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/41496/Gau-39896.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39897. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Mar 25 23:54:41 2019, MaxMem= 0 cpu: 0.0 (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 Mon Mar 25 23:54:41 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 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 Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 44 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.311399203773 0.3471000000D+00 0.1000000000D+01 Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.311399203773 0.1640000000D+01 0.1000000000D+01 Atom F2 Shell 7 S 7 bf 15 - 15 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 8 S 7 bf 16 - 16 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 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.311399203773 0.3897000000D+00 0.1000000000D+01 Atom F2 Shell 10 P 3 bf 18 - 20 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 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.311399203773 0.3471000000D+00 0.1000000000D+01 Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.311399203773 0.1640000000D+01 0.1000000000D+01 There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 28 basis functions, 66 primitive gaussians, 30 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 Mon Mar 25 23:54:41 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. One-electron integral symmetry used in STVInt NBasis= 28 RedAO= T EigKep= 8.41D-02 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+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= -198.638100863033 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 (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=941641. IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 LenX= 33507269 LenY= 33505928 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -198.671844302704 DIIS: error= 7.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -198.671844302704 IErMin= 1 ErrMin= 7.05D-02 ErrMax= 7.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 5.74D-02 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.766 Goal= None Shift= 0.000 GapD= 0.766 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.67D-03 MaxDP=1.75D-02 OVMax= 1.78D-02 Cycle 2 Pass 1 IDiag 1: E= -198.687053982500 Delta-E= -0.015209679796 Rises=F Damp=F DIIS: error= 7.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -198.687053982500 IErMin= 2 ErrMin= 7.36D-03 ErrMax= 7.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-04 BMatP= 5.74D-02 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-02 Coeff-Com: -0.105D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.968D-02 0.101D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=5.75D-04 MaxDP=5.57D-03 DE=-1.52D-02 OVMax= 5.69D-03 Cycle 3 Pass 1 IDiag 1: E= -198.687561693352 Delta-E= -0.000507710851 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -198.687561693352 IErMin= 3 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 7.61D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.174D-01 0.770D-01 0.940D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D-01 0.760D-01 0.941D+00 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=1.27D-03 DE=-5.08D-04 OVMax= 1.10D-03 Cycle 4 Pass 1 IDiag 1: E= -198.687593330201 Delta-E= -0.000031636849 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -198.687593330201 IErMin= 4 ErrMin= 4.99D-04 ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 4.92D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: 0.323D-04-0.348D-01 0.698D-01 0.965D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.321D-04-0.346D-01 0.694D-01 0.965D+00 Gap= 0.774 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=3.34D-04 DE=-3.16D-05 OVMax= 3.61D-04 Cycle 5 Pass 1 IDiag 1: E= -198.687594939566 Delta-E= -0.000001609366 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -198.687594939566 IErMin= 5 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00 Coeff: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00 Gap= 0.774 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=4.26D-05 DE=-1.61D-06 OVMax= 3.50D-05 Cycle 6 Pass 1 IDiag 1: E= -198.687594973512 Delta-E= -0.000000033946 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -198.687594973512 IErMin= 6 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 4.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01 Coeff: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01 Gap= 0.774 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=5.91D-06 DE=-3.39D-08 OVMax= 9.91D-06 Cycle 7 Pass 1 IDiag 1: E= -198.687594974289 Delta-E= -0.000000000777 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -198.687594974289 IErMin= 7 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 7.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00 Coeff-Com: 0.131D+01 Coeff: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00 Coeff: 0.131D+01 Gap= 0.774 Goal= None Shift= 0.000 RMSDP=7.73D-08 MaxDP=6.46D-07 DE=-7.77D-10 OVMax= 1.17D-06 Cycle 8 Pass 1 IDiag 1: E= -198.687594974297 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -198.687594974297 IErMin= 8 ErrMin= 5.02D-08 ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-14 BMatP= 7.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01 Coeff-Com: -0.267D+00 0.122D+01 Coeff: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01 Coeff: -0.267D+00 0.122D+01 Gap= 0.774 Goal= None Shift= 0.000 RMSDP=6.12D-09 MaxDP=4.17D-08 DE=-7.30D-12 OVMax= 1.21D-07 SCF Done: E(ROHF) = -198.687594974 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0004 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.986024945361D+02 PE=-5.380889577361D+02 EE= 1.099158237008D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 (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= 3.47D-01 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 5.57D-05 Largest core mixing into a valence orbital is 3.12D-05 Largest valence mixing into a core orbital is 5.57D-05 Largest core mixing into a valence orbital is 3.12D-05 Range of M.O.s used for correlation: 3 28 NBasis= 28 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 Singles contribution to E2= -0.2703075662D-15 Leave Link 801 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33372616 LASXX= 6117 LTotXX= 6117 LenRXX= 13659 LTotAB= 7542 MaxLAS= 51324 LenRXY= 0 NonZer= 19776 LenScr= 720896 LnRSAI= 51324 LnScr1= 720896 LExtra= 0 Total= 1506775 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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= 33372616 LASXX= 6117 LTotXX= 6117 LenRXX= 10204 LTotAB= 4087 MaxLAS= 51324 LenRXY= 0 NonZer= 16321 LenScr= 720896 LnRSAI= 51324 LnScr1= 720896 LExtra= 0 Total= 1503320 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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 = 0.1059276295D-01 E2= -0.5053537485D-01 alpha-beta T2 = 0.6907793047D-01 E2= -0.2902182323D+00 beta-beta T2 = 0.1059276295D-01 E2= -0.5053537485D-01 ANorm= 0.1044156816D+01 E2 = -0.3912889820D+00 EUMP2 = -0.19907888395630D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.19868759497D+03 E(PMP2)= -0.19907888396D+03 Leave Link 804 at Mon Mar 25 23:54:43 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=906303. 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= 406 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)= 0.84380142D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 5.5536941D-02 conv= 1.00D-05. RLE energy= -0.3851468765 E3= -0.21979578D-02 EROMP3= -0.19908108191D+03 E4(SDQ)= -0.66637276D-02 ROMP4(SDQ)= -0.19908774564D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38504893 E(Corr)= -199.07264390 NORM(A)= 0.10419097D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.8552718D-01 conv= 1.00D-05. RLE energy= -0.3856299009 DE(Corr)= -0.38701816 E(CORR)= -199.07461314 Delta=-1.97D-03 NORM(A)= 0.10420768D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.9845974D-01 conv= 1.00D-05. RLE energy= -0.3912176547 DE(Corr)= -0.38966458 E(CORR)= -199.07725955 Delta=-2.65D-03 NORM(A)= 0.10444379D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.1577000D-01 conv= 1.00D-05. RLE energy= -0.4002639621 DE(Corr)= -0.39246663 E(CORR)= -199.08006160 Delta=-2.80D-03 NORM(A)= 0.10512356D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.0004865D-02 conv= 1.00D-05. RLE energy= -0.3995026376 DE(Corr)= -0.40043285 E(CORR)= -199.08802783 Delta=-7.97D-03 NORM(A)= 0.10506476D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.4261496D-02 conv= 1.00D-05. RLE energy= -0.3999791277 DE(Corr)= -0.39951317 E(CORR)= -199.08710814 Delta= 9.20D-04 NORM(A)= 0.10511488D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5743971D-03 conv= 1.00D-05. RLE energy= -0.3999904534 DE(Corr)= -0.39999301 E(CORR)= -199.08758798 Delta=-4.80D-04 NORM(A)= 0.10511639D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.9476298D-04 conv= 1.00D-05. RLE energy= -0.3999922775 DE(Corr)= -0.39999283 E(CORR)= -199.08758781 Delta= 1.77D-07 NORM(A)= 0.10511627D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5187883D-04 conv= 1.00D-05. RLE energy= -0.3999923921 DE(Corr)= -0.39999234 E(CORR)= -199.08758732 Delta= 4.90D-07 NORM(A)= 0.10511630D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.5623070D-05 conv= 1.00D-05. RLE energy= -0.3999928627 DE(Corr)= -0.39999243 E(CORR)= -199.08758741 Delta=-9.09D-08 NORM(A)= 0.10511632D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1661630D-05 conv= 1.00D-05. RLE energy= -0.3999928686 DE(Corr)= -0.39999276 E(CORR)= -199.08758774 Delta=-3.32D-07 NORM(A)= 0.10511633D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.1125023D-06 conv= 1.00D-05. RLE energy= -0.3999927792 DE(Corr)= -0.39999278 E(CORR)= -199.08758775 Delta=-1.48D-08 NORM(A)= 0.10511632D+01 CI/CC converged in 12 iterations to DelEn=-1.48D-08 Conv= 1.00D-07 ErrA1= 2.11D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 7 7 10 10 -0.174750D+00 Largest amplitude= 1.75D-01 Time for triples= 5.97 seconds. T4(CCSD)= -0.89344109D-02 T5(CCSD)= 0.46915749D-03 CCSD(T)= -0.19909605301D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 11.9 (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) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193 Alpha occ. eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797 Alpha virt. eigenvalues -- 0.11569 1.31296 1.31296 1.34585 1.49659 Alpha virt. eigenvalues -- 1.49659 1.57155 1.83021 2.32718 3.46857 Alpha virt. eigenvalues -- 3.64358 3.64358 3.87016 3.87016 3.93157 Alpha virt. eigenvalues -- 3.93157 4.19383 4.19383 5.06006 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193 1 1 F 1S 0.70506 0.70512 -0.15806 -0.16950 0.00000 2 2S 0.00996 0.01032 0.34172 0.37582 0.00000 3 3S -0.00150 -0.00297 0.35072 0.43313 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47110 6 4PZ -0.00079 -0.00059 -0.07190 0.06226 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.30003 9 5PZ 0.00025 0.00125 -0.03332 0.02079 0.00000 10 6D 0 -0.00025 -0.00039 0.01258 -0.00392 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01199 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.70506 -0.70512 -0.15806 0.16950 0.00000 16 2S 0.00996 -0.01032 0.34172 -0.37582 0.00000 17 3S -0.00150 0.00297 0.35072 -0.43313 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.47110 20 4PZ 0.00079 -0.00059 0.07190 0.06226 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.30003 23 5PZ -0.00025 0.00125 0.03332 0.02079 0.00000 24 6D 0 -0.00025 0.00039 0.01258 0.00392 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01199 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-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 -- -0.81193 -0.75340 -0.65797 -0.65797 0.11569 1 1 F 1S 0.00000 -0.03668 0.00000 0.00000 0.05242 2 2S 0.00000 0.09173 0.00000 0.00000 -0.11986 3 3S 0.00000 0.14745 0.00000 0.00000 -0.30464 4 4PX 0.47110 0.00000 0.51610 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.51610 0.00000 6 4PZ 0.00000 0.44624 0.00000 0.00000 0.50395 7 5PX 0.30003 0.00000 0.34805 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.34805 0.00000 9 5PZ 0.00000 0.29107 0.00000 0.00000 0.57862 10 6D 0 0.00000 -0.02665 0.00000 0.00000 0.01054 11 6D+1 -0.01199 0.00000 -0.00038 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 -0.00038 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 -0.03668 0.00000 0.00000 -0.05242 16 2S 0.00000 0.09173 0.00000 0.00000 0.11986 17 3S 0.00000 0.14745 0.00000 0.00000 0.30464 18 4PX 0.47110 0.00000 -0.51610 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 -0.51610 0.00000 20 4PZ 0.00000 -0.44624 0.00000 0.00000 0.50395 21 5PX 0.30003 0.00000 -0.34805 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 -0.34805 0.00000 23 5PZ 0.00000 -0.29107 0.00000 0.00000 0.57862 24 6D 0 0.00000 -0.02665 0.00000 0.00000 -0.01054 25 6D+1 0.01199 0.00000 -0.00038 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.00038 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 1.31296 1.31296 1.34585 1.49659 1.49659 1 1 F 1S 0.00000 0.00000 0.04231 0.00000 0.00000 2 2S 0.00000 0.00000 -0.22693 0.00000 0.00000 3 3S 0.00000 0.00000 -0.26667 0.00000 0.00000 4 4PX 0.00000 0.65770 0.00000 0.00000 -0.63617 5 4PY 0.65770 0.00000 0.00000 -0.63617 0.00000 6 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000 7 5PX 0.00000 -0.64274 0.00000 0.00000 0.91125 8 5PY -0.64274 0.00000 0.00000 0.91125 0.00000 9 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.00799 0.00000 0.00000 11 6D+1 0.00000 0.01241 0.00000 0.00000 0.03150 12 6D-1 0.01241 0.00000 0.00000 0.03150 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 -0.04231 0.00000 0.00000 16 2S 0.00000 0.00000 0.22693 0.00000 0.00000 17 3S 0.00000 0.00000 0.26667 0.00000 0.00000 18 4PX 0.00000 0.65770 0.00000 0.00000 0.63617 19 4PY 0.65770 0.00000 0.00000 0.63617 0.00000 20 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000 21 5PX 0.00000 -0.64274 0.00000 0.00000 -0.91125 22 5PY -0.64274 0.00000 0.00000 -0.91125 0.00000 23 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00799 0.00000 0.00000 25 6D+1 0.00000 -0.01241 0.00000 0.00000 0.03150 26 6D-1 -0.01241 0.00000 0.00000 0.03150 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (SGG)--V (SGG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 1.57155 1.83021 2.32718 3.46857 3.64358 1 1 F 1S 0.03621 -0.05651 0.01194 0.01082 0.00000 2 2S -0.63154 0.90590 -1.23536 -0.04051 0.00000 3 3S 0.71506 -0.69164 1.89602 -0.01868 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.02329 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.54735 -0.44751 0.14999 0.13193 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.06904 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.60304 0.38037 -0.94145 -0.05071 0.00000 10 6D 0 0.04441 0.07731 -0.10115 0.67037 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.69628 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.03621 -0.05651 -0.01194 0.01082 0.00000 16 2S -0.63154 0.90590 1.23536 -0.04051 0.00000 17 3S 0.71506 -0.69164 -1.89602 -0.01868 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 -0.02329 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.54735 0.44751 0.14999 -0.13193 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.06904 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ -0.60304 -0.38037 -0.94145 0.05071 0.00000 24 6D 0 0.04441 0.07731 0.10115 0.67037 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.69628 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 3.64358 3.87016 3.87016 3.93157 3.93157 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 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.02329 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.06904 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.69628 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.70586 0.00000 0.70837 0.00000 14 6D-2 0.00000 0.00000 0.70586 0.00000 0.70837 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.02329 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.06904 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.69628 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.70586 0.00000 -0.70837 0.00000 28 6D-2 0.00000 0.00000 0.70586 0.00000 -0.70837 26 27 28 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 4.19383 4.19383 5.06006 1 1 F 1S 0.00000 0.00000 -0.02331 2 2S 0.00000 0.00000 -0.47230 3 3S 0.00000 0.00000 0.99057 4 4PX 0.06279 0.00000 0.00000 5 4PY 0.00000 0.06279 0.00000 6 4PZ 0.00000 0.00000 0.05484 7 5PX -0.14596 0.00000 0.00000 8 5PY 0.00000 -0.14596 0.00000 9 5PZ 0.00000 0.00000 -0.70595 10 6D 0 0.00000 0.00000 0.79450 11 6D+1 0.72399 0.00000 0.00000 12 6D-1 0.00000 0.72399 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.02331 16 2S 0.00000 0.00000 0.47230 17 3S 0.00000 0.00000 -0.99057 18 4PX -0.06279 0.00000 0.00000 19 4PY 0.00000 -0.06279 0.00000 20 4PZ 0.00000 0.00000 0.05484 21 5PX 0.14596 0.00000 0.00000 22 5PY 0.00000 0.14596 0.00000 23 5PZ 0.00000 0.00000 -0.70595 24 6D 0 0.00000 0.00000 -0.79450 25 6D+1 0.72399 0.00000 0.00000 26 6D-1 0.00000 0.72399 0.00000 27 6D+2 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 F 1S 1.04936 2 2S -0.10678 0.26663 3 3S -0.13741 0.29611 0.33236 4 4PX 0.00000 0.00000 0.00000 0.48829 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48829 6 4PZ -0.01653 0.03975 0.06755 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.32097 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32097 9 5PZ -0.00787 0.02314 0.04023 0.00000 0.00000 10 6D 0 -0.00079 0.00037 -0.00122 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.00585 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00585 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S -0.00248 0.00607 0.01361 0.00000 0.00000 16 2S 0.00607 -0.01606 -0.02940 0.00000 0.00000 17 3S 0.01361 -0.02940 -0.04287 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.04441 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.04441 20 4PZ -0.00541 0.00704 -0.01361 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.03828 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.03828 23 5PZ 0.00259 -0.00749 -0.02223 0.00000 0.00000 24 6D 0 -0.00158 0.00333 0.00218 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00545 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00545 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.20818 7 5PX 0.00000 0.21116 8 5PY 0.00000 0.00000 0.21116 9 5PZ 0.13358 0.00000 0.00000 0.08626 10 6D 0 -0.01304 0.00000 0.00000 -0.00826 0.00088 11 6D+1 0.00000 -0.00373 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00373 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00541 0.00000 0.00000 -0.00259 -0.00158 16 2S -0.00704 0.00000 0.00000 0.00749 0.00333 17 3S 0.01361 0.00000 0.00000 0.02223 0.00218 18 4PX 0.00000 -0.03828 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.03828 0.00000 0.00000 20 4PZ -0.20043 0.00000 0.00000 -0.13099 0.01255 21 5PX 0.00000 -0.03112 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.03112 0.00000 0.00000 23 5PZ -0.13099 0.00000 0.00000 -0.08540 0.00809 24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085 25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00014 12 6D-1 0.00000 0.00014 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936 16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741 18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079 25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.26663 17 3S 0.29611 0.33236 18 4PX 0.00000 0.00000 0.48829 19 4PY 0.00000 0.00000 0.00000 0.48829 20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818 21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000 23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358 24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304 25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.21116 22 5PY 0.00000 0.21116 23 5PZ 0.00000 0.00000 0.08626 24 6D 0 0.00000 0.00000 0.00826 0.00088 25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014 26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00014 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 F 1S 1.04936 2 2S -0.10678 0.26663 3 3S -0.13741 0.29611 0.33236 4 4PX 0.00000 0.00000 0.00000 0.48829 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48829 6 4PZ -0.01653 0.03975 0.06755 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.32097 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32097 9 5PZ -0.00787 0.02314 0.04023 0.00000 0.00000 10 6D 0 -0.00079 0.00037 -0.00122 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.00585 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00585 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S -0.00248 0.00607 0.01361 0.00000 0.00000 16 2S 0.00607 -0.01606 -0.02940 0.00000 0.00000 17 3S 0.01361 -0.02940 -0.04287 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.04441 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.04441 20 4PZ -0.00541 0.00704 -0.01361 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.03828 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.03828 23 5PZ 0.00259 -0.00749 -0.02223 0.00000 0.00000 24 6D 0 -0.00158 0.00333 0.00218 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00545 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00545 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.20818 7 5PX 0.00000 0.21116 8 5PY 0.00000 0.00000 0.21116 9 5PZ 0.13358 0.00000 0.00000 0.08626 10 6D 0 -0.01304 0.00000 0.00000 -0.00826 0.00088 11 6D+1 0.00000 -0.00373 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00373 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00541 0.00000 0.00000 -0.00259 -0.00158 16 2S -0.00704 0.00000 0.00000 0.00749 0.00333 17 3S 0.01361 0.00000 0.00000 0.02223 0.00218 18 4PX 0.00000 -0.03828 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.03828 0.00000 0.00000 20 4PZ -0.20043 0.00000 0.00000 -0.13099 0.01255 21 5PX 0.00000 -0.03112 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.03112 0.00000 0.00000 23 5PZ -0.13099 0.00000 0.00000 -0.08540 0.00809 24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085 25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00014 12 6D-1 0.00000 0.00014 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936 16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741 18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079 25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.26663 17 3S 0.29611 0.33236 18 4PX 0.00000 0.00000 0.48829 19 4PY 0.00000 0.00000 0.00000 0.48829 20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818 21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000 23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358 24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304 25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.21116 22 5PY 0.00000 0.21116 23 5PZ 0.00000 0.00000 0.08626 24 6D 0 0.00000 0.00000 0.00826 0.00088 25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014 26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00014 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.09871 2 2S -0.04941 0.53326 3 3S -0.05085 0.46756 0.66472 4 4PX 0.00000 0.00000 0.00000 0.97659 5 4PY 0.00000 0.00000 0.00000 0.00000 0.97659 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31478 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31478 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.00038 0.00000 0.00000 16 2S 0.00000 -0.00041 -0.00602 0.00000 0.00000 17 3S 0.00038 -0.00602 -0.02244 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00048 20 4PZ -0.00001 0.00035 -0.00286 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.00543 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00543 23 5PZ 0.00026 -0.00422 -0.02050 0.00000 0.00000 24 6D 0 0.00000 0.00024 0.00034 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00015 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.41636 7 5PX 0.00000 0.42232 8 5PY 0.00000 0.00000 0.42232 9 5PZ 0.13100 0.00000 0.00000 0.17253 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00177 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S -0.00001 0.00000 0.00000 0.00026 0.00000 16 2S 0.00035 0.00000 0.00000 -0.00422 0.00024 17 3S -0.00286 0.00000 0.00000 -0.02050 0.00034 18 4PX 0.00000 -0.00543 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.00543 0.00000 0.00000 20 4PZ 0.01853 0.00000 0.00000 0.05307 0.00166 21 5PX 0.00000 -0.01886 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.01886 0.00000 0.00000 23 5PZ 0.05307 0.00000 0.00000 0.07183 0.00149 24 6D 0 0.00166 0.00000 0.00000 0.00149 0.00017 25 6D+1 0.00000 0.00057 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00057 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00029 12 6D-1 0.00000 0.00029 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09871 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04941 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05085 18 4PX 0.00015 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00015 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00057 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00057 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.53326 17 3S 0.46756 0.66472 18 4PX 0.00000 0.00000 0.97659 19 4PY 0.00000 0.00000 0.00000 0.97659 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41636 21 5PX 0.00000 0.00000 0.31478 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.31478 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13100 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.42232 22 5PY 0.00000 0.42232 23 5PZ 0.00000 0.00000 0.17253 24 6D 0 0.00000 0.00000 0.00000 0.00177 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00029 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00029 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99909 0.99954 0.99954 0.00000 2 2S 0.94136 0.47068 0.47068 0.00000 3 3S 1.03033 0.51516 0.51516 0.00000 4 4PX 1.28560 0.64280 0.64280 0.00000 5 4PY 1.28560 0.64280 0.64280 0.00000 6 4PZ 0.61811 0.30906 0.30906 0.00000 7 5PX 0.71338 0.35669 0.35669 0.00000 8 5PY 0.71338 0.35669 0.35669 0.00000 9 5PZ 0.40544 0.20272 0.20272 0.00000 10 6D 0 0.00567 0.00284 0.00284 0.00000 11 6D+1 0.00102 0.00051 0.00051 0.00000 12 6D-1 0.00102 0.00051 0.00051 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 1.99909 0.99954 0.99954 0.00000 16 2S 0.94136 0.47068 0.47068 0.00000 17 3S 1.03033 0.51516 0.51516 0.00000 18 4PX 1.28560 0.64280 0.64280 0.00000 19 4PY 1.28560 0.64280 0.64280 0.00000 20 4PZ 0.61811 0.30906 0.30906 0.00000 21 5PX 0.71338 0.35669 0.35669 0.00000 22 5PY 0.71338 0.35669 0.35669 0.00000 23 5PZ 0.40544 0.20272 0.20272 0.00000 24 6D 0 0.00567 0.00284 0.00284 0.00000 25 6D+1 0.00102 0.00051 0.00051 0.00000 26 6D-1 0.00102 0.00051 0.00051 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 F 8.941432 0.058568 2 F 0.058568 8.941432 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): = 51.3896 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= -9.3475 YY= -9.3475 ZZ= -8.7892 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1861 YY= -0.1861 ZZ= 0.3722 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.9290 YYYY= -4.9290 ZZZZ= -27.9153 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6430 XXZZ= -6.1274 YYZZ= -6.1274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.088304452486D+01 E-N=-5.380889578920D+02 KE= 1.986024945361D+02 Symmetry AG KE= 8.814814746713D+01 Symmetry B1G KE= 2.370562085780D-35 Symmetry B2G KE= 7.364857832530D+00 Symmetry B3G KE= 7.364857832530D+00 Symmetry AU KE= 4.536761601291D-35 Symmetry B1U KE= 8.335794405753D+01 Symmetry B2U KE= 6.183343673183D+00 Symmetry B3U KE= 6.183343673183D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -26.430318 37.256054 2 (SGU)--O -26.430060 37.257764 3 (SGG)--O -1.780662 3.686053 4 (SGU)--O -1.493170 4.421208 5 (PIU)--O -0.811928 3.091672 6 (PIU)--O -0.811928 3.091672 7 (SGG)--O -0.753402 3.131967 8 (PIG)--O -0.657970 3.682429 9 (PIG)--O -0.657970 3.682429 10 (SGU)--V 0.115687 4.151279 11 (PIU)--V 1.312964 4.511268 12 (PIU)--V 1.312964 4.511268 13 (SGU)--V 1.345851 4.461820 14 (PIG)--V 1.496585 4.280540 15 (PIG)--V 1.496585 4.280540 16 (SGG)--V 1.571554 4.774177 17 (SGG)--V 1.830208 5.722312 18 (SGU)--V 2.327185 5.068747 19 (SGG)--V 3.468569 5.454530 20 (PIU)--V 3.643576 5.500007 21 (PIU)--V 3.643576 5.500007 22 (DLTG)--V 3.870157 5.707276 23 (DLTG)--V 3.870157 5.707276 24 (DLTU)--V 3.931570 5.772957 25 (DLTU)--V 3.931570 5.772957 26 (PIG)--V 4.193826 6.097452 27 (PIG)--V 4.193826 6.097452 28 (SGU)--V 5.060059 7.084221 Total kinetic energy from orbitals= 1.986024945361D+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 Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F2\LOOS\25-Mar-2019\0\\# p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio n=ES64L-G09RevD.01\State=1-SGG\HF=-198.687595\MP2=-199.078884\MP3=-199 .0810819\PUHF=-198.687595\PMP2-0=-199.078884\MP4SDQ=-199.0877456\CCSD= -199.0875878\CCSD(T)=-199.096053\RMSD=6.121e-09\PG=D*H [C*(F1.F1)]\\@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:55:09 2019.