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/42961/Gau-10218.inp" -scrdir="/mnt/beegfs/tmpdir/42961/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10219. 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-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=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 23:35:27 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 23:35:27 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 23:35:27 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 30 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6645000000D+03 -0.3735980873D-04 0.1875000000D+03 -0.1277472297D-02 0.6062000000D+02 -0.1082201399D-01 0.2142000000D+02 -0.7004820894D-01 0.7950000000D+01 -0.1697466078D+00 0.8815000000D+00 0.1073026608D+01 Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2257000000D+01 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.3041000000D+00 0.1000000000D+01 Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.9158000000D-01 0.1000000000D+01 Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.9132000000D+00 0.1000000000D+01 Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.2672000000D+00 0.1000000000D+01 Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.7361000000D-01 0.1000000000D+01 Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.3107000000D+01 0.1000000000D+01 Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.8550000000D+00 0.1000000000D+01 Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.2920000000D+00 0.1000000000D+01 Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.1917000000D+01 0.1000000000D+01 Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.7240000000D+00 0.1000000000D+01 There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 3 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 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 3 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 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 46 basis functions, 72 primitive gaussians, 55 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 23:35:27 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= 46 RedAO= T EigKep= 9.85D-02 NBF= 11 3 3 3 2 8 8 8 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 Leave Link 302 at Wed Apr 3 23:35:28 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:35:28 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+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= -99.2640883720857 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) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Leave Link 401 at Wed Apr 3 23:35:28 2019, MaxMem= 33554432 cpu: 0.3 (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=2573764. IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 LenX= 33365414 LenY= 33361948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -99.3867264496358 DIIS: error= 7.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -99.3867264496358 IErMin= 1 ErrMin= 7.80D-02 ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 8.74D-02 IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.465 Goal= None Shift= 0.000 GapD= 0.465 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.11D-03 MaxDP=4.63D-02 OVMax= 9.87D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.3999477244551 Delta-E= -0.013221274819 Rises=F Damp=F DIIS: error= 1.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -99.3999477244551 IErMin= 2 ErrMin= 1.68D-02 ErrMax= 1.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 8.74D-02 IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01 Coeff-Com: 0.354D-01 0.965D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.294D-01 0.971D+00 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=3.89D-02 DE=-1.32D-02 OVMax= 7.11D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4009277905406 Delta-E= -0.000980066086 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -99.4009277905406 IErMin= 3 ErrMin= 1.32D-02 ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.47D-03 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: -0.238D-01 0.389D+00 0.635D+00 Coeff-En: 0.000D+00 0.394D+00 0.606D+00 Coeff: -0.206D-01 0.390D+00 0.631D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=6.94D-04 MaxDP=2.09D-02 DE=-9.80D-04 OVMax= 3.66D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4020710867368 Delta-E= -0.001143296196 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -99.4020710867368 IErMin= 4 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: -0.616D-02 0.734D-01 0.155D+00 0.778D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.609D-02 0.724D-01 0.153D+00 0.780D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=9.86D-05 MaxDP=2.82D-03 DE=-1.14D-03 OVMax= 4.39D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4020825797270 Delta-E= -0.000011492990 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -99.4020825797270 IErMin= 5 ErrMin= 2.03D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 1.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.157D-02-0.275D-01-0.466D-01 0.550D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.821D-01 0.918D+00 Coeff: 0.157D-02-0.274D-01-0.465D-01 0.551D-01 0.102D+01 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=5.20D-04 DE=-1.15D-05 OVMax= 8.57D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4020831291722 Delta-E= -0.000000549445 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -99.4020831291722 IErMin= 6 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 4.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.109D-02-0.317D-02-0.329D-01 0.421D-01 0.995D+00 Coeff: 0.140D-03-0.109D-02-0.317D-02-0.329D-01 0.421D-01 0.995D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=5.95D-05 DE=-5.49D-07 OVMax= 9.32D-05 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4020831378549 Delta-E= -0.000000008683 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -99.4020831378549 IErMin= 7 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.188D-03 0.138D-03 0.702D-03-0.634D-03-0.720D-01 Coeff-Com: 0.107D+01 Coeff: -0.101D-04 0.188D-03 0.138D-03 0.702D-03-0.634D-03-0.720D-01 Coeff: 0.107D+01 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.20D-06 DE=-8.68D-09 OVMax= 2.61D-06 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4020831378953 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -99.4020831378953 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 8.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-06-0.253D-04 0.184D-05 0.210D-04-0.750D-03 0.900D-02 Coeff-Com: -0.250D+00 0.124D+01 Coeff: 0.664D-06-0.253D-04 0.184D-05 0.210D-04-0.750D-03 0.900D-02 Coeff: -0.250D+00 0.124D+01 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=2.28D-07 DE=-4.03D-11 OVMax= 4.09D-07 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -99.4020831378959 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -99.4020831378959 IErMin= 9 ErrMin= 1.12D-08 ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-15 BMatP= 3.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-07 0.113D-05-0.261D-05-0.909D-05 0.121D-03-0.562D-03 Coeff-Com: 0.176D-01-0.118D+00 0.110D+01 Coeff: 0.247D-07 0.113D-05-0.261D-05-0.909D-05 0.121D-03-0.562D-03 Coeff: 0.176D-01-0.118D+00 0.110D+01 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=9.80D-10 MaxDP=1.10D-08 DE=-5.97D-13 OVMax= 1.71D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -99.4020831379 A.U. after 9 cycles NFock= 9 Conv=0.98D-09 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 9.936819665847D+01 PE=-2.385864894044D+02 EE= 3.981620960801D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Apr 3 23:35:29 2019, MaxMem= 33554432 cpu: 0.8 (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= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 9.15D-05 Largest core mixing into a valence orbital is 1.43D-05 Largest valence mixing into a core orbital is 1.08D-04 Largest core mixing into a valence orbital is 3.09D-05 Range of M.O.s used for correlation: 2 46 NBasis= 46 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 45 NOA= 4 NOB= 3 NVA= 41 NVB= 42 Singles contribution to E2= -0.3497479050D-02 Leave Link 801 at Wed Apr 3 23:35:30 2019, MaxMem= 33554432 cpu: 0.6 (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= 33296025 LASXX= 21445 LTotXX= 21445 LenRXX= 21445 LTotAB= 23654 MaxLAS= 277200 LenRXY= 277200 NonZer= 303660 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1085077 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= 33296025 LASXX= 16350 LTotXX= 16350 LenRXX= 207900 LTotAB= 14898 MaxLAS= 207900 LenRXY= 14898 NonZer= 227745 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 943694 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 = 0.5536504940D-02 E2= -0.3385936699D-01 alpha-beta T2 = 0.2489968366D-01 E2= -0.1568534103D+00 beta-beta T2 = 0.2776087233D-02 E2= -0.1611047086D-01 ANorm= 0.1016927979D+01 E2 = -0.2103207272D+00 EUMP2 = -0.99612403865126D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.99402083138D+02 E(PMP2)= -0.99612403865D+02 Leave Link 804 at Wed Apr 3 23:35:32 2019, MaxMem= 33554432 cpu: 1.5 (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=2533663. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.12254772D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3153746D-02 conv= 1.00D-05. RLE energy= -0.2080286525 E3= -0.99416114D-02 EROMP3= -0.99622345477D+02 E4(SDQ)= -0.89651026D-03 ROMP4(SDQ)= -0.99623241987D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20800247 E(Corr)= -99.610085610 NORM(A)= 0.10164418D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.8491380D-02 conv= 1.00D-05. RLE energy= -0.2098274651 DE(Corr)= -0.21777464 E(CORR)= -99.619857782 Delta=-9.77D-03 NORM(A)= 0.10167395D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.5862655D-02 conv= 1.00D-05. RLE energy= -0.2128299571 DE(Corr)= -0.21826833 E(CORR)= -99.620351469 Delta=-4.94D-04 NORM(A)= 0.10174206D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.8314495D-02 conv= 1.00D-05. RLE energy= -0.2292030677 DE(Corr)= -0.21897950 E(CORR)= -99.621062640 Delta=-7.11D-04 NORM(A)= 0.10227338D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.3970687D-02 conv= 1.00D-05. RLE energy= -0.2206904619 DE(Corr)= -0.22335636 E(CORR)= -99.625439497 Delta=-4.38D-03 NORM(A)= 0.10196945D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.6293506D-03 conv= 1.00D-05. RLE energy= -0.2212783631 DE(Corr)= -0.22110907 E(CORR)= -99.623192205 Delta= 2.25D-03 NORM(A)= 0.10199083D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.9921268D-04 conv= 1.00D-05. RLE energy= -0.2212742514 DE(Corr)= -0.22127645 E(CORR)= -99.623359586 Delta=-1.67D-04 NORM(A)= 0.10199055D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.4251146D-04 conv= 1.00D-05. RLE energy= -0.2212747871 DE(Corr)= -0.22127521 E(CORR)= -99.623358347 Delta= 1.24D-06 NORM(A)= 0.10199043D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.0154702D-05 conv= 1.00D-05. RLE energy= -0.2212749088 DE(Corr)= -0.22127468 E(CORR)= -99.623357815 Delta= 5.32D-07 NORM(A)= 0.10199044D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3295578D-05 conv= 1.00D-05. RLE energy= -0.2212749486 DE(Corr)= -0.22127487 E(CORR)= -99.623358003 Delta=-1.88D-07 NORM(A)= 0.10199045D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.3931465D-06 conv= 1.00D-05. RLE energy= -0.2212749156 DE(Corr)= -0.22127490 E(CORR)= -99.623358041 Delta=-3.74D-08 NORM(A)= 0.10199045D+01 CI/CC converged in 11 iterations to DelEn=-3.74D-08 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05 Largest amplitude= 3.33D-02 Time for triples= 88.17 seconds. T4(CCSD)= -0.45699192D-02 T5(CCSD)= 0.14966033D-03 CCSD(T)= -0.99627778299D+02 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:39:58 2019, MaxMem= 33554432 cpu: 93.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) (?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U) (T1U) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -26.40975 -1.66546 -0.83468 -0.72931 -0.72931 Alpha virt. eigenvalues -- 0.18633 0.19426 0.19621 0.19621 0.84676 Alpha virt. eigenvalues -- 0.85367 0.85367 0.87222 0.87222 1.06237 Alpha virt. eigenvalues -- 1.11000 1.11000 1.59666 2.74436 2.76342 Alpha virt. eigenvalues -- 2.76342 2.81524 2.81524 2.85653 2.86194 Alpha virt. eigenvalues -- 2.86194 2.87820 2.87820 2.90488 2.90488 Alpha virt. eigenvalues -- 5.06579 5.15071 5.15071 8.68246 8.69298 Alpha virt. eigenvalues -- 8.69298 8.72461 8.72461 8.77681 8.77681 Alpha virt. eigenvalues -- 9.12061 9.14696 9.14696 9.22291 9.22291 Alpha virt. eigenvalues -- 10.43098 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O O Eigenvalues -- -26.40975 -1.66546 -0.83468 -0.72931 -0.72931 1 1 F 1S 0.97683 -0.22649 0.00000 0.00000 0.00000 2 2S -0.00815 0.56660 0.00000 0.00000 0.00000 3 3S 0.04335 0.17176 0.00000 0.00000 0.00000 4 4S 0.00333 0.36249 0.00000 0.00000 0.00000 5 5S -0.00079 0.00613 0.00000 0.00000 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-0.00404 6 7 8 9 10 V V V V V Eigenvalues -- 0.18633 0.19426 0.19621 0.19621 0.84676 1 1 F 1S 0.00000 0.00000 0.00000 0.07362 0.00137 2 2S 0.00000 0.00000 0.00000 -0.04998 0.01792 3 3S 0.00000 0.00000 0.00000 -0.05193 0.00269 4 4S 0.00000 0.00000 0.00000 -0.86868 -0.04467 5 5S 0.00000 0.00000 0.00000 1.49825 0.02966 6 6PX 0.00000 -0.09866 0.00000 0.00000 0.00000 7 6PY -0.08658 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 -0.09866 0.00000 0.00000 9 7PX 0.00000 -0.06194 0.00000 0.00000 0.00000 10 7PY -0.05129 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.06194 0.00000 0.00000 12 8PX 0.00000 -0.36282 0.00000 0.00000 0.00000 13 8PY -0.35030 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.36282 0.00000 0.00000 15 9PX 0.00000 1.16835 0.00000 0.00000 0.00000 16 9PY 1.16731 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 1.16835 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00022 0.02050 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 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0.00000 0.00000 0.00000 1.54714 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.63304 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.03624 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.04184 0.00000 20 10D-1 0.00000 0.04123 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 -0.02092 0.00000 0.00000 22 10D-2 0.04123 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.10791 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 -0.12461 0.00000 25 11D-1 0.00000 -0.12286 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.06230 0.00000 0.00000 27 11D-2 -0.12286 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.92487 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 1.06794 0.00000 30 12D-1 0.00000 1.06704 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 -0.53397 0.00000 0.00000 32 12D-2 1.06704 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00275 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00356 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00547 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00706 16 17 18 19 20 V V V (EG)--V (T2G)--V Eigenvalues -- 1.11000 1.11000 1.59666 2.74436 2.76342 1 1 F 1S 0.00000 0.00000 0.03016 -0.00315 0.00000 2 2S 0.00000 0.00000 -1.52193 -0.01359 0.00000 3 3S 0.00000 0.00000 -0.33704 0.00483 0.00000 4 4S 0.00000 0.00000 2.58730 0.01563 0.00000 5 5S 0.00000 0.00000 -1.04139 -0.00922 0.00000 6 6PX -0.25898 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 -0.25898 0.00000 0.00000 0.00000 9 7PX -0.76485 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -0.76485 0.00000 0.00000 0.00000 12 8PX 1.53621 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 1.53621 0.00000 0.00000 0.00000 15 9PX -0.63086 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 -0.63086 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00274 0.00316 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00474 0.00548 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00628 23 11D 0 0.00000 0.00000 -0.00464 0.63162 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 -0.00803 1.09400 0.00000 27 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0.00000 0.00000 0.00000 0.00000 0.00000 46 46 14F-3 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.96358 0.98179 0.98179 0.00000 2 2S 1.10375 0.55187 0.55187 0.00000 3 3S 0.27768 0.13884 0.13884 0.00000 4 4S 0.64803 0.32401 0.32401 0.00000 5 5S 0.00693 0.00347 0.00347 0.00000 6 6PX 0.59200 0.29600 0.29600 0.00000 7 6PY 0.31219 0.31219 0.00000 0.31219 8 6PZ 0.59200 0.29600 0.29600 0.00000 9 7PX 0.91024 0.45512 0.45512 0.00000 10 7PY 0.47576 0.47576 0.00000 0.47576 11 7PZ 0.91024 0.45512 0.45512 0.00000 12 8PX 0.48210 0.24105 0.24105 0.00000 13 8PY 0.20948 0.20948 0.00000 0.20948 14 8PZ 0.48210 0.24105 0.24105 0.00000 15 9PX 0.01563 0.00782 0.00782 0.00000 16 9PY 0.00247 0.00247 0.00000 0.00247 17 9PZ 0.01563 0.00782 0.00782 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00001 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00002 0.00001 0.00001 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00001 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00002 0.00002 0.00000 0.00002 36 13F+2 0.00001 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00001 0.00001 0.00001 0.00000 39 13F-3 0.00003 0.00003 0.00000 0.00003 40 14F 0 0.00001 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00002 0.00002 0.00000 0.00002 43 14F+2 0.00001 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00001 0.00001 0.00001 0.00000 46 14F-3 0.00003 0.00003 0.00000 0.00003 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): = 10.2792 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= -4.9107 YY= -4.0044 ZZ= -4.9107 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3021 YY= 0.6042 ZZ= -0.3021 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= -3.0701 YYYY= -2.0861 ZZZZ= -3.0701 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.8595 XXZZ= -1.0234 YYZZ= -0.8595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.385864895422D+02 KE= 9.936819665847D+01 Symmetry AG KE= 8.270119023524D+01 Symmetry B1G KE= 2.852302423664D-37 Symmetry B2G KE=-1.745521796139D-54 Symmetry B3G KE= 2.852302423663D-37 Symmetry AU KE= 1.578678270839D-36 Symmetry B1U KE= 6.597768465631D+00 Symmetry B2U KE= 3.471469491963D+00 Symmetry B3U KE= 6.597768465631D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -26.409751 37.257027 2 (A1G)--O -1.665458 4.093568 3 O -0.834683 3.298884 4 O -0.729310 3.298884 5 O -0.729310 3.471469 6 V 0.186331 0.316390 7 V 0.194264 0.356683 8 V 0.196206 0.356683 9 V 0.196206 0.509672 10 V 0.846763 0.978580 11 (T2G)--V 0.853675 0.978328 12 (T2G)--V 0.853675 0.978328 13 V 0.872219 0.978060 14 (T2G)--V 0.872219 0.978060 15 V 1.062369 2.361599 16 V 1.110000 2.489014 17 V 1.110000 2.489014 18 V 1.596657 3.908315 19 (EG)--V 2.744358 3.642710 20 (T2G)--V 2.763425 3.642762 21 (T2G)--V 2.763425 3.642762 22 (EG)--V 2.815239 3.643221 23 (T2G)--V 2.815239 3.643221 24 V 2.856531 3.091043 25 V 2.861942 3.090873 26 V 2.861942 3.090873 27 V 2.878197 3.090598 28 (A2U)--V 2.878197 3.090598 29 V 2.904877 3.090242 30 V 2.904877 3.090242 31 (T1U)--V 5.065789 12.040647 32 (T1U)--V 5.150712 12.045327 33 (T1U)--V 5.150712 12.045327 34 V 8.682458 10.145948 35 V 8.692977 10.146314 36 V 8.692977 10.146314 37 V 8.724606 10.146660 38 (A2U)--V 8.724606 10.146660 39 V 8.776807 10.147016 40 V 8.776807 10.147016 41 (T2G)--V 9.120610 12.823730 42 (T2G)--V 9.146955 12.821502 43 (T2G)--V 9.146955 12.821502 44 (T2G)--V 9.222911 12.821312 45 (T2G)--V 9.222911 12.821312 46 (T2G)--V 10.430977 33.335371 Total kinetic energy from orbitals= 1.028396661504D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -3.087166 6.174333 -3.087166 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -3.0872 -1550.454 -553.241 -517.176 1.0000 0.0000 0.0000 1 F(19) Bbb -3.0872 -1550.454 -553.241 -517.176 0.0000 0.0000 1.0000 Bcc 6.1743 3100.908 1106.481 1034.352 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 3 23:39:59 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F1(2)\LOOS\03-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\F\\Version=ES 64L-G09RevD.01\HF=-99.4020831\MP2=-99.6124039\MP3=-99.6223455\PUHF=-99 .4020831\PMP2-0=-99.6124039\MP4SDQ=-99.623242\CCSD=-99.623358\CCSD(T)= -99.6277783\RMSD=9.804e-10\PG=OH [O(F1)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 1 minutes 38.3 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:39:59 2019.