Entering Gaussian System, Link 0=g09 Input=F.inp Output=F.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1749.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1750. 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 11:21:25 2019, MaxMem= 0 cpu: 0.1 (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 Wed Mar 27 11:21:25 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 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 Wed Mar 27 11:21:25 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 F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6645000000D+03 -0.3735980873D-04 0.1875000000D+03 -0.1277472297D-02 0.6062000000D+02 -0.1082201399D-01 0.2142000000D+02 -0.7004820894D-01 0.7950000000D+01 -0.1697466078D+00 0.8815000000D+00 0.1073026608D+01 Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2257000000D+01 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.3041000000D+00 0.1000000000D+01 Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.9132000000D+00 0.1000000000D+01 Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.2672000000D+00 0.1000000000D+01 Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.3107000000D+01 0.1000000000D+01 Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.8550000000D+00 0.1000000000D+01 Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 0.1917000000D+01 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 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 Wed Mar 27 11:21:25 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= 1.55D-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 11:21:26 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 11:21:26 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+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= -99.2602164669472 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) (T2U) (T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Leave Link 401 at Wed Mar 27 11:21:26 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= -99.3889169145203 DIIS: error= 8.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -99.3889169145203 IErMin= 1 ErrMin= 8.51D-02 ErrMax= 8.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 8.30D-02 IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.149 Goal= None Shift= 0.000 GapD= 1.149 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.96D-03 MaxDP=4.89D-02 OVMax= 5.46D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4003754125873 Delta-E= -0.011458498067 Rises=F Damp=F DIIS: error= 9.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -99.4003754125873 IErMin= 2 ErrMin= 9.29D-03 ErrMax= 9.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 8.30D-02 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02 Coeff-Com: -0.116D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D-01 0.101D+01 Gap= 1.123 Goal= None Shift= 0.000 RMSDP=6.10D-04 MaxDP=9.37D-03 DE=-1.15D-02 OVMax= 1.35D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4007983746726 Delta-E= -0.000422962085 Rises=F Damp=F DIIS: error= 5.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -99.4007983746726 IErMin= 3 ErrMin= 5.14D-03 ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02 Coeff-Com: -0.199D-01 0.327D+00 0.693D+00 Coeff-En: 0.000D+00 0.641D-01 0.936D+00 Coeff: -0.189D-01 0.313D+00 0.706D+00 Gap= 1.130 Goal= None Shift= 0.000 RMSDP=2.31D-04 MaxDP=3.43D-03 DE=-4.23D-04 OVMax= 5.11D-03 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4009348243027 Delta-E= -0.000136449630 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -99.4009348243027 IErMin= 4 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.222D-02-0.480D-01-0.719D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.222D-02-0.479D-01-0.717D-01 0.112D+01 Gap= 1.130 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.77D-04 DE=-1.36D-04 OVMax= 1.76D-04 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4009352519259 Delta-E= -0.000000427623 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -99.4009352519259 IErMin= 5 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01 Coeff: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01 Gap= 1.130 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=2.47D-05 DE=-4.28D-07 OVMax= 2.44D-05 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4009352588288 Delta-E= -0.000000006903 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -99.4009352588288 IErMin= 6 ErrMin= 5.29D-06 ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01 Coeff: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01 Gap= 1.130 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=4.20D-06 DE=-6.90D-09 OVMax= 6.61D-06 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4009352589278 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -99.4009352589278 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00 Coeff-Com: 0.117D+01 Coeff: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00 Coeff: 0.117D+01 Gap= 1.130 Goal= None Shift= 0.000 RMSDP=7.24D-09 MaxDP=1.01D-07 DE=-9.89D-11 OVMax= 1.21D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -99.4009352589 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 9.940286610537D+01 PE=-2.386667343061D+02 EE= 3.986293294183D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 11:21:27 2019, MaxMem= 33554432 cpu: 0.4 (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= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+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 9.13D-05 Largest core mixing into a valence orbital is 1.42D-05 Largest valence mixing into a core orbital is 1.08D-04 Largest core mixing into a valence orbital is 3.07D-05 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 3 NVA= 25 NVB= 26 Singles contribution to E2= -0.3402490301D-02 Leave Link 801 at Wed Mar 27 11:21:27 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33320593 LASXX= 5449 LTotXX= 5449 LenRXX= 5449 LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080 NonZer= 82824 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 799425 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= 33320593 LASXX= 4198 LTotXX= 4198 LenRXX= 54810 LTotAB= 3629 MaxLAS= 54810 LenRXY= 3629 NonZer= 62118 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 779335 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 = 0.5227350930D-02 E2= -0.3317156486D-01 alpha-beta T2 = 0.2343033081D-01 E2= -0.1524412903D+00 beta-beta T2 = 0.2592573030D-02 E2= -0.1573103881D-01 ANorm= 0.1015913592D+01 E2 = -0.2047463843D+00 EUMP2 = -0.99605681643240D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.99400935259D+02 E(PMP2)= -0.99605681643D+02 Leave Link 804 at Wed Mar 27 11:21:28 2019, MaxMem= 33554432 cpu: 0.8 (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=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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.12250984D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0606294D-02 conv= 1.00D-05. RLE energy= -0.2027207435 E3= -0.10204764D-01 EROMP3= -0.99615886407D+02 E4(SDQ)= -0.68641260D-03 ROMP4(SDQ)= -0.99616572819D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20269970 E(Corr)= -99.603634962 NORM(A)= 0.10155207D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.1222189D-02 conv= 1.00D-05. RLE energy= -0.2040486819 DE(Corr)= -0.21274648 E(CORR)= -99.613681735 Delta=-1.00D-02 NORM(A)= 0.10157355D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.3170295D-02 conv= 1.00D-05. RLE energy= -0.2090772956 DE(Corr)= -0.21304947 E(CORR)= -99.613984730 Delta=-3.03D-04 NORM(A)= 0.10167306D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.3437609D-02 conv= 1.00D-05. RLE energy= -0.2177751710 DE(Corr)= -0.21415751 E(CORR)= -99.615092769 Delta=-1.11D-03 NORM(A)= 0.10189009D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2670589D-02 conv= 1.00D-05. RLE energy= -0.2150316682 DE(Corr)= -0.21620108 E(CORR)= -99.617136339 Delta=-2.04D-03 NORM(A)= 0.10181929D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.5502976D-03 conv= 1.00D-05. RLE energy= -0.2157438069 DE(Corr)= -0.21557634 E(CORR)= -99.616511601 Delta= 6.25D-04 NORM(A)= 0.10183798D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1379733D-04 conv= 1.00D-05. RLE energy= -0.2157425462 DE(Corr)= -0.21574294 E(CORR)= -99.616678195 Delta=-1.67D-04 NORM(A)= 0.10183793D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.4484547D-05 conv= 1.00D-05. RLE energy= -0.2157424940 DE(Corr)= -0.21574246 E(CORR)= -99.616677723 Delta= 4.72D-07 NORM(A)= 0.10183792D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.0241739D-06 conv= 1.00D-05. RLE energy= -0.2157424646 DE(Corr)= -0.21574245 E(CORR)= -99.616677711 Delta= 1.20D-08 NORM(A)= 0.10183792D+01 CI/CC converged in 9 iterations to DelEn= 1.20D-08 Conv= 1.00D-07 ErrA1= 7.02D-06 Conv= 1.00D-05 Largest amplitude= 4.10D-02 Time for triples= 22.25 seconds. T4(CCSD)= -0.37014798D-02 T5(CCSD)= 0.72659867D-04 CCSD(T)= -0.99620306531D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:22:10 2019, MaxMem= 33554432 cpu: 26.7 (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) (A1G) (EG) (T2G) (T2G) (T2G) (EG) (?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. 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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 0.99994 0.00000 0.00000 25 10F+1 0.00000 0.00632 0.00000 0.99997 0.00000 26 10F-1 0.00632 0.00000 0.00000 0.00000 0.99997 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 (A2U)--V V V V (T2G)--V Eigenvalues -- 7.29947 7.29947 7.35301 7.35301 8.68304 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.02348 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06005 3 3S 0.00000 0.00000 0.00000 0.00000 0.04699 4 4S 0.00000 0.00000 0.00000 0.00000 0.03030 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 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0.00000 1.15869 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.01373 20 9D+1 -0.57674 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.57674 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.57697 0.00000 23 9D-2 0.00000 0.00000 -0.57697 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 Alpha Density Matrix: 1 2 3 4 5 1 1 F 1S 1.00590 2 2S -0.13525 0.31801 3 3S 0.00326 0.09645 0.03132 4 4S -0.08159 0.20834 0.06352 0.13654 5 5PX 0.00000 0.00000 0.00000 0.00000 0.15640 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 0.19101 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 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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 0.00001 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 Beta Density Matrix: 1 2 3 4 5 1 1 F 1S 1.00590 2 2S -0.13525 0.31801 3 3S 0.00326 0.09645 0.03132 4 4S -0.08159 0.20834 0.06352 0.13654 5 5PX 0.00000 0.00000 0.00000 0.00000 0.15640 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 0.19101 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 0.13545 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 -0.00007 -0.00022 -0.00007 -0.00014 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 0.00034 -0.00127 -0.00040 -0.00083 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 0.00116 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 0.15640 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 0.23328 9 6PY 0.19101 0.00000 0.00000 0.23328 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.16543 0.00000 0.00000 12 7PY 0.13545 0.00000 0.00000 0.16543 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 0.00142 0.00000 0.00000 26 10F-1 0.00116 0.00000 0.00000 0.00142 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 0.11731 12 7PY 0.00000 0.11731 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 0.00101 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00101 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 0.00001 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 0.00001 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 0.00001 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 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.01179 2 2S -0.02735 0.63601 3 3S 0.00347 0.14505 0.06265 4 4S -0.02406 0.34501 0.06611 0.27308 5 5PX 0.00000 0.00000 0.00000 0.00000 0.31279 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 0.22751 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 0.05347 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 0.00000 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 6 7 8 9 10 6 5PY 0.31279 7 5PZ 0.00000 0.16547 8 6PX 0.00000 0.00000 0.46656 9 6PY 0.22751 0.00000 0.00000 0.46656 10 6PZ 0.00000 0.12222 0.00000 0.00000 0.25454 11 7PX 0.00000 0.00000 0.21203 0.00000 0.00000 12 7PY 0.05347 0.00000 0.00000 0.21203 0.00000 13 7PZ 0.00000 0.02428 0.00000 0.00000 0.09776 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 0.23462 12 7PY 0.00000 0.23462 13 7PZ 0.00000 0.00000 0.09142 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 0.00001 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 0.00006 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00002 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 F 1S 1.96386 0.98193 0.98193 0.00000 2 2S 1.09873 0.54936 0.54936 0.00000 3 3S 0.27728 0.13864 0.13864 0.00000 4 4S 0.66013 0.33006 0.33006 0.00000 5 5PX 0.59377 0.29688 0.29688 0.00000 6 5PY 0.59377 0.29688 0.29688 0.00000 7 5PZ 0.31197 0.31197 0.00000 0.31197 8 6PX 0.90610 0.45305 0.45305 0.00000 9 6PY 0.90610 0.45305 0.45305 0.00000 10 6PZ 0.47452 0.47452 0.00000 0.47452 11 7PX 0.50011 0.25006 0.25006 0.00000 12 7PY 0.50011 0.25006 0.25006 0.00000 13 7PZ 0.21346 0.21346 0.00000 0.21346 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 0.00001 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 0.00006 0.00006 0.00000 0.00006 25 10F+1 0.00002 0.00001 0.00001 0.00000 26 10F-1 0.00002 0.00001 0.00001 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 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): = 10.1298 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= -4.8368 YY= -4.8368 ZZ= -3.9514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2951 YY= -0.2951 ZZ= 0.5903 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= -2.8153 YYYY= -2.8153 ZZZZ= -1.9698 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9384 XXZZ= -0.7975 YYZZ= -0.7975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.386667331109D+02 KE= 9.940286610537D+01 Symmetry AG KE= 8.270539784898D+01 Symmetry B1G KE=-3.261365391389D-55 Symmetry B2G KE= 2.420736657159D-37 Symmetry B3G KE= 2.420736657158D-37 Symmetry AU KE= 1.402297523836D-36 Symmetry B1U KE= 3.468875919895D+00 Symmetry B2U KE= 6.614296168252D+00 Symmetry B3U KE= 6.614296168252D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -26.401886 37.260184 2 (A1G)--O -1.660565 4.092515 3 O -0.829606 3.307148 4 O -0.725064 3.307148 5 O -0.725064 3.468876 6 V 0.855858 2.128788 7 V 0.904638 2.283301 8 V 0.904638 2.283301 9 (A1G)--V 1.133868 3.274195 10 (EG)--V 2.150278 2.976103 11 (T2G)--V 2.169340 2.976080 12 (T2G)--V 2.169340 2.976080 13 (T2G)--V 2.221286 2.976491 14 (EG)--V 2.221286 2.976491 15 V 4.913851 11.938115 16 V 4.999983 11.944858 17 V 4.999983 11.944858 18 V 7.256323 8.625923 19 V 7.267063 8.626394 20 V 7.267063 8.626394 21 (A2U)--V 7.299473 8.626500 22 V 7.299473 8.626500 23 V 7.353009 8.626500 24 V 7.353009 8.626500 25 (T2G)--V 8.683044 12.432547 26 (T2G)--V 8.710744 12.426020 27 (T2G)--V 8.710744 12.426020 28 (T2G)--V 8.788881 12.425608 29 (T2G)--V 8.788881 12.425608 30 (T2G)--V 9.477959 31.229510 Total kinetic energy from orbitals= 1.028717420253D+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 -3.084932 -3.084932 6.169864 -------------------------------------------------------- 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 -3.0849 -1549.332 -552.840 -516.801 1.0000 0.0000 0.0000 1 F(19) Bbb -3.0849 -1549.332 -552.840 -516.801 0.0000 1.0000 0.0000 Bcc 6.1699 3098.664 1105.680 1033.603 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 11:22:11 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\F1(2)\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R evD.01\HF=-99.4009353\MP2=-99.6056816\MP3=-99.6158864\PUHF=-99.4009353 \PMP2-0=-99.6056816\MP4SDQ=-99.6165728\CCSD=-99.6166777\CCSD(T)=-99.62 03065\RMSD=7.243e-09\PG=OH [O(F1)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:22:11 2019.