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/42960/Gau-10110.inp" -scrdir="/mnt/beegfs/tmpdir/42960/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10111. 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 3-Apr-2019 ****************************************** ----------------------------------------- #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 Wed Apr 3 23:27:47 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 Apr 3 23:27:48 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 Apr 3 23:27:48 2019, MaxMem= 33554432 cpu: 0.0 (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: 2 primitive shells out of 25 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 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 0.000000000000 0.3897000000D+00 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.9863000000D-01 0.1000000000D+01 Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.3471000000D+00 0.1000000000D+01 Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.8502000000D-01 0.1000000000D+01 Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.1640000000D+01 0.1000000000D+01 Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.4640000000D+00 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 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 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 0 symmetry adapted basis functions of AU symmetry. There are 3 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. 23 basis functions, 43 primitive gaussians, 25 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 Apr 3 23:27:48 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= 23 RedAO= T EigKep= 2.90D-01 NBF= 8 2 2 2 0 3 3 3 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 Leave Link 302 at Wed Apr 3 23:27:48 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:27:48 2019, MaxMem= 33554432 cpu: 0.1 (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= -99.2368621300163 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) Leave Link 401 at Wed Apr 3 23:27:49 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=891095. IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 LenX= 33519322 LenY= 33518256 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= 276 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= -99.3665864725840 DIIS: error= 5.43D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -99.3665864725840 IErMin= 1 ErrMin= 5.43D-02 ErrMax= 5.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 2.96D-02 IDIUse=3 WtCom= 4.57D-01 WtEn= 5.43D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.502 Goal= None Shift= 0.000 GapD= 0.502 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.13D-03 MaxDP=7.20D-02 OVMax= 1.04D-01 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.3742025778936 Delta-E= -0.007616105310 Rises=F Damp=F DIIS: error= 1.93D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -99.3742025778936 IErMin= 2 ErrMin= 1.93D-02 ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-03 BMatP= 2.96D-02 IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-01 Coeff-Com: 0.205D+00 0.795D+00 Coeff-En: 0.155D+00 0.845D+00 Coeff: 0.195D+00 0.805D+00 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=2.84D-03 MaxDP=4.70D-02 DE=-7.62D-03 OVMax= 6.10D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.3766653056820 Delta-E= -0.002462727788 Rises=F Damp=F DIIS: error= 8.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -99.3766653056820 IErMin= 3 ErrMin= 8.18D-03 ErrMax= 8.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-04 BMatP= 3.72D-03 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.18D-02 Coeff-Com: -0.221D-01 0.225D+00 0.797D+00 Coeff-En: 0.000D+00 0.152D+00 0.848D+00 Coeff: -0.203D-01 0.219D+00 0.801D+00 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=9.59D-04 MaxDP=1.68D-02 DE=-2.46D-03 OVMax= 2.18D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.3770614742885 Delta-E= -0.000396168606 Rises=F Damp=F DIIS: error= 8.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -99.3770614742885 IErMin= 4 ErrMin= 8.50D-04 ErrMax= 8.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-06 BMatP= 4.33D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.50D-03 Coeff-Com: -0.781D-02 0.183D-01 0.165D+00 0.824D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.774D-02 0.182D-01 0.164D+00 0.825D+00 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=2.57D-03 DE=-3.96D-04 OVMax= 2.92D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.3770686888077 Delta-E= -0.000007214519 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -99.3770686888077 IErMin= 5 ErrMin= 8.69D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 7.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.159D-01-0.501D-01 0.179D-01 0.105D+01 Coeff: 0.116D-02-0.159D-01-0.501D-01 0.179D-01 0.105D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=2.60D-04 DE=-7.21D-06 OVMax= 3.31D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.3770688395501 Delta-E= -0.000000150742 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -99.3770688395501 IErMin= 6 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04 0.149D-02 0.372D-02-0.126D-01-0.370D-01 0.104D+01 Coeff: -0.763D-04 0.149D-02 0.372D-02-0.126D-01-0.370D-01 0.104D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.65D-05 DE=-1.51D-07 OVMax= 2.93D-05 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.3770688404608 Delta-E= -0.000000000911 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -99.3770688404608 IErMin= 7 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-05 0.227D-04 0.161D-03 0.224D-02-0.154D-01-0.206D+00 Coeff-Com: 0.122D+01 Coeff: -0.687D-05 0.227D-04 0.161D-03 0.224D-02-0.154D-01-0.206D+00 Coeff: 0.122D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.97D-06 DE=-9.11D-10 OVMax= 2.69D-06 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.3770688404700 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -99.3770688404700 IErMin= 8 ErrMin= 2.21D-08 ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-15 BMatP= 6.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-06 0.286D-05-0.328D-05-0.272D-03 0.141D-02 0.239D-01 Coeff-Com: -0.151D+00 0.113D+01 Coeff: 0.433D-06 0.286D-05-0.328D-05-0.272D-03 0.141D-02 0.239D-01 Coeff: -0.151D+00 0.113D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=3.81D-08 DE=-9.24D-12 OVMax= 4.99D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -99.3770688405 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0006 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 9.931783212313D+01 PE=-2.384473038164D+02 EE= 3.975240285284D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Apr 3 23:27:49 2019, MaxMem= 33554432 cpu: 0.3 (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= 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 4.40D-05 Largest core mixing into a valence orbital is 1.45D-05 Largest valence mixing into a core orbital is 6.07D-05 Largest core mixing into a valence orbital is 3.12D-05 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 3 NVA= 18 NVB= 19 Singles contribution to E2= -0.2977538434D-02 Leave Link 801 at Wed Apr 3 23:27:49 2019, MaxMem= 33554432 cpu: 0.3 (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= 33380634 LASXX= 2304 LTotXX= 2304 LenRXX= 2304 LTotAB= 2842 MaxLAS= 28600 LenRXY= 28600 NonZer= 32032 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 751800 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= 33380634 LASXX= 1792 LTotXX= 1792 LenRXX= 21450 LTotAB= 1475 MaxLAS= 21450 LenRXY= 1475 NonZer= 24024 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 743821 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 = 0.5193843903D-02 E2= -0.2673004805D-01 alpha-beta T2 = 0.2227514782D-01 E2= -0.1162409980D+00 beta-beta T2 = 0.2574250365D-02 E2= -0.1280816219D-01 ANorm= 0.1015317884D+01 E2 = -0.1587567466D+00 EUMP2 = -0.99535825587112D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.99377068840D+02 E(PMP2)= -0.99535825587D+02 Leave Link 804 at Wed Apr 3 23:27:50 2019, MaxMem= 33554432 cpu: 0.2 (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=862803. 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= 276 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)= 0.11456962D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.9638049D-03 conv= 1.00D-05. RLE energy= -0.1574129172 E3= -0.10097418D-01 EROMP3= -0.99545923005D+02 E4(SDQ)= -0.15955753D-02 ROMP4(SDQ)= -0.99547518580D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15740087 E(Corr)= -99.534469707 NORM(A)= 0.10150161D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.7371175D-02 conv= 1.00D-05. RLE energy= -0.1587271594 DE(Corr)= -0.16726793 E(CORR)= -99.544336770 Delta=-9.87D-03 NORM(A)= 0.10152568D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.8699069D-02 conv= 1.00D-05. RLE energy= -0.1611515867 DE(Corr)= -0.16759420 E(CORR)= -99.544663043 Delta=-3.26D-04 NORM(A)= 0.10158374D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.4307252D-02 conv= 1.00D-05. RLE energy= -0.1875477015 DE(Corr)= -0.16815352 E(CORR)= -99.545222363 Delta=-5.59D-04 NORM(A)= 0.10275865D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1605914D-01 conv= 1.00D-05. RLE energy= -0.1682337021 DE(Corr)= -0.17495066 E(CORR)= -99.552019498 Delta=-6.80D-03 NORM(A)= 0.10180428D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.6892115D-02 conv= 1.00D-05. RLE energy= -0.1706238358 DE(Corr)= -0.16998703 E(CORR)= -99.547055874 Delta= 4.96D-03 NORM(A)= 0.10189828D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.7898553D-04 conv= 1.00D-05. RLE energy= -0.1706229617 DE(Corr)= -0.17062288 E(CORR)= -99.547691722 Delta=-6.36D-04 NORM(A)= 0.10189846D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.7232876D-04 conv= 1.00D-05. RLE energy= -0.1706214231 DE(Corr)= -0.17062327 E(CORR)= -99.547692111 Delta=-3.89D-07 NORM(A)= 0.10189817D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.0652595D-05 conv= 1.00D-05. RLE energy= -0.1706222007 DE(Corr)= -0.17062169 E(CORR)= -99.547690529 Delta= 1.58D-06 NORM(A)= 0.10189822D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0849928D-05 conv= 1.00D-05. RLE energy= -0.1706222195 DE(Corr)= -0.17062216 E(CORR)= -99.547691002 Delta=-4.73D-07 NORM(A)= 0.10189822D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.6375318D-06 conv= 1.00D-05. RLE energy= -0.1706222209 DE(Corr)= -0.17062220 E(CORR)= -99.547691039 Delta=-3.66D-08 NORM(A)= 0.10189823D+01 CI/CC converged in 11 iterations to DelEn=-3.66D-08 Conv= 1.00D-07 ErrA1= 2.64D-06 Conv= 1.00D-05 Largest amplitude= 3.82D-02 Time for triples= 9.46 seconds. T4(CCSD)= -0.26205674D-02 T5(CCSD)= 0.27118381D-03 CCSD(T)= -0.99550040422D+02 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:28:23 2019, MaxMem= 33554432 cpu: 14.0 (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 (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (T2G) (EG) (T2G) (T2G) (EG) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -26.42205 -1.67048 -0.83547 -0.72992 -0.72992 Alpha virt. eigenvalues -- 0.22445 0.22790 0.23799 0.23799 1.27721 Alpha virt. eigenvalues -- 1.28877 1.28877 1.32157 1.32157 1.53461 Alpha virt. eigenvalues -- 1.60112 1.60112 2.19301 4.69592 4.71910 Alpha virt. eigenvalues -- 4.71910 4.78973 4.78973 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O O Eigenvalues -- -26.42205 -1.67048 -0.83547 -0.72992 -0.72992 1 1 F 1S 0.99721 -0.23403 0.00000 0.00000 0.00000 2 2S 0.01435 0.52086 0.00000 0.00000 0.00000 3 3S -0.00364 0.55119 0.00000 0.00000 0.00000 4 4S 0.00103 0.01784 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.68865 0.00000 6 5PY 0.00000 0.00000 0.68865 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.71464 8 6PX 0.00000 0.00000 0.00000 0.44136 0.00000 9 6PY 0.00000 0.00000 0.44136 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.42264 11 7PX 0.00000 0.00000 0.00000 0.04600 0.00000 12 7PY 0.00000 0.00000 0.04600 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.02140 14 8D 0 -0.00030 -0.00035 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 -0.00002 -0.00316 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 6 7 8 9 10 (A1G)--V V V V (T2G)--V Eigenvalues -- 0.22445 0.22790 0.23799 0.23799 1.27721 1 1 F 1S 0.07521 0.00000 0.00000 0.00000 -0.00002 2 2S -0.08192 0.00000 0.00000 0.00000 -0.02873 3 3S -0.81216 0.00000 0.00000 0.00000 0.04509 4 4S 1.39797 0.00000 0.00000 0.00000 -0.02114 5 5PX 0.00000 0.00000 -0.17338 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.17338 0.00000 7 5PZ 0.00000 -0.15136 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 -0.33827 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.33827 0.00000 10 6PZ 0.00000 -0.32417 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 1.13046 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.13046 0.00000 13 7PZ 0.00000 1.13138 0.00000 0.00000 0.00000 14 8D 0 -0.00348 0.00000 0.00000 0.00000 -0.02226 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 0.00687 0.00000 0.00000 0.00000 1.01120 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 11 12 13 14 15 (T2G)--V (T2G)--V (T2G)--V (T2G)--V V Eigenvalues -- 1.28877 1.28877 1.32157 1.32157 1.53461 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 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 -0.91882 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.30556 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.50346 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 -0.02233 0.00000 0.00000 0.00000 16 8D-1 -0.02233 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.02263 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.02263 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 1.01141 0.00000 0.00000 0.00000 21 9D-1 1.01141 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 1.01156 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 1.01156 0.00000 16 17 18 19 20 V V (T2G)--V (EG)--V (T2G)--V Eigenvalues -- 1.60112 1.60112 2.19301 4.69592 4.71910 1 1 F 1S 0.00000 0.00000 0.05503 0.00071 0.00000 2 2S 0.00000 0.00000 -1.75372 -0.01046 0.00000 3 3S 0.00000 0.00000 2.21945 0.01104 0.00000 4 4S 0.00000 0.00000 -0.79704 -0.00070 0.00000 5 5PX -0.93464 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.93464 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 1.29575 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 1.29575 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.50389 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.50389 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 -0.00656 1.16982 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.16985 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 -0.01432 -0.58842 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.58829 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 21 22 23 (T2G)--V (EG)--V (T2G)--V Eigenvalues -- 4.71910 4.78973 4.78973 1 1 F 1S 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 1.16985 0.00000 0.00000 17 8D+2 0.00000 1.16984 0.00000 18 8D-2 0.00000 0.00000 1.16984 19 9D 0 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 21 9D-1 -0.58829 0.00000 0.00000 22 9D+2 0.00000 -0.58803 0.00000 23 9D-2 0.00000 0.00000 -0.58803 Alpha Density Matrix: 1 2 3 4 5 1 1 F 1S 1.04920 2 2S -0.10758 0.27150 3 3S 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0.00000 0.51071 8 6PX 0.00000 0.00000 0.19480 9 6PY 0.30394 0.00000 0.00000 0.19480 10 6PZ 0.00000 0.30204 0.00000 0.00000 0.17863 11 7PX 0.00000 0.00000 0.02030 0.00000 0.00000 12 7PY 0.03167 0.00000 0.00000 0.02030 0.00000 13 7PZ 0.00000 0.01529 0.00000 0.00000 0.00904 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 11 12 13 14 15 11 7PX 0.00212 12 7PY 0.00000 0.00212 13 7PZ 0.00000 0.00000 0.00046 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 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 21 22 23 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 F 1S 1.04920 2 2S -0.10758 0.27150 3 3S -0.13262 0.28704 0.30382 4 4S -0.00315 0.00931 0.00983 0.00032 5 5PX 0.00000 0.00000 0.00000 0.00000 0.47423 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 0.30394 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 0.03167 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 -0.00021 -0.00019 -0.00019 -0.00001 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 0.00072 -0.00165 -0.00174 -0.00006 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 6 7 8 9 10 6 5PY 0.47423 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 0.19480 9 6PY 0.30394 0.00000 0.00000 0.19480 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.02030 0.00000 0.00000 12 7PY 0.03167 0.00000 0.00000 0.02030 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 11 12 13 14 15 11 7PX 0.00212 12 7PY 0.00000 0.00212 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 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 21 22 23 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.09840 2 2S -0.04979 0.54301 3 3S -0.04908 0.45325 0.60765 4 4S -0.00043 0.00704 0.01415 0.00064 5 5PX 0.00000 0.00000 0.00000 0.00000 0.94847 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 0.29807 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 0.00789 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 6 7 8 9 10 6 5PY 0.94847 7 5PZ 0.00000 0.51071 8 6PX 0.00000 0.00000 0.38960 9 6PY 0.29807 0.00000 0.00000 0.38960 10 6PZ 0.00000 0.14810 0.00000 0.00000 0.17863 11 7PX 0.00000 0.00000 0.02289 0.00000 0.00000 12 7PY 0.00789 0.00000 0.00000 0.02289 0.00000 13 7PZ 0.00000 0.00190 0.00000 0.00000 0.00510 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 11 12 13 14 15 11 7PX 0.00423 12 7PY 0.00000 0.00423 13 7PZ 0.00000 0.00000 0.00046 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 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 0.00002 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 21 22 23 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99911 0.99955 0.99955 0.00000 2 2S 0.95351 0.47676 0.47676 0.00000 3 3S 1.02597 0.51298 0.51298 0.00000 4 4S 0.02139 0.01069 0.01069 0.00000 5 5PX 1.25443 0.62722 0.62722 0.00000 6 5PY 1.25443 0.62722 0.62722 0.00000 7 5PZ 0.66071 0.66071 0.00000 0.66071 8 6PX 0.71056 0.35528 0.35528 0.00000 9 6PY 0.71056 0.35528 0.35528 0.00000 10 6PZ 0.33183 0.33183 0.00000 0.33183 11 7PX 0.03501 0.01750 0.01750 0.00000 12 7PY 0.03501 0.01750 0.01750 0.00000 13 7PZ 0.00746 0.00746 0.00000 0.00746 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 0.00002 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 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): = 10.3333 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= -4.9480 YY= -4.9480 ZZ= -4.0026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3151 YY= -0.3151 ZZ= 0.6303 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= -3.1019 YYYY= -3.1019 ZZZZ= -2.0802 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0340 XXZZ= -0.8637 YYZZ= -0.8637 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.384473038246D+02 KE= 9.931783212313D+01 Symmetry AG KE= 8.270715990940D+01 Symmetry B1G KE= 3.747881857599D-54 Symmetry B2G KE= 2.292812116591D-37 Symmetry B3G KE= 2.292812116591D-37 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.468914639154D+00 Symmetry B2U KE= 6.570878787291D+00 Symmetry B3U KE= 6.570878787291D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -26.422046 37.261740 2 (A1G)--O -1.670482 4.091839 3 O -0.835474 3.285439 4 O -0.729925 3.285439 5 O -0.729925 3.468915 6 (A1G)--V 0.224449 0.608792 7 V 0.227898 0.402483 8 V 0.237989 0.455373 9 V 0.237989 0.455373 10 (T2G)--V 1.277212 1.605496 11 (T2G)--V 1.288773 1.604768 12 (T2G)--V 1.288773 1.604768 13 (T2G)--V 1.321565 1.604533 14 (T2G)--V 1.321565 1.604533 15 V 1.534606 4.446677 16 V 1.601119 4.577262 17 V 1.601119 4.577262 18 (T2G)--V 2.193009 5.503227 19 (EG)--V 4.695916 6.608063 20 (T2G)--V 4.719102 6.608234 21 (T2G)--V 4.719102 6.608234 22 (EG)--V 4.789730 6.608470 23 (T2G)--V 4.789730 6.608470 Total kinetic energy from orbitals= 1.027867467623D+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 -2.999670 -2.999670 5.999341 -------------------------------------------------------- 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 -2.9997 -1506.511 -537.561 -502.518 1.0000 0.0000 0.0000 1 F(19) Bbb -2.9997 -1506.511 -537.561 -502.518 0.0000 1.0000 0.0000 Bcc 5.9993 3013.023 1075.121 1005.036 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 3 23:28:24 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\F1(2)\LOOS\03-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES 64L-G09RevD.01\HF=-99.3770688\MP2=-99.5358256\MP3=-99.545923\PUHF=-99. 3770688\PMP2-0=-99.5358256\MP4SDQ=-99.5475186\CCSD=-99.547691\CCSD(T)= -99.5500404\RMSD=3.037e-09\PG=OH [O(F1)]\\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 16.4 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:28:24 2019.