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/41714/Gau-1743.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) 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 Wed Mar 27 11:20:22 2019, MaxMem= 0 cpu: 0.1 (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 Wed Mar 27 11:20:23 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 Wed Mar 27 11:20:23 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: 3 primitive shells out of 26 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 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 0.7610000000D+00 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 52 primitive gaussians, 35 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 Wed Mar 27 11:20:23 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= 30 RedAO= T EigKep= 1.48D-01 NBF= 8 2 2 2 1 5 5 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 Leave Link 302 at Wed Mar 27 11:20:23 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 11:20:23 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -37.5342146338201 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Leave Link 401 at Wed Mar 27 11:20:24 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=2086352. IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 LenX= 33498006 LenY= 33496340 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= 465 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= -37.6768043277214 DIIS: error= 6.18D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -37.6768043277214 IErMin= 1 ErrMin= 6.18D-02 ErrMax= 6.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-02 BMatP= 3.81D-02 IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.146 Goal= None Shift= 0.000 GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.35D-03 MaxDP=6.72D-02 OVMax= 6.79D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6811413315681 Delta-E= -0.004337003847 Rises=F Damp=T DIIS: error= 3.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -37.6811413315681 IErMin= 2 ErrMin= 3.05D-02 ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-03 BMatP= 3.81D-02 IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01 Coeff-Com: -0.834D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.579D+00 0.158D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=1.24D-02 DE=-4.34D-03 OVMax= 4.57D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6853371777748 Delta-E= -0.004195846207 Rises=F Damp=F DIIS: error= 8.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -37.6853371777748 IErMin= 3 ErrMin= 8.14D-03 ErrMax= 8.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-04 BMatP= 9.38D-03 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.14D-02 Coeff-Com: -0.417D+00 0.774D+00 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.383D+00 0.711D+00 0.672D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=1.94D-02 DE=-4.20D-03 OVMax= 2.05D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6865341350638 Delta-E= -0.001196957289 Rises=F Damp=F DIIS: error= 2.65D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -37.6865341350638 IErMin= 4 ErrMin= 2.65D-03 ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 9.66D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 Coeff-Com: -0.275D+00 0.516D+00 0.263D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.267D+00 0.503D+00 0.256D+00 0.509D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=2.86D-03 DE=-1.20D-03 OVMax= 2.96D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6866106939352 Delta-E= -0.000076558871 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -37.6866106939352 IErMin= 5 ErrMin= 2.07D-03 ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: -0.122D+00 0.226D+00 0.152D+00-0.186D+01 0.260D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.119D+00 0.221D+00 0.149D+00-0.182D+01 0.257D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=4.55D-03 DE=-7.66D-05 OVMax= 5.09D-03 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6866902992310 Delta-E= -0.000079605296 Rises=F Damp=F DIIS: error= 8.73D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -37.6866902992310 IErMin= 6 ErrMin= 8.73D-04 ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 6.13D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 Coeff-Com: -0.690D-02 0.138D-01-0.171D-02-0.320D+00-0.155D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.684D-02 0.137D-01-0.170D-02-0.318D+00-0.154D+00 0.147D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=3.25D-03 DE=-7.96D-05 OVMax= 3.57D-03 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6867079928274 Delta-E= -0.000017693596 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -37.6867079928274 IErMin= 7 ErrMin= 4.99D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00 Coeff-Com: 0.125D+01 Coeff: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00 Coeff: 0.125D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.10D-04 DE=-1.77D-05 OVMax= 2.32D-04 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6867080507413 Delta-E= -0.000000057914 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -37.6867080507413 IErMin= 8 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01 Coeff-Com: -0.262D-01 0.101D+01 Coeff: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01 Coeff: -0.262D-01 0.101D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=1.57D-05 DE=-5.79D-08 OVMax= 1.74D-05 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6867080509973 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -37.6867080509973 IErMin= 9 ErrMin= 6.40D-07 ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02 Coeff-Com: -0.689D-02-0.938D-01 0.110D+01 Coeff: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02 Coeff: -0.689D-02-0.938D-01 0.110D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.30D-06 DE=-2.56D-10 OVMax= 2.53D-06 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6867080510065 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -37.6867080510065 IErMin=10 ErrMin= 5.06D-08 ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 5.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05 Coeff-Com: 0.423D-03 0.525D-02-0.897D-01 0.108D+01 Coeff: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05 Coeff: 0.423D-03 0.525D-02-0.897D-01 0.108D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.01D-07 DE=-9.25D-12 OVMax= 2.21D-07 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6867080510066 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.21D-10 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -37.6867080510066 IErMin=11 ErrMin= 5.21D-10 ErrMax= 5.21D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-18 BMatP= 3.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05 Coeff-Com: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01 Coeff: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05 Coeff: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.13D-10 MaxDP=1.94D-09 DE=-8.53D-14 OVMax= 2.14D-09 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -37.6867080510 A.U. after 11 cycles NFock= 11 Conv=0.11D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.768683394428D+01 PE=-8.813488767961D+01 EE= 1.276134568432D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 11:20:24 2019, MaxMem= 33554432 cpu: 0.6 (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 ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.06D-04 Largest core mixing into a valence orbital is 4.33D-05 Largest valence mixing into a core orbital is 2.87D-04 Largest core mixing into a valence orbital is 1.24D-04 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 4 NBE= 2 NFC= 1 NFV= 0 NROrb= 29 NOA= 3 NOB= 1 NVA= 26 NVB= 28 Singles contribution to E2= -0.3186524614D-02 Leave Link 801 at Wed Mar 27 11:20:25 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 3 LenV= 33320025 LASXX= 4198 LTotXX= 4198 LenRXX= 4198 LTotAB= 4887 MaxLAS= 54810 LenRXY= 54810 NonZer= 62118 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 779904 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (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= 1 LenV= 33320025 LASXX= 1504 LTotXX= 1504 LenRXX= 18270 LTotAB= 1408 MaxLAS= 18270 LenRXY= 1408 NonZer= 20706 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 740574 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.4272851153D-02 E2= -0.1288984154D-01 alpha-beta T2 = 0.2147207027D-01 E2= -0.5557464975D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1013731487D+01 E2 = -0.7165101591D-01 EUMP2 = -0.37758359066914D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.37686708051D+02 E(PMP2)= -0.37758359067D+02 Leave Link 804 at Wed Mar 27 11:20:26 2019, MaxMem= 33554432 cpu: 0.9 (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=2054083. 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= 465 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= 10 NAB= 3 NAA= 3 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. MP4(R+Q)= 0.16996186D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0270624D-02 conv= 1.00D-05. RLE energy= -0.0700660678 E3= -0.15397222D-01 EROMP3= -0.37773756289D+02 E4(SDQ)= -0.34101619D-02 ROMP4(SDQ)= -0.37777166450D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.70027901E-01 E(Corr)= -37.756735952 NORM(A)= 0.10129984D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 9.9598854D-02 conv= 1.00D-05. RLE energy= -0.0713833853 DE(Corr)= -0.85036576E-01 E(CORR)= -37.771744627 Delta=-1.50D-02 NORM(A)= 0.10136034D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 9.3824902D-02 conv= 1.00D-05. RLE energy= -0.0936155078 DE(Corr)= -0.85400585E-01 E(CORR)= -37.772108636 Delta=-3.64D-04 NORM(A)= 0.10281618D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.0680290D-02 conv= 1.00D-05. RLE energy= -0.0954576344 DE(Corr)= -0.92200075E-01 E(CORR)= -37.778908126 Delta=-6.80D-03 NORM(A)= 0.10301426D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.7114245D-02 conv= 1.00D-05. RLE energy= -0.0928579739 DE(Corr)= -0.92919367E-01 E(CORR)= -37.779627418 Delta=-7.19D-04 NORM(A)= 0.10279890D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 4.7125768D-03 conv= 1.00D-05. RLE energy= -0.0918490378 DE(Corr)= -0.92152715E-01 E(CORR)= -37.778860766 Delta= 7.67D-04 NORM(A)= 0.10271685D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 5.1904051D-05 conv= 1.00D-05. RLE energy= -0.0918531272 DE(Corr)= -0.91850122E-01 E(CORR)= -37.778558173 Delta= 3.03D-04 NORM(A)= 0.10271734D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.8233553D-05 conv= 1.00D-05. RLE energy= -0.0918506778 DE(Corr)= -0.91851541E-01 E(CORR)= -37.778559592 Delta=-1.42D-06 NORM(A)= 0.10271712D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 3.8235530D-06 conv= 1.00D-05. RLE energy= -0.0918506415 DE(Corr)= -0.91850669E-01 E(CORR)= -37.778558720 Delta= 8.72D-07 NORM(A)= 0.10271711D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 8.8372127D-07 conv= 1.00D-05. RLE energy= -0.0918506609 DE(Corr)= -0.91850648E-01 E(CORR)= -37.778558699 Delta= 2.14D-08 NORM(A)= 0.10271711D+01 CI/CC converged in 10 iterations to DelEn= 2.14D-08 Conv= 1.00D-07 ErrA1= 8.84D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 2 2 5 3 -0.110922D+00 Largest amplitude= 1.11D-01 Time for triples= 2.98 seconds. T4(CCSD)= -0.20985700D-02 T5(CCSD)= -0.15019220D-04 CCSD(T)= -0.37780672288D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:20:42 2019, MaxMem= 33554432 cpu: 6.1 (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) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G) (T2G) (EG) (T2G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.34648 -0.82017 -0.43262 -0.43262 Alpha virt. eigenvalues -- 0.02814 0.42486 0.42486 0.48693 0.49734 Alpha virt. eigenvalues -- 0.82051 0.82051 0.83620 0.83620 0.84184 Alpha virt. eigenvalues -- 2.25763 2.25763 2.29358 2.93169 2.93392 Alpha virt. eigenvalues -- 2.93392 2.94062 2.94062 2.95190 2.95190 Alpha virt. eigenvalues -- 3.23291 3.23291 3.23874 3.23874 3.24079 Alpha virt. eigenvalues -- 4.12582 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O V Eigenvalues -- -11.34648 -0.82017 -0.43262 -0.43262 0.02814 1 1 C 1S 0.97992 -0.20867 0.00000 0.00000 0.00000 2 2S -0.00880 0.55800 0.00000 0.00000 0.00000 3 3S 0.03927 0.14043 0.00000 0.00000 0.00000 4 4S 0.00209 0.39535 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.35586 0.00000 6 5PY 0.00000 0.00000 0.35586 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.25390 8 6PX 0.00000 0.00000 0.00000 0.50101 0.00000 9 6PY 0.00000 0.00000 0.50101 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.30225 11 7PX 0.00000 0.00000 0.00000 0.34341 0.00000 12 7PY 0.00000 0.00000 0.34341 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.64423 14 8D 0 -0.00027 -0.00052 0.00000 0.00000 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 0.00000 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 -0.00022 -0.00373 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00365 25 10F+1 0.00000 0.00000 0.00000 0.00005 0.00000 26 10F-1 0.00000 0.00000 0.00005 0.00000 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 6 7 8 9 10 V V V (T2G)--V (T2G)--V Eigenvalues -- 0.42486 0.42486 0.48693 0.49734 0.82051 1 1 C 1S 0.00000 0.00000 0.00000 0.03310 0.00118 2 2S 0.00000 0.00000 0.00000 -1.40249 0.03898 3 3S 0.00000 0.00000 0.00000 -0.23903 0.00080 4 4S 0.00000 0.00000 0.00000 1.68620 -0.03808 5 5PX 0.00000 -0.20962 0.00000 0.00000 0.00000 6 5PY -0.20962 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.26612 0.00000 0.00000 8 6PX 0.00000 -0.84045 0.00000 0.00000 0.00000 9 6PY -0.84045 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.97604 0.00000 0.00000 11 7PX 0.00000 1.25405 0.00000 0.00000 0.00000 12 7PY 1.25405 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 1.13384 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 -0.00474 -0.03554 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.02443 1.01819 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00367 0.00000 0.00000 25 10F+1 0.00000 -0.00188 0.00000 0.00000 0.00000 26 10F-1 -0.00188 0.00000 0.00000 0.00000 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 11 12 13 14 15 (T2G)--V (T2G)--V (T2G)--V (T2G)--V V Eigenvalues -- 0.82051 0.83620 0.83620 0.84184 2.25763 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 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -1.27160 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 1.46987 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.60203 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 -0.03380 0.00000 0.00000 0.00000 16 8D-1 -0.03380 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.02838 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.02838 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 1.01756 0.00000 0.00000 0.00000 21 9D-1 1.01756 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 1.01479 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 1.01479 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 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 0.01237 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 16 17 18 19 20 V V V V V Eigenvalues -- 2.25763 2.29358 2.93169 2.93392 2.93392 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 5PX -1.27160 0.00000 0.00000 0.00000 0.01533 6 5PY 0.00000 0.00000 0.00000 0.01533 0.00000 7 5PZ 0.00000 -1.28538 0.01695 0.00000 0.00000 8 6PX 1.46987 0.00000 0.00000 0.00000 -0.01980 9 6PY 0.00000 0.00000 0.00000 -0.01980 0.00000 10 6PZ 0.00000 1.44000 -0.02581 0.00000 0.00000 11 7PX -0.60203 0.00000 0.00000 0.00000 0.00980 12 7PY 0.00000 0.00000 0.00000 0.00980 0.00000 13 7PZ 0.00000 -0.59360 0.01052 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 0.01467 0.99988 0.00000 0.00000 25 10F+1 0.01237 0.00000 0.00000 0.00000 0.99992 26 10F-1 0.00000 0.00000 0.00000 0.99992 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 21 22 23 24 25 V (A2U)--V V V (EG)--V Eigenvalues -- 2.94062 2.94062 2.95190 2.95190 3.23291 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00044 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00389 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00114 4 4S 0.00000 0.00000 0.00000 0.00000 0.00566 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 1.18008 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.59712 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 27 10F+2 1.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 1.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 1.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 1.00000 0.00000 26 27 28 29 30 (T2G)--V (T2G)--V (EG)--V (T2G)--V (A1G)--V Eigenvalues -- 3.23291 3.23874 3.23874 3.24079 4.12582 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 1.16624 2 2S 0.00000 0.00000 0.00000 0.00000 2.84805 3 3S 0.00000 0.00000 0.00000 0.00000 -2.45065 4 4S 0.00000 0.00000 0.00000 0.00000 -1.22047 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00013 15 8D+1 0.00000 1.18014 0.00000 0.00000 0.00000 16 8D-1 1.18014 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 1.18028 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 1.18028 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00199 20 9D+1 0.00000 -0.59871 0.00000 0.00000 0.00000 21 9D-1 -0.59871 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.60338 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -0.60338 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.00378 2 2S -0.12506 0.31144 3 3S 0.00918 0.07802 0.02126 4 4S -0.08045 0.22059 0.05560 0.15631 5 5PX 0.00000 0.00000 0.00000 0.00000 0.12664 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.17829 9 6PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 6 7 8 9 10 6 5PY 0.12664 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 0.25102 9 6PY 0.10904 0.00000 0.00000 0.25102 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.11605 0.00000 0.00000 12 7PY 0.02712 0.00000 0.00000 0.11605 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 11 12 13 14 15 11 7PX 0.11793 12 7PY 0.00000 0.11793 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00003 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 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 0.00000 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 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00000 28 10F-2 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 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96747 0.98373 0.98373 0.00000 2 2S 1.08474 0.54237 0.54237 0.00000 3 3S 0.23098 0.11549 0.11549 0.00000 4 4S 0.71679 0.35839 0.35839 0.00000 5 5PX 0.26280 0.26280 0.00000 0.26280 6 5PY 0.26280 0.26280 0.00000 0.26280 7 5PZ 0.00000 0.00000 0.00000 0.00000 8 6PX 0.47610 0.47610 0.00000 0.47610 9 6PY 0.47610 0.47610 0.00000 0.47610 10 6PZ 0.00000 0.00000 0.00000 0.00000 11 7PX 0.26110 0.26110 0.00000 0.26110 12 7PY 0.26110 0.26110 0.00000 0.26110 13 7PZ 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 0.00003 0.00001 0.00001 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 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 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): = 13.7234 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= -6.8313 YY= -6.8313 ZZ= -4.7958 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6785 YY= -0.6785 ZZ= 1.3570 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= -8.6331 YYYY= -8.6331 ZZZZ= -4.6404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8777 XXZZ= -2.2122 YYZZ= -2.2122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.813488767378D+01 KE= 3.768683394428D+01 Symmetry AG KE= 3.518094271348D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.300309935458D-37 Symmetry B3G KE= 2.300309935459D-37 Symmetry AU KE= 6.727363697507D-41 Symmetry B1U KE= 4.697793811431D-33 Symmetry B2U KE= 1.252945615403D+00 Symmetry B3U KE= 1.252945615403D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.346482 16.057544 2 (A1G)--O -0.820173 1.532928 3 O -0.432622 1.252946 4 O -0.432622 1.252946 5 V 0.028138 0.776147 6 V 0.424859 0.932205 7 V 0.424859 0.932205 8 V 0.486928 1.300088 9 (T2G)--V 0.497341 1.357583 10 (T2G)--V 0.820513 1.092976 11 (T2G)--V 0.820513 1.093710 12 (T2G)--V 0.836200 1.093710 13 (T2G)--V 0.836200 1.096437 14 (T2G)--V 0.841844 1.096437 15 V 2.257626 5.046083 16 V 2.257626 5.046083 17 V 2.293585 5.155093 18 V 2.931695 3.424601 19 V 2.933915 3.424695 20 V 2.933915 3.424695 21 V 2.940620 3.424500 22 (A2U)--V 2.940620 3.424500 23 V 2.951899 3.424500 24 V 2.951899 3.424500 25 (EG)--V 3.232905 4.450860 26 (T2G)--V 3.232905 4.450001 27 (T2G)--V 3.238738 4.450001 28 (EG)--V 3.238738 4.447274 29 (T2G)--V 3.240791 4.447274 30 (A1G)--V 4.125821 13.223109 Total kinetic energy from orbitals= 4.019272517509D+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 0.662782 0.662782 -1.325564 -------------------------------------------------------- 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 -1.3256 -177.878 -63.471 -59.334 0.0000 0.0000 1.0000 1 C(13) Bbb 0.6628 88.939 31.736 29.667 1.0000 0.0000 0.0000 Bcc 0.6628 88.939 31.736 29.667 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 11:20:42 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\C1(3)\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R evD.01\HF=-37.6867081\MP2=-37.7583591\MP3=-37.7737563\PUHF=-37.6867081 \PMP2-0=-37.7583591\MP4SDQ=-37.7771665\CCSD=-37.7785587\CCSD(T)=-37.78 06723\RMSD=1.134e-10\PG=OH [O(C1)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:20:42 2019.