Entering Gaussian System, Link 0=g09 Input=CO.inp Output=CO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190277.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190278. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Tue Mar 26 19:15:16 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 RCO Variables: RCO 1.13091 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= 16 12 AtmWgt= 15.9949146 12.0000000 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 Leave Link 101 at Tue Mar 26 19:15:17 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 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.130911 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] 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 8 0 0.000000 0.000000 0.484676 2 6 0 0.000000 0.000000 -0.646235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 Leave Link 202 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 52 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.915905497096 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.915905497096 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.915905497096 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.915905497096 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.915905497096 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.915905497096 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.915905497096 0.1428000000D+01 0.1000000000D+01 Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.221207329462 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.221207329462 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.221207329462 0.9059000000D+00 0.1000000000D+01 Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.221207329462 0.1285000000D+00 0.1000000000D+01 Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.221207329462 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.221207329462 0.3827000000D+00 0.1000000000D+01 Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.221207329462 0.1209000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.221207329462 0.1097000000D+01 0.1000000000D+01 Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.221207329462 0.3180000000D+00 0.1000000000D+01 Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.221207329462 0.7610000000D+00 0.1000000000D+01 There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.4602086532 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 Tue Mar 26 19:15:17 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. NBasis= 60 RedAO= T EigKep= 6.49D-03 NBF= 26 6 14 14 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 Leave Link 302 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -112.754709936672 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Mar 26 19:15:18 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=3678715. IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 LenX= 32648561 LenY= 32643220 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -112.739304708566 DIIS: error= 3.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.739304708566 IErMin= 1 ErrMin= 3.80D-02 ErrMax= 3.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-01 BMatP= 1.53D-01 IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 GapD= 0.727 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.11D-03 MaxDP=2.73D-02 OVMax= 5.82D-02 Cycle 2 Pass 1 IDiag 1: E= -112.772969087133 Delta-E= -0.033664378567 Rises=F Damp=F DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -112.772969087133 IErMin= 2 ErrMin= 1.57D-02 ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.53D-01 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 Coeff-Com: 0.979D-01 0.902D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.826D-01 0.917D+00 Gap= 0.683 Goal= None Shift= 0.000 RMSDP=1.00D-03 MaxDP=1.43D-02 DE=-3.37D-02 OVMax= 4.17D-02 Cycle 3 Pass 1 IDiag 1: E= -112.776738619348 Delta-E= -0.003769532215 Rises=F Damp=F DIIS: error= 9.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -112.776738619348 IErMin= 3 ErrMin= 9.87D-03 ErrMax= 9.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-03 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02 Coeff-Com: -0.307D-01 0.394D+00 0.637D+00 Coeff-En: 0.000D+00 0.277D+00 0.723D+00 Coeff: -0.277D-01 0.383D+00 0.645D+00 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=5.08D-04 MaxDP=1.19D-02 DE=-3.77D-03 OVMax= 1.72D-02 Cycle 4 Pass 1 IDiag 1: E= -112.779979036066 Delta-E= -0.003240416719 Rises=F Damp=F DIIS: error= 8.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -112.779979036066 IErMin= 4 ErrMin= 8.60D-04 ErrMax= 8.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 5.22D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.60D-03 Coeff-Com: -0.354D-02 0.129D-01 0.700D-01 0.921D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.351D-02 0.128D-01 0.694D-01 0.921D+00 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=1.75D-03 DE=-3.24D-03 OVMax= 2.26D-03 Cycle 5 Pass 1 IDiag 1: E= -112.780011331958 Delta-E= -0.000032295892 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -112.780011331958 IErMin= 5 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 2.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.262D-02-0.294D-01-0.673D-01-0.115D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D-02-0.293D-01-0.671D-01-0.114D+00 0.121D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=5.16D-05 MaxDP=1.78D-03 DE=-3.23D-05 OVMax= 1.01D-03 Cycle 6 Pass 1 IDiag 1: E= -112.780014824202 Delta-E= -0.000003492244 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -112.780014824202 IErMin= 6 ErrMin= 5.31D-05 ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.444D-02 0.827D-02 0.169D-01-0.257D+00 0.123D+01 Coeff: -0.315D-03 0.444D-02 0.827D-02 0.169D-01-0.257D+00 0.123D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=6.63D-06 MaxDP=1.93D-04 DE=-3.49D-06 OVMax= 1.40D-04 Cycle 7 Pass 1 IDiag 1: E= -112.780014930618 Delta-E= -0.000000106417 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -112.780014930618 IErMin= 7 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 7.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.245D-03-0.688D-03 0.139D-03 0.323D-01-0.423D+00 Coeff-Com: 0.139D+01 Coeff: 0.179D-04-0.245D-03-0.688D-03 0.139D-03 0.323D-01-0.423D+00 Coeff: 0.139D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.83D-05 DE=-1.06D-07 OVMax= 3.30D-05 Cycle 8 Pass 1 IDiag 1: E= -112.780014937637 Delta-E= -0.000000007019 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -112.780014937637 IErMin= 8 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-11 BMatP= 4.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D-05-0.144D-03-0.297D-03-0.553D-03 0.459D-02 0.445D-01 Coeff-Com: -0.285D+00 0.124D+01 Coeff: 0.963D-05-0.144D-03-0.297D-03-0.553D-03 0.459D-02 0.445D-01 Coeff: -0.285D+00 0.124D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=5.64D-06 DE=-7.02D-09 OVMax= 3.94D-06 Cycle 9 Pass 1 IDiag 1: E= -112.780014937724 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 9.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -112.780014937724 IErMin= 9 ErrMin= 9.03D-08 ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 6.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05 0.222D-04 0.547D-04 0.887D-04-0.126D-02 0.202D-03 Coeff-Com: 0.200D-01-0.176D+00 0.116D+01 Coeff: -0.144D-05 0.222D-04 0.547D-04 0.887D-04-0.126D-02 0.202D-03 Coeff: 0.200D-01-0.176D+00 0.116D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=6.60D-07 DE=-8.72D-11 OVMax= 3.17D-07 Cycle 10 Pass 1 IDiag 1: E= -112.780014937725 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -112.780014937725 IErMin=10 ErrMin= 1.40D-08 ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-15 BMatP= 4.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-06-0.209D-05-0.573D-05-0.416D-05 0.144D-03-0.464D-03 Coeff-Com: -0.180D-03 0.115D-01-0.148D+00 0.114D+01 Coeff: 0.144D-06-0.209D-05-0.573D-05-0.416D-05 0.144D-03-0.464D-03 Coeff: -0.180D-03 0.115D-01-0.148D+00 0.114D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=2.53D-09 MaxDP=6.99D-08 DE=-5.40D-13 OVMax= 3.04D-08 SCF Done: E(ROHF) = -112.780014938 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.125983088480D+02 PE=-3.107204037997D+02 EE= 6.288187136083D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 19:15:19 2019, MaxMem= 33554432 cpu: 0.5 (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= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.24D-04 Largest core mixing into a valence orbital is 4.16D-05 Largest valence mixing into a core orbital is 2.24D-04 Largest core mixing into a valence orbital is 4.16D-05 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 Singles contribution to E2= -0.1016717189D-15 Leave Link 801 at Tue Mar 26 19:15:19 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= 5 LenV= 33264682 LASXX= 116060 LTotXX= 116060 LenRXX= 116060 LTotAB= 124767 MaxLAS= 720650 LenRXY= 720650 NonZer= 769370 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2409574 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 5 LenV= 33264682 LASXX= 116060 LTotXX= 116060 LenRXX= 720650 LTotAB= 103811 MaxLAS= 720650 LenRXY= 103811 NonZer= 769370 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2397325 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.1324793501D-01 E2= -0.4514436890D-01 alpha-beta T2 = 0.7629370294D-01 E2= -0.2652262011D+00 beta-beta T2 = 0.1324793501D-01 E2= -0.4514436890D-01 ANorm= 0.1050137883D+01 E2 = -0.3555149389D+00 EUMP2 = -0.11313552987667D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11278001494D+03 E(PMP2)= -0.11313552988D+03 Leave Link 804 at Tue Mar 26 19:15:21 2019, MaxMem= 33554432 cpu: 1.2 (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=3622503. 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= 1830 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.36959786D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.6966717D-02 conv= 1.00D-05. RLE energy= -0.3481074060 E3= 0.38691825D-02 EROMP3= -0.11313166069D+03 E4(SDQ)= -0.95159224D-02 ROMP4(SDQ)= -0.11314117662D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.34794978 E(Corr)= -113.12796472 NORM(A)= 0.10474188D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.5492403D-01 conv= 1.00D-05. RLE energy= -0.3472524962 DE(Corr)= -0.34361351 E(CORR)= -113.12362845 Delta= 4.34D-03 NORM(A)= 0.10471755D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.8031750D-01 conv= 1.00D-05. RLE energy= -0.3521645243 DE(Corr)= -0.34651336 E(CORR)= -113.12652830 Delta=-2.90D-03 NORM(A)= 0.10498257D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0051429D-01 conv= 1.00D-05. RLE energy= -0.3607370671 DE(Corr)= -0.34982500 E(CORR)= -113.12983994 Delta=-3.31D-03 NORM(A)= 0.10616080D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.5183778D-02 conv= 1.00D-05. RLE energy= -0.3583689468 DE(Corr)= -0.36236749 E(CORR)= -113.14238243 Delta=-1.25D-02 NORM(A)= 0.10573342D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 8.7231418D-03 conv= 1.00D-05. RLE energy= -0.3585289604 DE(Corr)= -0.35814949 E(CORR)= -113.13816443 Delta= 4.22D-03 NORM(A)= 0.10577565D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.0683937D-04 conv= 1.00D-05. RLE energy= -0.3585214915 DE(Corr)= -0.35852375 E(CORR)= -113.13853869 Delta=-3.74D-04 NORM(A)= 0.10577668D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.6877078D-04 conv= 1.00D-05. RLE energy= -0.3585244217 DE(Corr)= -0.35852631 E(CORR)= -113.13854125 Delta=-2.56D-06 NORM(A)= 0.10577653D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.2344867D-05 conv= 1.00D-05. RLE energy= -0.3585230332 DE(Corr)= -0.35852202 E(CORR)= -113.13853696 Delta= 4.28D-06 NORM(A)= 0.10577658D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0031193D-05 conv= 1.00D-05. RLE energy= -0.3585229697 DE(Corr)= -0.35852301 E(CORR)= -113.13853795 Delta=-9.91D-07 NORM(A)= 0.10577658D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.8467053D-06 conv= 1.00D-05. RLE energy= -0.3585229595 DE(Corr)= -0.35852288 E(CORR)= -113.13853781 Delta= 1.38D-07 NORM(A)= 0.10577660D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.9719091D-06 conv= 1.00D-05. RLE energy= -0.3585229716 DE(Corr)= -0.35852297 E(CORR)= -113.13853791 Delta=-9.37D-08 NORM(A)= 0.10577660D+01 CI/CC converged in 12 iterations to DelEn=-9.37D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05 Largest amplitude= 6.71D-02 Time for triples= 67.35 seconds. T4(CCSD)= -0.18466650D-01 T5(CCSD)= 0.14760063D-02 CCSD(T)= -0.11315552855D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 19:24:51 2019, MaxMem= 33554432 cpu: 73.5 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.66598 -11.36082 -1.51943 -0.80336 -0.63784 Alpha occ. eigenvalues -- -0.63784 -0.55391 Alpha virt. eigenvalues -- 0.13761 0.13761 0.27669 0.43748 0.45259 Alpha virt. eigenvalues -- 0.45259 0.71966 0.81754 0.81754 0.81779 Alpha virt. eigenvalues -- 0.81779 0.82864 1.06429 1.06429 1.35197 Alpha virt. eigenvalues -- 1.58938 1.77391 1.77391 2.19028 2.19028 Alpha virt. eigenvalues -- 2.21233 2.29947 2.29947 2.78506 2.91417 Alpha virt. eigenvalues -- 2.91417 3.12514 3.12514 3.25123 3.25123 Alpha virt. eigenvalues -- 3.30158 3.30158 3.44368 3.61936 3.61936 Alpha virt. eigenvalues -- 3.74532 4.50284 4.50284 4.89083 5.51847 Alpha virt. eigenvalues -- 5.51847 5.92538 5.92538 6.60862 6.71904 Alpha virt. eigenvalues -- 6.71904 6.74523 6.74523 7.22701 7.22701 Alpha virt. eigenvalues -- 7.24939 7.51705 12.86572 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.66598 -11.36082 -1.51943 -0.80336 -0.63784 1 1 O 1S 0.97681 -0.00068 -0.19260 -0.10034 0.00000 2 2S -0.00866 0.00040 0.45452 0.27268 0.00000 3 3S 0.04345 0.00038 0.12432 0.08047 0.00000 4 4S 0.00301 0.00148 0.17791 0.30399 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.30707 7 5PZ -0.00167 -0.00059 -0.09261 0.28427 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.39540 10 6PZ 0.00137 -0.00010 -0.10139 0.33982 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.25202 13 7PZ -0.00032 -0.00079 -0.00275 0.17554 0.00000 14 8D 0 0.00029 0.00012 0.00961 -0.01065 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 -0.01124 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 -0.00040 -0.00047 0.01553 -0.02104 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 -0.03086 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 10F 0 0.00007 0.00005 -0.00476 0.00448 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00636 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 C 1S 0.00011 0.97911 -0.10911 0.12363 0.00000 32 2S 0.00105 -0.00834 0.21490 -0.30688 0.00000 33 3S 0.00021 0.04055 0.05208 -0.07866 0.00000 34 4S -0.00089 0.00115 0.04087 -0.07553 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.15747 37 5PZ 0.00047 0.00290 0.11872 -0.07029 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 0.20158 40 6PZ 0.00108 -0.00113 0.12130 -0.06175 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 0.08156 43 7PZ -0.00062 -0.00031 0.01284 0.02649 0.00000 44 8D 0 0.00030 0.00124 0.02666 -0.01439 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.02825 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00030 -0.00039 0.02637 -0.00640 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.04166 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 -0.00009 0.00028 0.00964 -0.00553 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.01012 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.63784 -0.55391 0.13761 0.13761 0.27669 1 1 O 1S 0.00000 0.01427 0.00000 0.00000 -0.07415 2 2S 0.00000 -0.03222 0.00000 0.00000 0.12476 3 3S 0.00000 -0.01011 0.00000 0.00000 0.04433 4 4S 0.00000 -0.01572 0.00000 0.00000 2.94587 5 5PX 0.30707 0.00000 -0.19461 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.19461 0.00000 7 5PZ 0.00000 0.14784 0.00000 0.00000 0.02131 8 6PX 0.39540 0.00000 -0.22790 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.22790 0.00000 10 6PZ 0.00000 0.17816 0.00000 0.00000 -0.20160 11 7PX 0.25202 0.00000 -0.51137 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.51137 0.00000 13 7PZ 0.00000 0.11797 0.00000 0.00000 -0.84798 14 8D 0 0.00000 -0.00624 0.00000 0.00000 0.00089 15 8D+1 -0.01124 0.00000 -0.00761 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.00761 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 -0.01415 0.00000 0.00000 0.11830 20 9D+1 -0.03086 0.00000 -0.00014 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 -0.00014 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 10F 0 0.00000 0.00320 0.00000 0.00000 -0.01306 25 10F+1 0.00636 0.00000 0.00050 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00050 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 C 1S 0.00000 -0.12302 0.00000 0.00000 -0.02939 32 2S 0.00000 0.36184 0.00000 0.00000 -0.12319 33 3S 0.00000 0.08681 0.00000 0.00000 0.00471 34 4S 0.00000 0.45918 0.00000 0.00000 -2.52035 35 5PX 0.15747 0.00000 0.22581 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.22581 0.00000 37 5PZ 0.00000 -0.25174 0.00000 0.00000 -0.00959 38 6PX 0.20158 0.00000 0.29891 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.29891 0.00000 40 6PZ 0.00000 -0.28705 0.00000 0.00000 -0.61210 41 7PX 0.08156 0.00000 0.81445 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.81445 0.00000 43 7PZ 0.00000 -0.10699 0.00000 0.00000 -1.90078 44 8D 0 0.00000 -0.02014 0.00000 0.00000 -0.00321 45 8D+1 0.02825 0.00000 -0.01543 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 -0.01543 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 -0.01394 0.00000 0.00000 -0.36831 50 9D+1 0.04166 0.00000 0.00915 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00915 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 -0.00322 0.00000 0.00000 -0.04861 55 10F+1 0.01012 0.00000 -0.00131 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 -0.00131 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.43748 0.45259 0.45259 0.71966 0.81754 1 1 O 1S -0.00949 0.00000 0.00000 0.03751 0.00000 2 2S -0.05613 0.00000 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0.00000 4 4S 0.47993 0.23997 0.23997 0.00000 5 5PX 0.38797 0.19398 0.19398 0.00000 6 5PY 0.38797 0.19398 0.19398 0.00000 7 5PZ 0.46199 0.23100 0.23100 0.00000 8 6PX 0.68754 0.34377 0.34377 0.00000 9 6PY 0.68754 0.34377 0.34377 0.00000 10 6PZ 0.72981 0.36490 0.36490 0.00000 11 7PX 0.39013 0.19507 0.19507 0.00000 12 7PY 0.39013 0.19507 0.19507 0.00000 13 7PZ 0.21464 0.10732 0.10732 0.00000 14 8D 0 0.00293 0.00146 0.00146 0.00000 15 8D+1 0.00143 0.00072 0.00072 0.00000 16 8D-1 0.00143 0.00072 0.00072 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 0.00845 0.00422 0.00422 0.00000 20 9D+1 0.01201 0.00600 0.00600 0.00000 21 9D-1 0.01201 0.00600 0.00600 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 10F 0 0.00093 0.00047 0.00047 0.00000 25 10F+1 0.00083 0.00042 0.00042 0.00000 26 10F-1 0.00083 0.00042 0.00042 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 C 1S 1.96635 0.98318 0.98318 0.00000 32 2S 0.96566 0.48283 0.48283 0.00000 33 3S 0.21075 0.10538 0.10538 0.00000 34 4S 0.68797 0.34398 0.34398 0.00000 35 5PX 0.12487 0.06244 0.06244 0.00000 36 5PY 0.12487 0.06244 0.06244 0.00000 37 5PZ 0.39114 0.19557 0.19557 0.00000 38 6PX 0.25187 0.12594 0.12594 0.00000 39 6PY 0.25187 0.12594 0.12594 0.00000 40 6PZ 0.51297 0.25648 0.25648 0.00000 41 7PX 0.08806 0.04403 0.04403 0.00000 42 7PY 0.08806 0.04403 0.04403 0.00000 43 7PZ 0.10700 0.05350 0.05350 0.00000 44 8D 0 0.01880 0.00940 0.00940 0.00000 45 8D+1 0.01231 0.00616 0.00616 0.00000 46 8D-1 0.01231 0.00616 0.00616 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.01646 0.00823 0.00823 0.00000 50 9D+1 0.03744 0.01872 0.01872 0.00000 51 9D-1 0.03744 0.01872 0.01872 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00342 0.00171 0.00171 0.00000 55 10F+1 0.00553 0.00277 0.00277 0.00000 56 10F-1 0.00553 0.00277 0.00277 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.381639 0.697668 2 C 0.697668 5.223025 Atomic-Atomic Spin Densities. 1 2 1 O 0.000000 0.000000 2 C 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.079307 0.000000 2 C 0.079307 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.079307 0.000000 2 C 0.079307 0.000000 Electronic spatial extent (au): = 39.8551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2587 Tot= 0.2587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1651 YY= -10.1651 ZZ= -12.2142 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6830 YY= 0.6830 ZZ= -1.3661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2196 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0487 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.8227 YYYY= -8.8227 ZZZZ= -36.5853 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9409 XXZZ= -6.9021 YYZZ= -6.9021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.246020865323D+01 E-N=-3.107204036340D+02 KE= 1.125983088480D+02 Symmetry A1 KE= 1.046617731329D+02 Symmetry A2 KE=-4.420289171323D-51 Symmetry B1 KE= 3.968267857522D+00 Symmetry B2 KE= 3.968267857522D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.665977 29.193804 2 O -11.360824 16.032755 3 O -1.519434 2.885159 4 O -0.803363 2.647461 5 O -0.637836 1.984134 6 O -0.637836 1.984134 7 O -0.553906 1.571707 8 V 0.137609 1.301176 9 V 0.137609 1.301176 10 V 0.276686 0.639214 11 V 0.437480 1.081566 12 V 0.452589 1.216602 13 V 0.452589 1.216602 14 V 0.719664 1.399867 15 V 0.817539 1.788853 16 V 0.817539 1.788853 17 V 0.817793 1.106215 18 V 0.817793 1.106215 19 V 0.828642 2.420061 20 V 1.064289 1.596311 21 V 1.064289 1.596311 22 V 1.351972 2.876722 23 V 1.589378 3.793052 24 V 1.773908 2.345309 25 V 1.773908 2.345309 26 V 2.190277 3.369150 27 V 2.190277 3.369150 28 V 2.212331 3.999617 29 V 2.299470 4.617190 30 V 2.299470 4.617190 31 V 2.785059 4.697162 32 V 2.914171 3.421577 33 V 2.914171 3.421577 34 V 3.125140 3.843654 35 V 3.125140 3.843654 36 V 3.251231 4.284406 37 V 3.251231 4.284406 38 V 3.301581 4.332780 39 V 3.301581 4.332780 40 V 3.443679 5.625529 41 V 3.619355 6.139858 42 V 3.619355 6.139858 43 V 3.745318 6.922968 44 V 4.502842 8.005104 45 V 4.502842 8.005104 46 V 4.890828 8.925779 47 V 5.518469 6.466674 48 V 5.518469 6.466674 49 V 5.925381 7.033130 50 V 5.925381 7.033130 51 V 6.608617 10.994454 52 V 6.719038 8.876508 53 V 6.719038 8.876508 54 V 6.745231 9.305112 55 V 6.745231 9.305112 56 V 7.227007 9.252543 57 V 7.227007 9.252543 58 V 7.249392 17.554576 59 V 7.517052 11.718591 60 V 12.865725 32.525335 Total kinetic energy from orbitals= 1.125983088480D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 C(13) 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 O(17) 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 19:24:51 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1O1\LOOS\26-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versio n=ES64L-G09RevD.01\State=1-SG\HF=-112.7800149\MP2=-113.1355299\MP3=-11 3.1316607\PUHF=-112.7800149\PMP2-0=-113.1355299\MP4SDQ=-113.1411766\CC SD=-113.1385379\CCSD(T)=-113.1555286\RMSD=2.529e-09\PG=C*V [C*(C1O1)]\ \@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 1 minutes 16.5 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 19:24:52 2019.