Entering Gaussian System, Link 0=g09 Input=F_vqz.inp Output=F_vqz.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41420.inp" -scrdir="/mnt/beegfs/tmpdir/42437/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41421. 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 1-Apr-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Apr 1 14:48:52 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 F 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= 19 AtmWgt= 18.9984033 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.6288670 AtZNuc= 9.0000000 Leave Link 101 at Mon Apr 1 14:48:52 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 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry F(2) Framework group OH[O(F)] 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 9 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.7453000000D+05 0.2873600224D-03 0.1117000000D+05 0.2212038553D-02 0.2543000000D+04 0.1171492028D-01 0.7210000000D+03 0.4706365356D-01 0.2359000000D+03 0.1588429298D+00 0.8560000000D+02 0.3885366083D+00 0.3355000000D+02 0.6570324899D+00 0.5915000000D+01 -0.5118788342D+00 Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1117000000D+05 -0.1141274556D-04 0.7210000000D+03 -0.5115026431D-03 0.2359000000D+03 -0.2370727647D-02 0.8560000000D+02 -0.2583561698D-01 0.3355000000D+02 -0.1101023293D+00 0.1393000000D+02 -0.4731854536D+00 0.5915000000D+01 -0.4549122484D+00 Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1843000000D+01 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.7124000000D+00 0.1000000000D+01 Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2637000000D+00 0.1000000000D+01 Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.8039000000D+02 0.3138418892D-01 0.1863000000D+02 0.2185767586D+00 0.5694000000D+01 0.8332559023D+00 Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1953000000D+01 0.1000000000D+01 Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.6702000000D+00 0.1000000000D+01 Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.2166000000D+00 0.1000000000D+01 Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.5014000000D+01 0.1000000000D+01 Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.1725000000D+01 0.1000000000D+01 Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.5860000000D+00 0.1000000000D+01 Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.3562000000D+01 0.1000000000D+01 Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.1148000000D+01 0.1000000000D+01 Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 0.2376000000D+01 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 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 14 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 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. 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions 5 alpha electrons 4 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 Mon Apr 1 14:48:53 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= 55 RedAO= T EigKep= 8.40D-02 NBF= 14 5 5 5 2 8 8 8 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 Leave Link 302 at Mon Apr 1 14:48:53 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 14:48:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 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= -99.2699523488487 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (A2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Leave Link 401 at Mon Apr 1 14:48:54 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=5758472. IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 LenX= 33204941 LenY= 33199600 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= 1540 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= -99.3949651347412 DIIS: error= 1.15D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -99.3949651347412 IErMin= 1 ErrMin= 1.15D-01 ErrMax= 1.15D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.923 Goal= None Shift= 0.000 GapD= 0.923 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.61D-03 MaxDP=4.01D-02 OVMax= 6.89D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4012868397607 Delta-E= -0.006321705020 Rises=F Damp=T DIIS: error= 5.70D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -99.4012868397607 IErMin= 2 ErrMin= 5.70D-02 ErrMax= 5.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.17D-01 IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 Coeff-Com: -0.911D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.392D+00 0.139D+01 Gap= 0.883 Goal= None Shift= 0.000 RMSDP=5.56D-04 MaxDP=1.15D-02 DE=-6.32D-03 OVMax= 4.55D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4079162706575 Delta-E= -0.006629430897 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -99.4079162706575 IErMin= 3 ErrMin= 1.13D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.04D-02 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: -0.344D+00 0.631D+00 0.712D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.305D+00 0.560D+00 0.745D+00 Gap= 0.897 Goal= None Shift= 0.000 RMSDP=3.75D-04 MaxDP=1.35D-02 DE=-6.63D-03 OVMax= 2.02D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4088407654314 Delta-E= -0.000924494774 Rises=F Damp=F DIIS: error= 3.74D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -99.4088407654314 IErMin= 4 ErrMin= 3.74D-03 ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: -0.983D-01 0.186D+00-0.265D-01 0.939D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.946D-01 0.179D+00-0.255D-01 0.941D+00 Gap= 0.897 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=3.81D-03 DE=-9.24D-04 OVMax= 6.40D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4089343233218 Delta-E= -0.000093557890 Rises=F Damp=F DIIS: error= 1.99D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -99.4089343233218 IErMin= 5 ErrMin= 1.99D-03 ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: -0.713D-01 0.133D+00 0.965D-01-0.339D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.699D-01 0.131D+00 0.946D-01-0.332D+00 0.118D+01 Gap= 0.897 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=6.30D-04 DE=-9.36D-05 OVMax= 1.52D-03 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4089448402056 Delta-E= -0.000010516884 Rises=F Damp=F DIIS: error= 9.40D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -99.4089448402056 IErMin= 6 ErrMin= 9.40D-04 ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.96D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03 Coeff-Com: -0.364D-03 0.158D-02-0.168D-01-0.277D+00 0.314D-01 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.361D-03 0.157D-02-0.166D-01-0.275D+00 0.311D-01 0.126D+01 Gap= 0.897 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=1.42D-03 DE=-1.05D-05 OVMax= 2.62D-03 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4089518004078 Delta-E= -0.000006960202 Rises=F Damp=F DIIS: error= 9.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -99.4089518004078 IErMin= 7 ErrMin= 9.41D-06 ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01 Coeff-Com: 0.105D+01 Coeff: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01 Coeff: 0.105D+01 Gap= 0.897 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=8.08D-06 DE=-6.96D-06 OVMax= 1.85D-05 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4089518008364 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -99.4089518008364 IErMin= 8 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02 Coeff-Com: -0.144D+00 0.114D+01 Coeff: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02 Coeff: -0.144D+00 0.114D+01 Gap= 0.897 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=1.36D-06 DE=-4.29D-10 OVMax= 2.17D-06 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4089518008499 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -99.4089518008499 IErMin= 9 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03 Coeff-Com: 0.227D-02-0.110D+00 0.111D+01 Coeff: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03 Coeff: 0.227D-02-0.110D+00 0.111D+01 Gap= 0.897 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=7.18D-07 DE=-1.36D-11 OVMax= 1.15D-06 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4089518008517 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -99.4089518008517 IErMin=10 ErrMin= 6.31D-08 ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04 Coeff-Com: 0.286D-03 0.699D-02-0.119D+00 0.111D+01 Coeff: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04 Coeff: 0.286D-03 0.699D-02-0.119D+00 0.111D+01 Gap= 0.897 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=9.28D-08 DE=-1.75D-12 OVMax= 1.60D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -99.4089518009 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 9.940947638360D+01 PE=-2.386675320785D+02 EE= 3.984910389408D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Apr 1 14:48:56 2019, MaxMem= 33554432 cpu: 1.2 (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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 8.03D-05 Largest core mixing into a valence orbital is 1.41D-05 Largest valence mixing into a core orbital is 9.69D-05 Largest core mixing into a valence orbital is 3.07D-05 Range of M.O.s used for correlation: 2 55 NBasis= 55 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 54 NOA= 4 NOB= 3 NVA= 50 NVB= 51 Singles contribution to E2= -0.3524356664D-02 Leave Link 801 at Mon Apr 1 14:48:57 2019, MaxMem= 33554432 cpu: 0.8 (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= 33220399 LASXX= 37381 LTotXX= 37381 LenRXX= 37381 LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760 NonZer= 591192 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2015933 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= 3 LenV= 33220399 LASXX= 28395 LTotXX= 28395 LenRXX= 402570 LTotAB= 26190 MaxLAS= 402570 LenRXY= 26190 NonZer= 443394 LenScr= 1310720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1739480 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5489949331D-02 E2= -0.3529935158D-01 alpha-beta T2 = 0.2513756717D-01 E2= -0.1710549374D+00 beta-beta T2 = 0.2742364231D-02 E2= -0.1678484032D-01 ANorm= 0.1016994194D+01 E2 = -0.2266634860D+00 EUMP2 = -0.99635615286841D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.99408951801D+02 E(PMP2)= -0.99635615287D+02 Leave Link 804 at Mon Apr 1 14:49:00 2019, MaxMem= 33554432 cpu: 2.8 (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=5706150. 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= 1540 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.12059962D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3635664D-02 conv= 1.00D-05. RLE energy= -0.2240833651 E3= -0.94571437D-02 EROMP3= -0.99645072431D+02 E4(SDQ)= -0.34707196D-03 ROMP4(SDQ)= -0.99645419503D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.22405269 E(Corr)= -99.633004488 NORM(A)= 0.10164766D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.3671065D-02 conv= 1.00D-05. RLE energy= -0.2257599371 DE(Corr)= -0.23335993 E(CORR)= -99.642311728 Delta=-9.31D-03 NORM(A)= 0.10167568D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.2192744D-02 conv= 1.00D-05. RLE energy= -0.2296472058 DE(Corr)= -0.23380783 E(CORR)= -99.642759628 Delta=-4.48D-04 NORM(A)= 0.10175901D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.8306551D-02 conv= 1.00D-05. RLE energy= -0.2402179579 DE(Corr)= -0.23472932 E(CORR)= -99.643681122 Delta=-9.21D-04 NORM(A)= 0.10205547D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.4455058D-02 conv= 1.00D-05. RLE energy= -0.2356264269 DE(Corr)= -0.23749511 E(CORR)= -99.646446910 Delta=-2.77D-03 NORM(A)= 0.10192010D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.5818524D-03 conv= 1.00D-05. RLE energy= -0.2365696681 DE(Corr)= -0.23632081 E(CORR)= -99.645272611 Delta= 1.17D-03 NORM(A)= 0.10194777D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.8179446D-04 conv= 1.00D-05. RLE energy= -0.2365676059 DE(Corr)= -0.23656848 E(CORR)= -99.645520278 Delta=-2.48D-04 NORM(A)= 0.10194768D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.1001957D-05 conv= 1.00D-05. RLE energy= -0.2365678945 DE(Corr)= -0.23656811 E(CORR)= -99.645519912 Delta= 3.65D-07 NORM(A)= 0.10194763D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3550395D-05 conv= 1.00D-05. RLE energy= -0.2365678244 DE(Corr)= -0.23656778 E(CORR)= -99.645519580 Delta= 3.33D-07 NORM(A)= 0.10194763D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.0908153D-06 conv= 1.00D-05. RLE energy= -0.2365678507 DE(Corr)= -0.23656781 E(CORR)= -99.645519613 Delta=-3.35D-08 NORM(A)= 0.10194763D+01 CI/CC converged in 10 iterations to DelEn=-3.35D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05 Largest amplitude= 3.43D-02 Time for triples= 134.36 seconds. T4(CCSD)= -0.47709365D-02 T5(CCSD)= 0.91116650D-04 CCSD(T)= -0.99650199433D+02 Discarding MO integrals. Leave Link 913 at Mon Apr 1 15:14:24 2019, MaxMem= 33554432 cpu: 139.4 (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) (?A) Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (A1G) (EG) (?B) (?B) (EG) (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (EG) (T2G) (T2G) (EG) (T2G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775 Alpha virt. eigenvalues -- 0.63252 0.66888 0.66888 0.73660 1.53249 Alpha virt. eigenvalues -- 1.54637 1.54637 1.58364 1.58364 3.13712 Alpha virt. eigenvalues -- 3.21501 3.21501 4.43771 4.44553 4.44553 Alpha virt. eigenvalues -- 4.46921 4.46921 4.50857 4.50857 4.59370 Alpha virt. eigenvalues -- 5.23888 5.26311 5.26311 5.33219 5.33219 Alpha virt. eigenvalues -- 11.83922 11.84544 11.84544 11.86410 11.86410 Alpha virt. eigenvalues -- 11.89514 11.89514 11.93850 11.93850 12.73113 Alpha virt. eigenvalues -- 12.81542 12.81542 15.07350 15.08562 15.08562 Alpha virt. eigenvalues -- 15.12204 15.12204 15.18263 15.18263 16.29311 Alpha virt. eigenvalues -- 16.31809 16.31809 16.39247 16.39247 52.40624 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O O Eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775 1 1 F 1S -0.32935 -0.07596 0.00000 0.00000 0.00000 2 2S 0.83455 0.32916 0.00000 0.00000 0.00000 3 3S 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0.00000 -0.13664 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 -0.10820 0.00000 0.00000 10 7PY -0.09520 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -0.10820 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 -0.74096 0.00000 0.00000 13 8PY -0.72552 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 -0.74096 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 1.27848 0.00000 0.00000 16 9PY 1.28757 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 1.27848 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 -0.00026 0.02593 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 0.00000 0.00000 0.00000 -0.00046 0.04491 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00383 -0.05409 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 0.00000 0.00000 0.00000 0.00663 -0.09369 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 -0.00818 0.52750 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 0.00000 0.00000 0.00000 -0.01417 0.91365 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00076 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00031 0.00000 0.00000 35 13F-1 0.00091 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00099 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 0.00121 0.00000 0.00000 39 13F-3 0.00117 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00009 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00003 0.00000 0.00000 42 14F-1 0.00009 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00011 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 0.00014 0.00000 0.00000 46 14F-3 0.00011 0.00000 0.00000 0.00000 0.00000 47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00095 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00141 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00187 55 15G-4 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 -- 1.54637 1.54637 1.58364 1.58364 3.13712 1 1 F 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 -0.20998 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -1.17393 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 1.78025 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.72834 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.04560 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.05265 0.00000 20 10D-1 0.00000 0.05207 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 -0.02632 0.00000 0.00000 22 10D-2 0.05207 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.09479 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 -0.10945 0.00000 25 11D-1 0.00000 -0.10870 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.05473 0.00000 0.00000 27 11D-2 -0.10870 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.91424 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 1.05568 0.00000 30 12D-1 0.00000 1.05534 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 -0.52784 0.00000 0.00000 32 12D-2 1.05534 0.00000 0.00000 0.00000 0.00000 33 13F 0 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15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14F-3 0.00003 47 15G 0 0.00000 0.00000 48 15G+1 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15G-2 0.00000 52 15G+3 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 0.44136 0.22068 0.22068 0.00000 2 2S 1.51822 0.75911 0.75911 0.00000 3 3S 0.46052 0.23026 0.23026 0.00000 4 4S 1.11159 0.55580 0.55580 0.00000 5 5S 0.46828 0.23414 0.23414 0.00000 6 6PX 0.22947 0.11473 0.11473 0.00000 7 6PY 0.12060 0.12060 0.00000 0.12060 8 6PZ 0.22947 0.11473 0.11473 0.00000 9 7PX 0.62573 0.31287 0.31287 0.00000 10 7PY 0.33139 0.33139 0.00000 0.33139 11 7PZ 0.62573 0.31287 0.31287 0.00000 12 8PX 0.80844 0.40422 0.40422 0.00000 13 8PY 0.41348 0.41348 0.00000 0.41348 14 8PZ 0.80844 0.40422 0.40422 0.00000 15 9PX 0.33634 0.16817 0.16817 0.00000 16 9PY 0.13445 0.13445 0.00000 0.13445 17 9PZ 0.33634 0.16817 0.16817 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 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 0.00002 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 0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 39 13F-3 0.00001 0.00001 0.00000 0.00001 40 14F 0 0.00001 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00002 0.00002 0.00000 0.00002 43 14F+2 0.00001 0.00001 0.00001 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00002 0.00001 0.00001 0.00000 46 14F-3 0.00004 0.00004 0.00000 0.00004 47 15G 0 0.00000 0.00000 0.00000 0.00000 48 15G+1 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 F 9.000000 Atomic-Atomic Spin Densities. 1 1 F 1.000000 Mulliken charges and spin densities: 1 2 1 F 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.000000 1.000000 Electronic spatial extent (au): = 10.2009 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= -4.8720 YY= -3.9765 ZZ= -4.8720 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2985 YY= 0.5971 ZZ= -0.2985 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= -2.9484 YYYY= -2.0351 ZZZZ= -2.9484 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.8306 XXZZ= -0.9828 YYZZ= -0.8306 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.386675317929D+02 KE= 9.940947638360D+01 Symmetry AG KE= 8.270675852479D+01 Symmetry B1G KE= 3.486146789424D-37 Symmetry B2G KE= 1.183885668861D-53 Symmetry B3G KE= 3.486146789424D-37 Symmetry AU KE= 1.654388779394D-36 Symmetry B1U KE= 6.614406908269D+00 Symmetry B2U KE= 3.473904042270D+00 Symmetry B3U KE= 6.614406908269D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -26.404014 37.261132 2 (A1G)--O -1.662357 4.092247 3 O -0.832856 3.307203 4 O -0.727753 3.307203 5 O -0.727753 3.473904 6 V 0.632522 1.490215 7 V 0.668879 1.628586 8 V 0.668879 1.628586 9 (T2G)--V 0.736605 2.074393 10 (T2G)--V 1.532492 1.981107 11 (T2G)--V 1.546370 1.980918 12 (T2G)--V 1.546370 1.980918 13 (T2G)--V 1.583644 1.980930 14 (T2G)--V 1.583644 1.980930 15 V 3.137117 6.546557 16 V 3.215006 6.598347 17 V 3.215006 6.598347 18 V 4.437708 4.999206 19 V 4.445531 4.999666 20 V 4.445531 4.999666 21 V 4.469206 4.999498 22 (A2U)--V 4.469206 4.999498 23 V 4.508571 4.999181 24 V 4.508571 4.999181 25 (A1G)--V 4.593696 11.661820 26 (EG)--V 5.238879 7.141447 27 V 5.263107 7.141957 28 V 5.263107 7.141957 29 (EG)--V 5.332193 7.142879 30 V 5.332193 7.142879 31 (T2G)--V 11.839220 13.067761 32 V 11.845444 13.067802 33 V 11.845444 13.067802 34 V 11.864101 13.067901 35 (T2G)--V 11.864101 13.067901 36 V 11.895144 13.068000 37 V 11.895144 13.068000 38 V 11.938499 13.068000 39 (T2G)--V 11.938499 13.068000 40 V 12.731126 25.241773 41 V 12.815420 25.217624 42 V 12.815420 25.217624 43 V 15.073503 18.088615 44 V 15.085621 18.088843 45 V 15.085621 18.088843 46 V 15.122043 18.088880 47 (A2U)--V 15.122043 18.088880 48 V 15.182634 18.089196 49 V 15.182634 18.089196 50 (EG)--V 16.293106 22.214079 51 (T2G)--V 16.318090 22.213950 52 (T2G)--V 16.318090 22.213950 53 (EG)--V 16.392472 22.212917 54 (T2G)--V 16.392472 22.212917 55 (A1G)--V 52.406235 129.704708 Total kinetic energy from orbitals= 1.028833804259D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -3.125879 6.251758 -3.125879 -------------------------------------------------------- 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 -3.1259 -1569.897 -560.178 -523.661 1.0000 0.0000 0.0000 1 F(19) Bbb -3.1259 -1569.897 -560.178 -523.661 0.0000 0.0000 1.0000 Bcc 6.2518 3139.793 1120.356 1047.322 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Apr 1 15:14:24 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-pVQZ\F1(2)\LOOS\01-Apr-2019\0 \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R evD.01\HF=-99.4089518\MP2=-99.6356153\MP3=-99.6450724\PUHF=-99.4089518 \PMP2-0=-99.6356153\MP4SDQ=-99.6454195\CCSD=-99.6455196\CCSD(T)=-99.65 01994\RMSD=2.763e-09\PG=OH [O(F1)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 2 minutes 25.5 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 15:14:25 2019.