Entering Gaussian System, Link 0=g09 Input=F2.inp Output=F2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104000.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104001. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 FF Variables: FF 1.38793 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 19 19 AtmWgt= 18.9984033 18.9984033 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.6288670 2.6288670 AtZNuc= 9.0000000 9.0000000 Leave Link 101 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 1.2 (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 2 9 0 0.000000 0.000000 1.387925 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.693963 2 9 0 0.000000 0.000000 -0.693963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 Leave Link 202 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 0.1471000000D+05 0.7229535153D-03 0.2207000000D+04 0.5569055564D-02 0.5028000000D+03 0.2834429748D-01 0.1426000000D+03 0.1067956983D+00 0.4647000000D+02 0.2878097307D+00 0.1670000000D+02 0.4517054881D+00 0.6356000000D+01 0.2668829077D+00 Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773 0.1471000000D+05 0.9329717475D-05 0.5028000000D+03 0.3153039638D-03 0.1426000000D+03 -0.3125687006D-02 0.4647000000D+02 -0.1184270573D-01 0.1670000000D+02 -0.1257376908D+00 0.6356000000D+01 -0.9650219096D-01 0.1316000000D+01 0.1094036315D+01 Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773 0.3897000000D+00 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773 0.9863000000D-01 0.1000000000D+01 Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773 0.3471000000D+00 0.1000000000D+01 Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773 0.8502000000D-01 0.1000000000D+01 Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773 0.1640000000D+01 0.1000000000D+01 Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773 0.4640000000D+00 0.1000000000D+01 Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.311399203773 0.1471000000D+05 0.7229535153D-03 0.2207000000D+04 0.5569055564D-02 0.5028000000D+03 0.2834429748D-01 0.1426000000D+03 0.1067956983D+00 0.4647000000D+02 0.2878097307D+00 0.1670000000D+02 0.4517054881D+00 0.6356000000D+01 0.2668829077D+00 Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.311399203773 0.1471000000D+05 0.9329717475D-05 0.5028000000D+03 0.3153039638D-03 0.1426000000D+03 -0.3125687006D-02 0.4647000000D+02 -0.1184270573D-01 0.1670000000D+02 -0.1257376908D+00 0.6356000000D+01 -0.9650219096D-01 0.1316000000D+01 0.1094036315D+01 Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.311399203773 0.3897000000D+00 0.1000000000D+01 Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.311399203773 0.9863000000D-01 0.1000000000D+01 Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.311399203773 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.311399203773 0.3471000000D+00 0.1000000000D+01 Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.311399203773 0.8502000000D-01 0.1000000000D+01 Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.311399203773 0.1640000000D+01 0.1000000000D+01 Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.311399203773 0.4640000000D+00 0.1000000000D+01 There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 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 11 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. 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.8830445249 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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 Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 1.1 (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. One-electron integral symmetry used in STVInt NBasis= 46 RedAO= T EigKep= 4.84D-03 NBF= 11 2 5 5 2 11 5 5 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 Leave Link 302 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 4.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -198.661263601244 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 4.5 (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=1457281. IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109 LenX= 13421584109 LenY= 13421581168 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: E= -198.674615870642 DIIS: error= 4.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -198.674615870642 IErMin= 1 ErrMin= 4.47D-02 ErrMax= 4.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-02 BMatP= 6.82D-02 IDIUse=3 WtCom= 5.53D-01 WtEn= 4.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.744 Goal= None Shift= 0.000 GapD= 0.744 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.99D-03 MaxDP=2.66D-02 OVMax= 3.72D-02 Cycle 2 Pass 1 IDiag 1: E= -198.699503521372 Delta-E= -0.024887650730 Rises=F Damp=F DIIS: error= 8.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -198.699503521372 IErMin= 2 ErrMin= 8.50D-03 ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 6.82D-02 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 Coeff-Com: 0.421D-01 0.958D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.385D-01 0.961D+00 Gap= 0.740 Goal= None Shift= 0.000 RMSDP=7.49D-04 MaxDP=8.21D-03 DE=-2.49D-02 OVMax= 1.10D-02 Cycle 3 Pass 1 IDiag 1: E= -198.700979658946 Delta-E= -0.001476137574 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -198.700979658946 IErMin= 3 ErrMin= 2.04D-03 ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.46D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: -0.280D-01 0.151D+00 0.877D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.274D-01 0.148D+00 0.880D+00 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=2.48D-03 DE=-1.48D-03 OVMax= 3.19D-03 Cycle 4 Pass 1 IDiag 1: E= -198.701123096641 Delta-E= -0.000143437695 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -198.701123096641 IErMin= 4 ErrMin= 5.31D-04 ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 Coeff-Com: -0.328D-03-0.338D-01 0.196D-02 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.326D-03-0.336D-01 0.195D-02 0.103D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=4.30D-04 DE=-1.43D-04 OVMax= 6.07D-04 Cycle 5 Pass 1 IDiag 1: E= -198.701126678426 Delta-E= -0.000003581785 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -198.701126678426 IErMin= 5 ErrMin= 4.25D-05 ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 4.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00 Coeff: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=4.21D-05 DE=-3.58D-06 OVMax= 9.40D-05 Cycle 6 Pass 1 IDiag 1: E= -198.701126749142 Delta-E= -0.000000070716 Rises=F Damp=F DIIS: error= 7.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -198.701126749142 IErMin= 6 ErrMin= 7.96D-06 ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01 Coeff: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=9.72D-06 DE=-7.07D-08 OVMax= 2.61D-05 Cycle 7 Pass 1 IDiag 1: E= -198.701126751641 Delta-E= -0.000000002499 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -198.701126751641 IErMin= 7 ErrMin= 5.87D-07 ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00 Coeff-Com: 0.121D+01 Coeff: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00 Coeff: 0.121D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=3.32D-07 DE=-2.50D-09 OVMax= 1.11D-06 Cycle 8 Pass 1 IDiag 1: E= -198.701126751647 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -198.701126751647 IErMin= 8 ErrMin= 3.52D-08 ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-14 BMatP= 6.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01 Coeff-Com: -0.267D+00 0.123D+01 Coeff: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01 Coeff: -0.267D+00 0.123D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=4.71D-08 DE=-6.34D-12 OVMax= 1.03D-07 SCF Done: E(ROHF) = -198.701126752 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.984731572911D+02 PE=-5.378182016503D+02 EE= 1.097608730827D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 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 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+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 5.65D-05 Largest core mixing into a valence orbital is 2.59D-05 Largest valence mixing into a core orbital is 5.65D-05 Largest core mixing into a valence orbital is 2.59D-05 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37 Singles contribution to E2= -0.1111857306D-14 Leave Link 801 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13421564611 LASXX= 33515 LTotXX= 33515 LenRXX= 70823 LTotAB= 37308 MaxLAS= 224224 LenRXY= 0 NonZer= 104338 LenScr= 720896 LnRSAI= 224224 LnScr1= 720896 LExtra= 0 Total= 1736839 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (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= 4 MOrb= 7 LenV= 13421564611 LASXX= 33515 LTotXX= 33515 LenRXX= 59970 LTotAB= 26455 MaxLAS= 224224 LenRXY= 0 NonZer= 93485 LenScr= 720896 LnRSAI= 224224 LnScr1= 720896 LExtra= 0 Total= 1725986 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1292369057D-01 E2= -0.5587657171D-01 alpha-beta T2 = 0.7718087774D-01 E2= -0.3131254976D+00 beta-beta T2 = 0.1292369057D-01 E2= -0.5587657171D-01 ANorm= 0.1050251522D+01 E2 = -0.4248786411D+00 EUMP2 = -0.19912600539271D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.19870112675D+03 E(PMP2)= -0.19912600539D+03 Leave Link 804 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.85163563D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.6034884D-02 conv= 1.00D-05. RLE energy= -0.4169847439 E3= -0.47302056D-03 EROMP3= -0.19912647841D+03 E4(SDQ)= -0.80188126D-02 ROMP4(SDQ)= -0.19913449723D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.41683531 E(Corr)= -199.11796206 NORM(A)= 0.10474659D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.2878202D-01 conv= 1.00D-05. RLE energy= -0.4170422585 DE(Corr)= -0.41714860 E(CORR)= -199.11827535 Delta=-3.13D-04 NORM(A)= 0.10474662D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.1954393D-01 conv= 1.00D-05. RLE energy= -0.4237999660 DE(Corr)= -0.42061884 E(CORR)= -199.12174560 Delta=-3.47D-03 NORM(A)= 0.10504481D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2403104D-01 conv= 1.00D-05. RLE energy= -0.4327702355 DE(Corr)= -0.42406995 E(CORR)= -199.12519670 Delta=-3.45D-03 NORM(A)= 0.10581495D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.8957194D-02 conv= 1.00D-05. RLE energy= -0.4321183813 DE(Corr)= -0.43302198 E(CORR)= -199.13414873 Delta=-8.95D-03 NORM(A)= 0.10575539D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.9173207D-03 conv= 1.00D-05. RLE energy= -0.4323207405 DE(Corr)= -0.43205983 E(CORR)= -199.13318659 Delta= 9.62D-04 NORM(A)= 0.10578360D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.6123034D-03 conv= 1.00D-05. RLE energy= -0.4323145151 DE(Corr)= -0.43232175 E(CORR)= -199.13344850 Delta=-2.62D-04 NORM(A)= 0.10578421D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.2272701D-04 conv= 1.00D-05. RLE energy= -0.4323246017 DE(Corr)= -0.43232493 E(CORR)= -199.13345168 Delta=-3.17D-06 NORM(A)= 0.10578431D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.1688929D-04 conv= 1.00D-05. RLE energy= -0.4323214924 DE(Corr)= -0.43232068 E(CORR)= -199.13344743 Delta= 4.25D-06 NORM(A)= 0.10578426D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0891809D-04 conv= 1.00D-05. RLE energy= -0.4323227128 DE(Corr)= -0.43232190 E(CORR)= -199.13344865 Delta=-1.22D-06 NORM(A)= 0.10578439D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.0203125D-05 conv= 1.00D-05. RLE energy= -0.4323223403 DE(Corr)= -0.43232219 E(CORR)= -199.13344894 Delta=-2.88D-07 NORM(A)= 0.10578442D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7237751D-05 conv= 1.00D-05. RLE energy= -0.4323225232 DE(Corr)= -0.43232250 E(CORR)= -199.13344925 Delta=-3.15D-07 NORM(A)= 0.10578444D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.0217224D-06 conv= 1.00D-05. RLE energy= -0.4323225570 DE(Corr)= -0.43232252 E(CORR)= -199.13344928 Delta=-2.17D-08 NORM(A)= 0.10578445D+01 CI/CC converged in 13 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 6.02D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 7 7 10 10 -0.110976D+00 Largest amplitude= 1.11D-01 Time for triples= 3645.84 seconds. T4(CCSD)= -0.13217738D-01 T5(CCSD)= 0.91184444D-03 CCSD(T)= -0.19914575517D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 4059.9 (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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917 Alpha occ. eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478 Alpha virt. eigenvalues -- 0.07353 0.21189 0.21420 0.23383 0.23383 Alpha virt. eigenvalues -- 0.29235 0.29235 0.31826 0.52403 1.17871 Alpha virt. eigenvalues -- 1.17871 1.24707 1.24707 1.41236 1.48901 Alpha virt. eigenvalues -- 1.48901 1.56123 1.56123 1.57075 1.57075 Alpha virt. eigenvalues -- 1.59032 1.84002 2.06935 2.10360 2.10360 Alpha virt. eigenvalues -- 2.35871 4.11838 4.74383 4.74383 4.76820 Alpha virt. eigenvalues -- 4.82417 4.82417 4.83266 4.83266 4.91861 Alpha virt. eigenvalues -- 4.91861 5.16750 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917 1 1 F 1S 0.70508 0.70522 -0.15801 -0.16968 0.00000 2 2S 0.01033 0.01143 0.34291 0.37329 0.00000 3 3S -0.00223 -0.00662 0.34349 0.44297 0.00000 4 4S 0.00051 0.00008 0.00548 0.03270 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.47207 7 5PZ -0.00083 -0.00066 -0.06891 0.06588 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.28645 10 6PZ 0.00027 0.00428 -0.03509 -0.00331 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.01704 13 7PZ -0.00016 -0.00022 0.00495 -0.00166 0.00000 14 8D 0 -0.00008 -0.00018 0.00888 -0.00462 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 -0.00859 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 -0.00026 -0.00177 0.01096 0.01044 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 -0.01047 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 F 1S 0.70508 -0.70522 -0.15801 0.16968 0.00000 25 2S 0.01033 -0.01143 0.34291 -0.37329 0.00000 26 3S -0.00223 0.00662 0.34349 -0.44297 0.00000 27 4S 0.00051 -0.00008 0.00548 -0.03270 0.00000 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.47207 30 5PZ 0.00083 -0.00066 0.06891 0.06588 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.28645 33 6PZ -0.00027 0.00428 0.03509 -0.00331 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 0.01704 36 7PZ 0.00016 -0.00022 -0.00495 -0.00166 0.00000 37 8D 0 -0.00008 0.00018 0.00888 0.00462 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00859 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00026 0.00177 0.01096 -0.01044 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01047 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478 0.07353 1 1 F 1S 0.00000 -0.03489 0.00000 0.00000 -0.05059 2 2S 0.00000 0.09522 0.00000 0.00000 0.12659 3 3S 0.00000 0.12972 0.00000 0.00000 0.23896 4 4S 0.00000 0.02999 0.00000 0.00000 1.42399 5 5PX 0.47207 0.00000 0.00000 0.51669 0.00000 6 5PY 0.00000 0.00000 0.51669 0.00000 0.00000 7 5PZ 0.00000 0.44369 0.00000 0.00000 -0.39687 8 6PX 0.28645 0.00000 0.00000 0.33875 0.00000 9 6PY 0.00000 0.00000 0.33875 0.00000 0.00000 10 6PZ 0.00000 0.28420 0.00000 0.00000 -0.39368 11 7PX 0.01704 0.00000 0.00000 0.04030 0.00000 12 7PY 0.00000 0.00000 0.04030 0.00000 0.00000 13 7PZ 0.00000 0.01275 0.00000 0.00000 -0.93748 14 8D 0 0.00000 -0.01839 0.00000 0.00000 -0.01125 15 8D+1 -0.00859 0.00000 0.00000 0.00065 0.00000 16 8D-1 0.00000 0.00000 0.00065 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 -0.02775 0.00000 0.00000 0.00457 20 9D+1 -0.01047 0.00000 0.00000 -0.00181 0.00000 21 9D-1 0.00000 0.00000 -0.00181 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 F 1S 0.00000 -0.03489 0.00000 0.00000 0.05059 25 2S 0.00000 0.09522 0.00000 0.00000 -0.12659 26 3S 0.00000 0.12972 0.00000 0.00000 -0.23896 27 4S 0.00000 0.02999 0.00000 0.00000 -1.42399 28 5PX 0.47207 0.00000 0.00000 -0.51669 0.00000 29 5PY 0.00000 0.00000 -0.51669 0.00000 0.00000 30 5PZ 0.00000 -0.44369 0.00000 0.00000 -0.39687 31 6PX 0.28645 0.00000 0.00000 -0.33875 0.00000 32 6PY 0.00000 0.00000 -0.33875 0.00000 0.00000 33 6PZ 0.00000 -0.28420 0.00000 0.00000 -0.39368 34 7PX 0.01704 0.00000 0.00000 -0.04030 0.00000 35 7PY 0.00000 0.00000 -0.04030 0.00000 0.00000 36 7PZ 0.00000 -0.01275 0.00000 0.00000 -0.93748 37 8D 0 0.00000 -0.01839 0.00000 0.00000 0.01125 38 8D+1 0.00859 0.00000 0.00000 0.00065 0.00000 39 8D-1 0.00000 0.00000 0.00065 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 -0.02775 0.00000 0.00000 -0.00457 43 9D+1 0.01047 0.00000 0.00000 -0.00181 0.00000 44 9D-1 0.00000 0.00000 -0.00181 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.21189 0.21420 0.23383 0.23383 0.29235 1 1 F 1S 0.04285 0.01790 0.00000 0.00000 0.00000 2 2S -0.05498 -0.03113 0.00000 0.00000 0.00000 3 3S -0.44763 -0.18128 0.00000 0.00000 0.00000 4 4S 0.83658 3.29635 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.12425 0.00000 6 5PY 0.00000 0.00000 -0.12425 0.00000 -0.09909 7 5PZ -0.06936 0.34093 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -0.24513 0.00000 9 6PY 0.00000 0.00000 -0.24513 0.00000 -0.21617 10 6PZ -0.13732 0.28301 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.62546 0.00000 12 7PY 0.00000 0.00000 0.62546 0.00000 1.53796 13 7PZ 0.63835 -1.90564 0.00000 0.00000 0.00000 14 8D 0 0.00143 0.00015 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00266 0.00000 16 8D-1 0.00000 0.00000 0.00266 0.00000 0.00700 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 -0.00520 0.06852 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00339 0.00000 21 9D-1 0.00000 0.00000 0.00339 0.00000 -0.01388 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 F 1S 0.04285 -0.01790 0.00000 0.00000 0.00000 25 2S -0.05498 0.03113 0.00000 0.00000 0.00000 26 3S -0.44763 0.18128 0.00000 0.00000 0.00000 27 4S 0.83658 -3.29635 0.00000 0.00000 0.00000 28 5PX 0.00000 0.00000 0.00000 -0.12425 0.00000 29 5PY 0.00000 0.00000 -0.12425 0.00000 0.09909 30 5PZ 0.06936 0.34093 0.00000 0.00000 0.00000 31 6PX 0.00000 0.00000 0.00000 -0.24513 0.00000 32 6PY 0.00000 0.00000 -0.24513 0.00000 0.21617 33 6PZ 0.13732 0.28301 0.00000 0.00000 0.00000 34 7PX 0.00000 0.00000 0.00000 0.62546 0.00000 35 7PY 0.00000 0.00000 0.62546 0.00000 -1.53796 36 7PZ -0.63835 -1.90564 0.00000 0.00000 0.00000 37 8D 0 0.00143 -0.00015 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 -0.00266 0.00000 39 8D-1 0.00000 0.00000 -0.00266 0.00000 0.00700 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00520 -0.06852 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 -0.00339 0.00000 44 9D-1 0.00000 0.00000 -0.00339 0.00000 -0.01388 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.29235 0.31826 0.52403 1.17871 1.17871 1 1 F 1S 0.00000 -0.03475 0.03621 0.00000 0.00000 2 2S 0.00000 0.02385 -0.07533 0.00000 0.00000 3 3S 0.00000 0.50215 -0.51896 0.00000 0.00000 4 4S 0.00000 -0.24256 8.05301 0.00000 0.00000 5 5PX -0.09909 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00009 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D-2 0.00000 42 9D 0 0.00000 0.00200 43 9D+1 0.00000 0.00000 0.00023 44 9D-1 0.00000 0.00000 0.00000 0.00023 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 9D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99925 0.99962 0.99962 0.00000 2 2S 0.93995 0.46998 0.46998 0.00000 3 3S 1.02748 0.51374 0.51374 0.00000 4 4S 0.02749 0.01374 0.01374 0.00000 5 5PX 1.28439 0.64220 0.64220 0.00000 6 5PY 1.28439 0.64220 0.64220 0.00000 7 5PZ 0.61508 0.30754 0.30754 0.00000 8 6PX 0.68937 0.34469 0.34469 0.00000 9 6PY 0.68937 0.34469 0.34469 0.00000 10 6PZ 0.38062 0.19031 0.19031 0.00000 11 7PX 0.02195 0.01097 0.01097 0.00000 12 7PY 0.02195 0.01097 0.01097 0.00000 13 7PZ -0.00133 -0.00067 -0.00067 0.00000 14 8D 0 0.00445 0.00223 0.00223 0.00000 15 8D+1 0.00085 0.00042 0.00042 0.00000 16 8D-1 0.00085 0.00042 0.00042 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 0.00702 0.00351 0.00351 0.00000 20 9D+1 0.00344 0.00172 0.00172 0.00000 21 9D-1 0.00344 0.00172 0.00172 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 F 1S 1.99925 0.99962 0.99962 0.00000 25 2S 0.93995 0.46998 0.46998 0.00000 26 3S 1.02748 0.51374 0.51374 0.00000 27 4S 0.02749 0.01374 0.01374 0.00000 28 5PX 1.28439 0.64220 0.64220 0.00000 29 5PY 1.28439 0.64220 0.64220 0.00000 30 5PZ 0.61508 0.30754 0.30754 0.00000 31 6PX 0.68937 0.34469 0.34469 0.00000 32 6PY 0.68937 0.34469 0.34469 0.00000 33 6PZ 0.38062 0.19031 0.19031 0.00000 34 7PX 0.02195 0.01097 0.01097 0.00000 35 7PY 0.02195 0.01097 0.01097 0.00000 36 7PZ -0.00133 -0.00067 -0.00067 0.00000 37 8D 0 0.00445 0.00223 0.00223 0.00000 38 8D+1 0.00085 0.00042 0.00042 0.00000 39 8D-1 0.00085 0.00042 0.00042 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00702 0.00351 0.00351 0.00000 43 9D+1 0.00344 0.00172 0.00172 0.00000 44 9D-1 0.00344 0.00172 0.00172 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 F 9.038012 -0.038012 2 F -0.038012 9.038012 Atomic-Atomic Spin Densities. 1 2 1 F 0.000000 0.000000 2 F 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 F 0.000000 0.000000 2 F 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.000000 0.000000 2 F 0.000000 0.000000 Electronic spatial extent (au): = 51.6962 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= -9.5806 YY= -9.5806 ZZ= -8.7352 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2818 YY= -0.2818 ZZ= 0.5636 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= -5.5507 YYYY= -5.5507 ZZZZ= -28.4892 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8502 XXZZ= -6.4611 YYZZ= -6.4611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.088304452486D+01 E-N=-5.378182014552D+02 KE= 1.984731572911D+02 Symmetry AG KE= 8.809710692953D+01 Symmetry B1G KE= 2.453359700428D-34 Symmetry B2G KE= 7.348524257060D+00 Symmetry B3G KE= 7.348524257060D+00 Symmetry AU KE= 5.084492815847D-34 Symmetry B1U KE= 8.334767908018D+01 Symmetry B2U KE= 6.165661383622D+00 Symmetry B3U KE= 6.165661383622D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -26.444273 37.253892 2 (SGU)--O -26.444024 37.255961 3 (SGG)--O -1.787627 3.688598 4 (SGU)--O -1.501279 4.417878 5 (PIU)--O -0.819167 3.082831 6 (PIU)--O -0.819167 3.082831 7 (SGG)--O -0.766547 3.106064 8 (PIG)--O -0.664782 3.674262 9 (PIG)--O -0.664782 3.674262 10 (SGU)--V 0.073529 2.729678 11 (SGG)--V 0.211894 0.543807 12 (SGU)--V 0.214201 1.808906 13 (PIU)--V 0.233832 0.458432 14 (PIU)--V 0.233832 0.458432 15 (PIG)--V 0.292346 0.436562 16 (PIG)--V 0.292346 0.436562 17 (SGG)--V 0.318259 0.516055 18 (SGU)--V 0.524031 0.912769 19 (DLTG)--V 1.178714 1.482845 20 (DLTG)--V 1.178714 1.482845 21 (PIU)--V 1.247068 1.884632 22 (PIU)--V 1.247068 1.884632 23 (SGG)--V 1.412359 2.405597 24 (DLTU)--V 1.489008 1.796919 25 (DLTU)--V 1.489008 1.796919 26 (PIU)--V 1.561233 4.493905 27 (PIU)--V 1.561233 4.493905 28 (PIG)--V 1.570752 3.522890 29 (PIG)--V 1.570752 3.522890 30 (SGU)--V 1.590319 3.498537 31 (SGU)--V 1.840023 4.021738 32 (SGG)--V 2.069349 4.917581 33 (PIG)--V 2.103601 3.316203 34 (PIG)--V 2.103601 3.316203 35 (SGG)--V 2.358707 6.325700 36 (SGU)--V 4.118376 6.329003 37 (DLTG)--V 4.743831 6.582366 38 (DLTG)--V 4.743831 6.582366 39 (SGG)--V 4.768198 6.623940 40 (PIU)--V 4.824166 6.659107 41 (PIU)--V 4.824166 6.659107 42 (DLTU)--V 4.832663 6.664682 43 (DLTU)--V 4.832663 6.664682 44 (PIG)--V 4.918613 6.810749 45 (PIG)--V 4.918613 6.810749 46 (SGU)--V 5.167498 7.170657 Total kinetic energy from orbitals= 1.984731572911D+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 2 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\F2\LOOS\04-Apr-2019\0 \\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\ \Version=ES64L-G09RevD.01\State=1-SGG\HF=-198.7011268\MP2=-199.1260054 \MP3=-199.1264784\PUHF=-198.7011268\PMP2-0=-199.1260054\MP4SDQ=-199.13 44972\CCSD=-199.1334493\CCSD(T)=-199.1457552\RMSD=4.409e-09\PG=D*H [C* (F1.F1)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 1 hours 8 minutes 20.4 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:50:39 2019.