0.00435 -0.00044 1.03709 0.00168 0.00000 26 3S 0.00107 -0.00170 0.04019 -0.00115 0.00000 27 4S -0.00196 0.01579 -0.03623 0.00041 0.00000 28 5S -0.00002 0.01012 0.00455 0.00139 0.00000 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 6PY 0.00000 0.00000 0.00000 0.00000 0.99643 31 6PZ -0.00003 -0.00002 -0.00110 0.99618 0.00000 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 7PY 0.00000 0.00000 0.00000 0.00000 0.01084 34 7PZ -0.00002 0.00023 -0.00125 0.01131 0.00000 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 8PY 0.00000 0.00000 0.00000 0.00000 -0.00095 37 8PZ 0.00092 -0.01058 0.01442 -0.00171 0.00000 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 9PY 0.00000 0.00000 0.00000 0.00000 0.00028 40 9PZ -0.00003 -0.00175 -0.00131 -0.00024 0.00000 41 10D 0 0.00001 -0.00073 0.00063 -0.00030 0.00000 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00002 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 11D 0 -0.00031 0.00264 -0.00518 0.00062 0.00000 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00014 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.69199 -1.10568 -0.69480 -0.47257 -0.46364 1 1 C 1S 0.00000 -0.12791 0.14176 0.08941 0.00000 2 2S 0.00000 0.26930 -0.32225 -0.21001 0.00000 3 3S 0.00000 0.23236 -0.45139 -0.36128 0.00000 4 4S 0.00000 0.05982 -0.06299 -0.04621 0.00000 5 5PX 0.00005 0.00000 0.00000 0.00000 0.27690 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.18324 0.00197 0.48549 0.00000 8 6PX 0.00021 0.00000 0.00000 0.00000 0.17580 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.07400 -0.06126 0.26264 0.00000 11 7PX -0.00008 0.00000 0.00000 0.00000 0.01073 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.01036 -0.00428 0.01107 0.00000 14 8D 0 0.00000 0.03188 -0.00557 0.03358 0.00000 15 8D+1 0.00014 0.00000 0.00000 0.00000 0.04411 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.01081 -0.02374 0.01672 0.00000 20 9D+1 0.00004 0.00000 0.00000 0.00000 0.02489 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 S 1S 0.00000 0.06167 0.04773 -0.00090 0.00000 25 2S 0.00000 -0.22591 -0.18399 0.01256 0.00000 26 3S 0.00000 0.39089 0.30845 0.00459 0.00000 27 4S 0.00000 0.26231 0.54326 -0.14486 0.00000 28 5S 0.00000 -0.07305 0.08328 -0.04857 0.00000 29 6PX 0.99643 0.00000 0.00000 0.00000 -0.21574 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 6PZ 0.00000 0.07773 -0.14494 0.15444 0.00000 32 7PX 0.01084 0.00000 0.00000 0.00000 0.49634 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 7PZ 0.00000 -0.14206 0.32159 -0.34949 0.00000 35 8PX -0.00095 0.00000 0.00000 0.00000 0.37731 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0.15951 0.00000 11 7PX 0.00916 0.00458 0.00458 0.00000 12 7PY 0.00916 0.00458 0.00458 0.00000 13 7PZ 0.00447 0.00223 0.00223 0.00000 14 8D 0 0.02069 0.01034 0.01034 0.00000 15 8D+1 0.02271 0.01136 0.01136 0.00000 16 8D-1 0.02271 0.01136 0.01136 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.01223 -0.00611 -0.00611 0.00000 20 9D+1 0.02399 0.01200 0.01200 0.00000 21 9D-1 0.02399 0.01200 0.01200 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 S 1S 2.00011 1.00005 1.00005 0.00000 25 2S 2.00803 1.00401 1.00401 0.00000 26 3S 0.93403 0.46701 0.46701 0.00000 27 4S 0.89479 0.44740 0.44740 0.00000 28 5S -0.01752 -0.00876 -0.00876 0.00000 29 6PX 1.99607 0.99803 0.99803 0.00000 30 6PY 1.99607 0.99803 0.99803 0.00000 31 6PZ 1.99649 0.99824 0.99824 0.00000 32 7PX 0.75532 0.37766 0.37766 0.00000 33 7PY 0.75532 0.37766 0.37766 0.00000 34 7PZ 0.79435 0.39718 0.39718 0.00000 35 8PX 0.64326 0.32163 0.32163 0.00000 36 8PY 0.64326 0.32163 0.32163 0.00000 37 8PZ 0.18334 0.09167 0.09167 0.00000 38 9PX 0.01294 0.00647 0.00647 0.00000 39 9PY 0.01294 0.00647 0.00647 0.00000 40 9PZ -0.02062 -0.01031 -0.01031 0.00000 41 10D 0 0.03722 0.01861 0.01861 0.00000 42 10D+1 0.01964 0.00982 0.00982 0.00000 43 10D-1 0.01964 0.00982 0.00982 0.00000 44 10D+2 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 46 11D 0 -0.01815 -0.00908 -0.00908 0.00000 47 11D+1 0.00291 0.00146 0.00146 0.00000 48 11D-1 0.00291 0.00146 0.00146 0.00000 49 11D+2 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.988203 0.359434 2 S 0.359434 15.292929 Atomic-Atomic Spin Densities. 1 2 1 C 0.000000 0.000000 2 S 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.347637 0.000000 2 S 0.347637 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 -0.347637 0.000000 2 S 0.347637 0.000000 Electronic spatial extent (au): = 80.1118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.5278 Tot= 1.5278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7962 YY= -18.7962 ZZ= -20.3932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5323 YY= 0.5323 ZZ= -1.0647 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.5555 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7360 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.7360 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.3371 YYYY= -24.3371 ZZZZ= -96.6010 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.1124 XXZZ= -17.7772 YYZZ= -17.7772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.296771483090D+01 E-N=-1.100519924642D+03 KE= 4.352466853670D+02 Symmetry A1 KE= 3.588578467733D+02 Symmetry A2 KE= 3.876632325091D-52 Symmetry B1 KE= 3.819441929686D+01 Symmetry B2 KE= 3.819441929685D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -92.005932 121.178022 2 O -11.367315 16.046246 3 O -9.013255 18.698082 4 O -6.694212 17.581072 5 O -6.691986 17.589166 6 O -6.691986 17.589166 7 O -1.105683 2.184011 8 O -0.694804 2.139572 9 O -0.472573 1.601917 10 O -0.463635 1.508044 11 O -0.463635 1.508044 12 V 0.047390 0.927323 13 V 0.047390 0.927323 14 V 0.065350 0.160195 15 V 0.111132 0.224554 16 V 0.111132 0.224554 17 V 0.114370 0.289858 18 V 0.127921 0.217377 19 V 0.166296 0.563048 20 V 0.166296 0.563048 21 V 0.247258 0.552139 22 V 0.319477 1.157461 23 V 0.332610 0.547449 24 V 0.332610 0.547449 25 V 0.465860 0.743765 26 V 0.465860 0.743765 27 V 0.501697 0.818148 28 V 0.537593 0.629538 29 V 0.537593 0.629538 30 V 0.647940 1.052751 31 V 0.647940 1.052751 32 V 0.655436 1.579036 33 V 0.789737 2.681281 34 V 0.789737 2.681281 35 V 0.831365 2.160349 36 V 0.891914 2.891274 37 V 0.956657 2.147565 38 V 0.956657 2.147565 39 V 1.104448 1.914932 40 V 1.104448 1.914932 41 V 1.108129 2.058376 42 V 1.108129 2.058376 43 V 1.134561 2.561971 44 V 1.434298 3.054589 45 V 1.675573 2.245426 46 V 1.675573 2.245426 47 V 1.858971 2.640541 48 V 1.858971 2.640541 49 V 1.881526 3.376120 50 V 2.297987 3.753694 Total kinetic energy from orbitals= 4.352466853670D+02 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 S(33) 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 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 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 S(33) 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 Fri Apr 5 15:28:35 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1S1\LOOS\05-Apr-20 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin t\\G2\\0,1\C\S,1,1.54093216\\Version=ES64L-G09RevD.01\State=1-SG\HF=-4 35.3339209\MP2=-435.597916\MP3=-435.6076959\PUHF=-435.3339209\PMP2-0=- 435.597916\MP4SDQ=-435.6151647\CCSD=-435.6135377\CCSD(T)=-435.6298225\ RMSD=3.858e-09\PG=C*V [C*(C1S1)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 51.7 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:28:35 2019.