Entering Gaussian System, Link 0=g09 Input=C.inp Output=C.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34054.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34055. 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-pVTZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=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 14:13:51 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C NAtoms= 1 NQM= 1 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 IAtWgt= 12 AtmWgt= 12.0000000 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 6.0000000 Leave Link 101 at Fri Apr 5 14:13:52 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 --------------------------------------------------------------------- Stoichiometry C(3) Framework group OH[O(C)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Apr 5 14:13:52 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 30 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 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 C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.4402000000D-01 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.3569000000D-01 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.1000000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.2680000000D+00 0.1000000000D+01 There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 46 basis functions, 72 primitive gaussians, 55 cartesian basis functions 4 alpha electrons 2 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 14:13:52 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= 46 RedAO= T EigKep= 8.43D-02 NBF= 11 3 3 3 2 8 8 8 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 Leave Link 302 at Fri Apr 5 14:13:52 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 14:13:52 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.57D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 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= -37.5353383727864 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Fri Apr 5 14:13:52 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=2573764. IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 LenX= 33365414 LenY= 33361948 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -37.6753440367335 DIIS: error= 5.62D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -37.6753440367335 IErMin= 1 ErrMin= 5.62D-02 ErrMax= 5.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02 IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.141 Goal= None Shift= 0.000 GapD= 0.141 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.08D-03 MaxDP=6.02D-02 OVMax= 1.20D-01 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6789524102946 Delta-E= -0.003608373561 Rises=F Damp=T DIIS: error= 2.81D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -37.6789524102946 IErMin= 2 ErrMin= 2.81D-02 ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 3.98D-02 IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 Coeff-Com: -0.598D+00 0.160D+01 Coeff-En: 0.251D+00 0.749D+00 Coeff: -0.359D+00 0.136D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.17D-03 MaxDP=8.61D-02 DE=-3.61D-03 OVMax= 1.98D-01 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6694379589739 Delta-E= 0.009514451321 Rises=F Damp=F DIIS: error= 2.59D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -37.6789524102946 IErMin= 3 ErrMin= 2.59D-02 ErrMax= 2.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-03 BMatP= 1.02D-02 IDIUse=3 WtCom= 7.41D-01 WtEn= 2.59D-01 Coeff-Com: -0.525D+00 0.100D+01 0.522D+00 Coeff-En: 0.000D+00 0.688D+00 0.312D+00 Coeff: -0.389D+00 0.921D+00 0.468D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.82D-03 MaxDP=5.86D-02 DE= 9.51D-03 OVMax= 1.05D-01 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6852626739761 Delta-E= -0.015824715002 Rises=F Damp=F DIIS: error= 7.71D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -37.6852626739761 IErMin= 4 ErrMin= 7.71D-03 ErrMax= 7.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 7.40D-03 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.71D-02 Coeff-Com: -0.315D+00 0.598D+00 0.159D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.291D+00 0.552D+00 0.147D+00 0.592D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.87D-04 MaxDP=1.02D-02 DE=-1.58D-02 OVMax= 1.97D-02 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6863203394665 Delta-E= -0.001057665490 Rises=F Damp=F DIIS: error= 4.57D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -37.6863203394665 IErMin= 5 ErrMin= 4.57D-03 ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 6.27D-04 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02 Coeff-Com: -0.131D+00 0.254D+00 0.127D+00-0.941D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D+00 0.242D+00 0.121D+00-0.898D+00 0.166D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=5.92D-03 DE=-1.06D-03 OVMax= 1.31D-02 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6867120384864 Delta-E= -0.000391699020 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -37.6867120384864 IErMin= 6 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 2.05D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: 0.796D-01-0.146D+00-0.934D-01 0.250D+00-0.154D+01 0.245D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.778D-01-0.143D+00-0.913D-01 0.245D+00-0.151D+01 0.242D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.64D-04 MaxDP=1.21D-02 DE=-3.92D-04 OVMax= 2.27D-02 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6867647961385 Delta-E= -0.000052757652 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -37.6867647961385 IErMin= 7 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 4.74D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: 0.748D-02-0.146D-01-0.473D-02 0.137D+00-0.415D+00 0.738D+00 Coeff-Com: 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.419D+00 Coeff-En: 0.581D+00 Coeff: 0.737D-02-0.144D-01-0.466D-02 0.134D+00-0.408D+00 0.733D+00 Coeff: 0.553D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=5.15D-03 DE=-5.28D-05 OVMax= 9.21D-03 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6868364011467 Delta-E= -0.000071605008 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -37.6868364011467 IErMin= 8 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.259D-03-0.674D-03 0.115D-02 0.751D-02 0.148D-01 0.153D-03 Coeff-Com: 0.330D-01 0.944D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.258D-03-0.673D-03 0.115D-02 0.751D-02 0.148D-01 0.153D-03 Coeff: 0.329D-01 0.944D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=3.55D-04 DE=-7.16D-05 OVMax= 6.94D-04 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6868367453718 Delta-E= -0.000000344225 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -37.6868367453718 IErMin= 9 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.204D-03-0.216D-04 0.312D-02-0.117D-01 0.138D-01 Coeff-Com: 0.309D-01-0.414D+00 0.138D+01 Coeff: -0.109D-03 0.204D-03-0.216D-04 0.312D-02-0.117D-01 0.138D-01 Coeff: 0.309D-01-0.414D+00 0.138D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=1.61D-05 DE=-3.44D-07 OVMax= 1.55D-05 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6868367458602 Delta-E= -0.000000000488 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -37.6868367458602 IErMin=10 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-05-0.164D-04 0.212D-04-0.468D-03 0.180D-02-0.240D-02 Coeff-Com: -0.410D-02 0.722D-01-0.260D+00 0.119D+01 Coeff: 0.849D-05-0.164D-04 0.212D-04-0.468D-03 0.180D-02-0.240D-02 Coeff: -0.410D-02 0.722D-01-0.260D+00 0.119D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=6.97D-06 DE=-4.88D-10 OVMax= 1.30D-05 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6868367459737 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -37.6868367459737 IErMin=11 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 4.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-05-0.251D-05-0.112D-05 0.139D-05 0.361D-04 0.157D-04 Coeff-Com: -0.108D-03 0.154D-02-0.487D-02-0.352D-01 0.104D+01 Coeff: 0.127D-05-0.251D-05-0.112D-05 0.139D-05 0.361D-04 0.157D-04 Coeff: -0.108D-03 0.154D-02-0.487D-02-0.352D-01 0.104D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.73D-07 DE=-1.14D-10 OVMax= 5.63D-07 Cycle 12 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6868367459741 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -37.6868367459741 IErMin=12 ErrMin= 2.23D-08 ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-15 BMatP= 1.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-07-0.157D-06 0.744D-07 0.175D-05-0.758D-05 0.862D-05 Coeff-Com: 0.110D-04-0.120D-03 0.301D-03 0.453D-02-0.139D+00 0.113D+01 Coeff: 0.797D-07-0.157D-06 0.744D-07 0.175D-05-0.758D-05 0.862D-05 Coeff: 0.110D-04-0.120D-03 0.301D-03 0.453D-02-0.139D+00 0.113D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=6.65D-08 DE=-3.77D-13 OVMax= 1.26D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -37.6868367460 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.767784489090D+01 PE=-8.811921278440D+01 EE= 1.275453114753D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Apr 5 14:13:54 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 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 = 1.0000 = 2.0000 S= 1.0000 Range of M.O.s used for correlation: 1 46 NBasis= 46 NAE= 4 NBE= 2 NFC= 0 NFV= 0 NROrb= 46 NOA= 4 NOB= 2 NVA= 42 NVB= 44 Singles contribution to E2= -0.3295654210D-02 Leave Link 801 at Fri Apr 5 14:13:54 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= 2 MOrb= 4 LenV= 33294309 LASXX= 23241 LTotXX= 23241 LenRXX= 23241 LTotAB= 25697 MaxLAS= 283360 LenRXY= 283360 NonZer= 310408 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1224105 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 2 LenV= 33294309 LASXX= 12201 LTotXX= 12201 LenRXX= 141680 LTotAB= 11100 MaxLAS= 141680 LenRXY= 11100 NonZer= 155204 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 873676 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.4504884969D-02 E2= -0.1417211140D-01 alpha-beta T2 = 0.2224182022D-01 E2= -0.6418223633D-01 beta-beta T2 = 0.1700825763D-04 E2= -0.2489759950D-03 ANorm= 0.1014314437D+01 E2 = -0.8189897793D-01 EUMP2 = -0.37768735723909D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.37686836746D+02 E(PMP2)= -0.37768735724D+02 Leave Link 804 at Fri Apr 5 14:13:56 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. 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= 1081 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.17114986D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1364054D-02 conv= 1.00D-05. RLE energy= -0.0801744878 E3= -0.15386983D-01 EROMP3= -0.37784122707D+02 E4(SDQ)= -0.32005423D-02 ROMP4(SDQ)= -0.37787323249D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.80135200E-01 E(Corr)= -37.766971946 NORM(A)= 0.10134975D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.0188343D-01 conv= 1.00D-05. RLE energy= -0.0817878471 DE(Corr)= -0.95125240E-01 E(CORR)= -37.781961986 Delta=-1.50D-02 NORM(A)= 0.10142366D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 9.4659456D-02 conv= 1.00D-05. RLE energy= -0.1159941242 DE(Corr)= -0.95560637E-01 E(CORR)= -37.782397383 Delta=-4.35D-04 NORM(A)= 0.10396600D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.9561815D-02 conv= 1.00D-05. RLE energy= -0.1034380059 DE(Corr)= -0.10563117 E(CORR)= -37.792467913 Delta=-1.01D-02 NORM(A)= 0.10289283D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.2749750D-03 conv= 1.00D-05. RLE energy= -0.1011868267 DE(Corr)= -0.10225982 E(CORR)= -37.789096570 Delta= 3.37D-03 NORM(A)= 0.10271771D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.9948518D-03 conv= 1.00D-05. RLE energy= -0.1018131008 DE(Corr)= -0.10162348 E(CORR)= -37.788460229 Delta= 6.36D-04 NORM(A)= 0.10276872D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.0981070D-04 conv= 1.00D-05. RLE energy= -0.1018051022 DE(Corr)= -0.10180981 E(CORR)= -37.788646554 Delta=-1.86D-04 NORM(A)= 0.10276779D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.8694497D-05 conv= 1.00D-05. RLE energy= -0.1018079040 DE(Corr)= -0.10180644 E(CORR)= -37.788643186 Delta= 3.37D-06 NORM(A)= 0.10276809D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 7.5738531D-06 conv= 1.00D-05. RLE energy= -0.1018073818 DE(Corr)= -0.10180751 E(CORR)= -37.788644258 Delta=-1.07D-06 NORM(A)= 0.10276805D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.7728248D-06 conv= 1.00D-05. RLE energy= -0.1018073655 DE(Corr)= -0.10180737 E(CORR)= -37.788644120 Delta= 1.37D-07 NORM(A)= 0.10276805D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.6350386D-07 conv= 1.00D-05. RLE energy= -0.1018073592 DE(Corr)= -0.10180736 E(CORR)= -37.788644109 Delta= 1.11D-08 NORM(A)= 0.10276804D+01 CI/CC converged in 11 iterations to DelEn= 1.11D-08 Conv= 1.00D-07 ErrA1= 5.64D-07 Conv= 1.00D-05 Largest amplitude= 7.07D-02 Time for triples= 25.89 seconds. T4(CCSD)= -0.23888031D-02 T5(CCSD)= -0.15648466D-04 CCSD(T)= -0.37791048561D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 14:17:28 2019, MaxMem= 33554432 cpu: 29.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (?A) (?A) Virtual (?A) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.34826 -0.82105 -0.43325 -0.43325 Alpha virt. eigenvalues -- 0.01204 0.09447 0.09662 0.09662 0.12200 Alpha virt. eigenvalues -- 0.30299 0.30311 0.30311 0.30397 0.30397 Alpha virt. eigenvalues -- 0.53094 0.53094 0.58143 0.72700 1.01965 Alpha virt. eigenvalues -- 1.01965 1.03151 1.03151 1.03586 1.07901 Alpha virt. eigenvalues -- 1.08066 1.08066 1.08566 1.08566 1.09410 Alpha virt. eigenvalues -- 1.09410 2.33738 2.33738 2.36992 3.37939 Alpha virt. eigenvalues -- 3.37939 3.38270 3.38270 3.38392 3.43094 Alpha virt. eigenvalues -- 3.43369 3.43369 3.44194 3.44194 3.45578 Alpha virt. eigenvalues -- 3.45578 4.62755 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O V Eigenvalues -- -11.34826 -0.82105 -0.43325 -0.43325 0.01204 1 1 C 1S 0.97976 -0.20834 0.00000 0.00000 0.00000 2 2S -0.00957 0.56041 0.00000 0.00000 0.00000 3 3S 0.03947 0.14047 0.00000 0.00000 0.00000 4 4S 0.00342 0.38853 0.00000 0.00000 0.00000 5 5S -0.00096 0.00608 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.19191 7 6PY 0.00000 0.00000 0.00000 0.35521 0.00000 8 6PZ 0.00000 0.00000 0.35521 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.29384 10 7PY 0.00000 0.00000 0.00000 0.50348 0.00000 11 7PZ 0.00000 0.00000 0.50348 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.28099 13 8PY 0.00000 0.00000 0.00000 0.33383 0.00000 14 8PZ 0.00000 0.00000 0.33383 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.55272 16 9PY 0.00000 0.00000 0.00000 0.01496 0.00000 17 9PZ 0.00000 0.00000 0.01496 0.00000 0.00000 18 10D 0 0.00013 0.00041 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 -0.00023 -0.00070 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00012 0.00112 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 -0.00021 -0.00194 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00002 0.00175 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00003 -0.00303 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 -0.00003 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00082 35 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 36 13F+2 0.00000 0.00000 0.00004 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00106 39 13F-3 0.00000 0.00000 0.00000 0.00005 0.00000 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00333 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00429 46 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.09447 0.09662 0.09662 0.12200 0.30299 1 1 C 1S 0.07584 0.00000 0.00000 0.00000 -0.00323 2 2S -0.03424 0.00000 0.00000 0.00000 -0.01240 3 3S -0.04036 0.00000 0.00000 0.00000 0.00005 4 4S -1.07195 0.00000 0.00000 0.00000 0.05418 5 5S 1.64549 0.00000 0.00000 0.00000 -0.05160 6 6PX 0.00000 0.00000 0.00000 -0.20097 0.00000 7 6PY 0.00000 0.00000 -0.08659 0.00000 0.00000 8 6PZ 0.00000 -0.08659 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -0.18865 0.00000 10 7PY 0.00000 0.00000 -0.03571 0.00000 0.00000 11 7PZ 0.00000 -0.03571 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.77404 0.00000 13 8PY 0.00000 0.00000 -0.46168 0.00000 0.00000 14 8PZ 0.00000 -0.46168 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 1.12000 0.00000 16 9PY 0.00000 0.00000 1.22246 0.00000 0.00000 17 9PZ 0.00000 1.22246 0.00000 0.00000 0.00000 18 10D 0 -0.00036 0.00000 0.00000 0.00000 -0.01857 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00063 0.00000 0.00000 0.00000 0.03216 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00246 0.00000 0.00000 0.00000 0.06069 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 -0.00426 0.00000 0.00000 0.00000 -0.10512 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.01364 0.00000 0.00000 0.00000 -0.53053 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.02362 0.00000 0.00000 0.00000 0.91890 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00064 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00130 0.00000 35 13F-1 0.00000 0.00000 0.00026 0.00000 0.00000 36 13F+2 0.00000 -0.00083 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 -0.00168 0.00000 39 13F-3 0.00000 0.00000 -0.00102 0.00000 0.00000 40 14F 0 0.00000 -0.00076 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00144 0.00000 42 14F-1 0.00000 0.00000 -0.00031 0.00000 0.00000 43 14F+2 0.00000 0.00098 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 -0.00186 0.00000 46 14F-3 0.00000 0.00000 0.00120 0.00000 0.00000 11 12 13 14 15 (T2G)--V (T2G)--V (T2G)--V V V Eigenvalues -- 0.30311 0.30311 0.30397 0.30397 0.53094 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.22180 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.90503 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 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13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00001 27 11D-2 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00001 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12D+2 0.00002 32 12D-2 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 13F+2 0.00000 37 13F-2 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14F+1 0.00000 42 14F-1 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 14F-3 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96714 0.98357 0.98357 0.00000 2 2S 1.08903 0.54452 0.54452 0.00000 3 3S 0.23126 0.11563 0.11563 0.00000 4 4S 0.70502 0.35251 0.35251 0.00000 5 5S 0.00749 0.00374 0.00374 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 7 6PY 0.26217 0.26217 0.00000 0.26217 8 6PZ 0.26217 0.26217 0.00000 0.26217 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.47799 0.47799 0.00000 0.47799 11 7PZ 0.47799 0.47799 0.00000 0.47799 12 8PX 0.00000 0.00000 0.00000 0.00000 13 8PY 0.25434 0.25434 0.00000 0.25434 14 8PZ 0.25434 0.25434 0.00000 0.25434 15 9PX 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00550 0.00550 0.00000 0.00550 17 9PZ 0.00550 0.00550 0.00000 0.00550 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00001 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00002 0.00001 0.00001 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00001 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00003 0.00001 0.00001 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 C 6.000000 Atomic-Atomic Spin Densities. 1 1 C 2.000000 Mulliken charges and spin densities: 1 2 1 C 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 13.8273 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= -4.8134 YY= -6.8924 ZZ= -6.8924 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3861 YY= -0.6930 ZZ= -0.6930 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= -4.7309 YYYY= -9.0319 ZZZZ= -9.0319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2936 XXZZ= -2.2936 YYZZ= -3.0106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.811921258762D+01 KE= 3.767784489090D+01 Symmetry AG KE= 3.517645382431D+01 Symmetry B1G KE= 2.415675288089D-37 Symmetry B2G KE= 2.415675288089D-37 Symmetry B3G KE=-6.741293428437D-54 Symmetry AU KE= 8.170524173948D-41 Symmetry B1U KE= 1.250695533295D+00 Symmetry B2U KE= 1.250695533295D+00 Symmetry B3U KE= 4.689357398091D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.348262 16.055695 2 (A1G)--O -0.821051 1.532532 3 O -0.433249 1.250696 4 O -0.433249 1.250696 5 V 0.012043 0.492884 6 V 0.094474 0.234066 7 V 0.096621 0.149585 8 V 0.096621 0.149585 9 V 0.121997 0.514951 10 V 0.302987 0.335325 11 (T2G)--V 0.303109 0.335638 12 (T2G)--V 0.303109 0.335638 13 (T2G)--V 0.303971 0.336495 14 V 0.303971 0.336495 15 V 0.530942 1.053132 16 V 0.530942 1.053132 17 V 0.581427 1.342247 18 V 0.726997 1.674903 19 V 1.019646 1.310292 20 (T2G)--V 1.019646 1.310835 21 (T2G)--V 1.031508 1.310835 22 V 1.031508 1.313022 23 (T2G)--V 1.035859 1.313022 24 V 1.079011 1.153640 25 V 1.080659 1.153715 26 V 1.080659 1.153715 27 (A2U)--V 1.085659 1.153733 28 V 1.085659 1.153733 29 V 1.094105 1.153688 30 V 1.094105 1.153688 31 V 2.337378 5.107983 32 V 2.337378 5.107983 33 V 2.369924 5.211485 34 (EG)--V 3.379388 4.584273 35 (T2G)--V 3.379388 4.583315 36 (T2G)--V 3.382697 4.583315 37 (EG)--V 3.382697 4.580271 38 (T2G)--V 3.383921 4.580271 39 V 3.430945 3.952590 40 V 3.433686 3.952688 41 V 3.433686 3.952688 42 V 3.441940 3.952722 43 (A2U)--V 3.441940 3.952722 44 V 3.455782 3.952767 45 V 3.455782 3.952767 46 (A1G)--V 4.627553 14.343738 Total kinetic energy from orbitals= 4.017923595749D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.322941 0.661471 0.661471 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -1.3229 -177.526 -63.346 -59.216 1.0000 0.0000 0.0000 1 C(13) Bbb 0.6615 88.763 31.673 29.608 0.0000 0.0000 1.0000 Bcc 0.6615 88.763 31.673 29.608 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 14:17:29 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\C1(3)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri nt\\G2\\0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6868367\MP2=-37.7687357 \MP3=-37.7841227\PUHF=-37.6868367\PMP2-0=-37.7687357\MP4SDQ=-37.787323 2\CCSD=-37.7886441\CCSD(T)=-37.7910486\RMSD=3.100e-09\PG=OH [O(C1)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 31.7 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 14:17:29 2019.