Entering Gaussian System, Link 0=g09 Input=S.inp Output=S.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42177/Gau-43879.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43880. 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 29-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Fri Mar 29 12:57:21 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 S 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= 32 AtmWgt= 31.9720718 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 16.0000000 Leave Link 101 at Fri Mar 29 12:57:22 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry S(3) Framework group OH[O(S)] 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 16 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Mar 29 12:57:22 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 14 primitive shells out of 67 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.7278000000D+06 0.2359232536D-04 0.1090000000D+06 0.1834208777D-03 0.2480000000D+05 0.9639684486D-03 0.7014000000D+04 0.4064016559D-02 0.2278000000D+04 0.1469206641D-01 0.8147000000D+03 0.4648841030D-01 0.3134000000D+03 0.1254345398D+00 0.1277000000D+03 0.2681680024D+00 0.5448000000D+02 0.3840252350D+00 0.2385000000D+02 0.2642471702D+00 0.9428000000D+01 0.4523843406D-01 Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2278000000D+04 -0.7348091724D-04 0.8147000000D+03 -0.8105353958D-03 0.3134000000D+03 -0.6238046038D-02 0.1277000000D+03 -0.3405802408D-01 0.5448000000D+02 -0.1289223207D+00 0.2385000000D+02 -0.2039321135D+00 0.9428000000D+01 0.2986924561D+00 0.4290000000D+01 0.8895985323D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2278000000D+04 0.1143530540D-04 0.8147000000D+03 -0.3176882150D-04 0.1277000000D+03 -0.9442977432D-03 0.5448000000D+02 -0.3515610549D-03 0.2385000000D+02 -0.3290760477D-03 0.9428000000D+01 0.1287512056D-02 0.4290000000D+01 -0.2566139864D+00 0.1909000000D+01 -0.7658621054D+00 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.6270000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2873000000D+00 0.1000000000D+01 Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.1172000000D+00 0.1000000000D+01 Atom S1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.1546000000D+04 0.4554107473D-03 0.3664000000D+03 0.3866109169D-02 0.1184000000D+03 0.2063926917D-01 0.4453000000D+02 0.7739488471D-01 0.1838000000D+02 0.2136928976D+00 0.7965000000D+01 0.3825741159D+00 0.3541000000D+01 0.4610569675D+00 Atom S1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.1546000000D+04 -0.3009198936D-04 0.1184000000D+03 -0.2693840765D-02 0.4453000000D+02 -0.1158360920D-01 0.1838000000D+02 -0.9550844170D-01 0.7965000000D+01 -0.1829449776D+00 0.3541000000D+01 -0.6013937547D+00 0.1591000000D+01 0.1435924219D+01 Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.6205000000D+00 0.1000000000D+01 Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.2420000000D+00 0.1000000000D+01 Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.9014000000D-01 0.1000000000D+01 Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.2030000000D+00 0.1000000000D+01 Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.5040000000D+00 0.1000000000D+01 Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.1250000000D+01 0.1000000000D+01 Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.3350000000D+00 0.1000000000D+01 Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.8690000000D+00 0.1000000000D+01 Atom S1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 0.6830000000D+00 0.1000000000D+01 There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 59 basis functions, 134 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 7 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 Fri Mar 29 12:57:22 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= 59 RedAO= T EigKep= 2.33D-02 NBF= 15 5 5 5 2 9 9 9 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 Leave Link 302 at Fri Mar 29 12:57:22 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 12:57:22 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 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= -397.012710989545 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Fri Mar 29 12:57:23 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=6166215. IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 LenX= 33102763 LenY= 33096846 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= 1770 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= -397.488032778852 DIIS: error= 9.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -397.488032778852 IErMin= 1 ErrMin= 9.54D-02 ErrMax= 9.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 IDIUse=3 WtCom= 4.55D-02 WtEn= 9.54D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.458 Goal= None Shift= 0.000 GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.14D-03 MaxDP=5.88D-02 OVMax= 5.93D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.506011232872 Delta-E= -0.017978454019 Rises=F Damp=F DIIS: error= 6.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -397.506011232872 IErMin= 2 ErrMin= 6.68D-03 ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.29D-01 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02 Coeff-Com: 0.472D-01 0.953D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.440D-01 0.956D+00 Gap= 0.443 Goal= None Shift= 0.000 RMSDP=6.49D-04 MaxDP=1.79D-02 DE=-1.80D-02 OVMax= 1.73D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.506572794030 Delta-E= -0.000561561159 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -397.506572794030 IErMin= 3 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.505D-02 0.158D+00 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.497D-02 0.156D+00 0.849D+00 Gap= 0.448 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=5.55D-03 DE=-5.62D-04 OVMax= 6.34D-03 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.506629516324 Delta-E= -0.000056722293 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -397.506629516324 IErMin= 4 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 7.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.812D-03-0.927D-02 0.728D-01 0.937D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.811D-03-0.925D-02 0.727D-01 0.937D+00 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=9.82D-04 DE=-5.67D-05 OVMax= 6.88D-04 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.506630685437 Delta-E= -0.000001169113 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -397.506630685437 IErMin= 5 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01 Coeff: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=6.96D-05 DE=-1.17D-06 OVMax= 1.15D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.506630708044 Delta-E= -0.000000022607 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -397.506630708044 IErMin= 6 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01 Coeff: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.24D-05 DE=-2.26D-08 OVMax= 1.76D-05 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.506630708577 Delta-E= -0.000000000533 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -397.506630708577 IErMin= 7 ErrMin= 5.55D-07 ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00 Coeff-Com: 0.127D+01 Coeff: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00 Coeff: 0.127D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=3.58D-06 DE=-5.33D-10 OVMax= 3.15D-06 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.506630708594 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -397.506630708594 IErMin= 8 ErrMin= 3.50D-08 ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 6.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02 Coeff-Com: -0.987D-01 0.109D+01 Coeff: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02 Coeff: -0.987D-01 0.109D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=7.55D-09 MaxDP=1.84D-07 DE=-1.72D-11 OVMax= 1.92D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -397.506630709 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.975078441181D+02 PE=-9.468958899769D+02 EE= 1.518814151502D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Mar 29 12:57:25 2019, MaxMem= 33554432 cpu: 1.3 (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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 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 4.51D-04 Largest core mixing into a valence orbital is 1.79D-04 Largest valence mixing into a core orbital is 5.11D-04 Largest core mixing into a valence orbital is 2.39D-04 Range of M.O.s used for correlation: 6 59 NBasis= 59 NAE= 9 NBE= 7 NFC= 5 NFV= 0 NROrb= 54 NOA= 4 NOB= 2 NVA= 50 NVB= 52 Singles contribution to E2= -0.3669479133D-02 Leave Link 801 at Fri Mar 29 12:57:27 2019, MaxMem= 33554432 cpu: 1.0 (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= 33193795 LASXX= 37381 LTotXX= 37381 LenRXX= 37381 LTotAB= 40301 MaxLAS= 599400 LenRXY= 599400 NonZer= 654480 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2078573 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= 2 LenV= 33193795 LASXX= 19204 LTotXX= 19204 LenRXX= 299700 LTotAB= 17741 MaxLAS= 299700 LenRXY= 17741 NonZer= 327240 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1234945 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.1072952928D-01 E2= -0.2506760592D-01 alpha-beta T2 = 0.4045339614D-01 E2= -0.1024223084D+00 beta-beta T2 = 0.1633210717D-02 E2= -0.3602337955D-02 ANorm= 0.1027306779D+01 E2 = -0.1347617314D+00 EUMP2 = -0.39764139243996D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.39750663071D+03 E(PMP2)= -0.39764139244D+03 Leave Link 804 at Fri Mar 29 12:57:31 2019, MaxMem= 33554432 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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=6087891. 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= 1770 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.22928761D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.8983305D-02 conv= 1.00D-05. RLE energy= -0.1309688617 E3= -0.19093549D-01 EROMP3= -0.39766048599D+03 E4(SDQ)= -0.99694073D-03 ROMP4(SDQ)= -0.39766148293D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13085602 E(Corr)= -397.63748673 NORM(A)= 0.10255307D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.4828770D-01 conv= 1.00D-05. RLE energy= -0.1350456099 DE(Corr)= -0.14950812 E(CORR)= -397.65613882 Delta=-1.87D-02 NORM(A)= 0.10273354D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2336440D-01 conv= 1.00D-05. RLE energy= -0.1505335726 DE(Corr)= -0.15030882 E(CORR)= -397.65693953 Delta=-8.01D-04 NORM(A)= 0.10353777D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.6637343D-02 conv= 1.00D-05. RLE energy= -0.1530175055 DE(Corr)= -0.15355068 E(CORR)= -397.66018139 Delta=-3.24D-03 NORM(A)= 0.10369781D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 9.3656265D-03 conv= 1.00D-05. RLE energy= -0.1547089915 DE(Corr)= -0.15415459 E(CORR)= -397.66078530 Delta=-6.04D-04 NORM(A)= 0.10380257D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.6575376D-03 conv= 1.00D-05. RLE energy= -0.1544475140 DE(Corr)= -0.15450672 E(CORR)= -397.66113743 Delta=-3.52D-04 NORM(A)= 0.10378679D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.5324428D-04 conv= 1.00D-05. RLE energy= -0.1544577002 DE(Corr)= -0.15445400 E(CORR)= -397.66108471 Delta= 5.27D-05 NORM(A)= 0.10378741D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.7684863D-05 conv= 1.00D-05. RLE energy= -0.1544555969 DE(Corr)= -0.15445587 E(CORR)= -397.66108658 Delta=-1.87D-06 NORM(A)= 0.10378730D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2806057D-05 conv= 1.00D-05. RLE energy= -0.1544555893 DE(Corr)= -0.15445559 E(CORR)= -397.66108630 Delta= 2.79D-07 NORM(A)= 0.10378730D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.0144253D-06 conv= 1.00D-05. RLE energy= -0.1544555224 DE(Corr)= -0.15445554 E(CORR)= -397.66108625 Delta= 4.91D-08 NORM(A)= 0.10378730D+01 CI/CC converged in 10 iterations to DelEn= 4.91D-08 Conv= 1.00D-07 ErrA1= 3.01D-06 Conv= 1.00D-05 Largest amplitude= 5.23D-02 Time for triples= 17.18 seconds. T4(CCSD)= -0.58779142D-02 T5(CCSD)= -0.46482134D-04 CCSD(T)= -0.39766701064D+03 Discarding MO integrals. Leave Link 913 at Fri Mar 29 12:59:04 2019, MaxMem= 33554432 cpu: 20.2 (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) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) (?B) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (?C) (?C) (?C) (?B) (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?B) (?B) (?C) (?C) (?C) (?B) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -92.01244 -9.01285 -6.70465 -6.70465 -6.68486 Alpha occ. eigenvalues -- -0.98481 -0.48053 -0.48053 -0.42314 Alpha virt. eigenvalues -- 0.28494 0.28494 0.30736 0.31307 0.36919 Alpha virt. eigenvalues -- 0.36919 0.39884 0.39884 0.40643 1.18454 Alpha virt. eigenvalues -- 1.18454 1.20898 1.20898 1.22273 1.22273 Alpha virt. eigenvalues -- 1.22624 1.22624 1.22715 1.26154 1.26154 Alpha virt. eigenvalues -- 1.27256 1.41314 1.41314 1.45589 1.91303 Alpha virt. eigenvalues -- 3.18939 3.18939 3.21515 3.21515 3.23282 Alpha virt. eigenvalues -- 3.23282 3.24332 3.24332 3.24681 3.35570 Alpha virt. eigenvalues -- 3.35570 3.38836 3.38836 3.39946 3.40149 Alpha virt. eigenvalues -- 3.40149 3.43263 3.43263 3.45105 3.45105 Alpha virt. eigenvalues -- 3.45709 5.49611 5.49611 5.53911 16.65200 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -92.01244 -9.01285 -6.70465 -6.70465 -6.68486 1 1 S 1S 1.00034 0.27708 0.00000 0.00000 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0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 59 17G-4 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99916 0.99958 0.99958 0.00000 2 2S 0.93170 0.46585 0.46585 0.00000 3 3S 1.00122 0.50061 0.50061 0.00000 4 4S 0.38917 0.19458 0.19458 0.00000 5 5S 1.17207 0.58604 0.58604 0.00000 6 6S 0.50660 0.25330 0.25330 0.00000 7 7PX 1.97453 0.98726 0.98726 0.00000 8 7PY 1.95603 0.98794 0.96810 0.01984 9 7PZ 1.95603 0.98794 0.96810 0.01984 10 8PX 0.05893 0.02946 0.02946 0.00000 11 8PY 0.05447 0.02846 0.02601 0.00245 12 8PZ 0.05447 0.02846 0.02601 0.00245 13 9PX 0.55801 0.27901 0.27901 0.00000 14 9PY 0.30303 0.29712 0.00590 0.29122 15 9PZ 0.30303 0.29712 0.00590 0.29122 16 10PX 0.97645 0.48823 0.48823 0.00000 17 10PY 0.52146 0.52149 -0.00003 0.52152 18 10PZ 0.52146 0.52149 -0.00003 0.52152 19 11PX 0.43190 0.21595 0.21595 0.00000 20 11PY 0.16472 0.16471 0.00001 0.16469 21 11PZ 0.16472 0.16471 0.00001 0.16469 22 12D 0 0.00002 0.00001 0.00001 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00006 0.00003 0.00003 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 -0.00001 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00001 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00008 0.00008 0.00000 0.00008 38 15F+1 0.00005 0.00003 0.00003 0.00000 39 15F-1 0.00001 0.00001 0.00000 0.00001 40 15F+2 0.00013 0.00013 0.00000 0.00013 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00009 0.00004 0.00004 0.00000 43 15F-3 0.00020 0.00020 0.00000 0.00020 44 16F 0 0.00003 0.00003 0.00000 0.00003 45 16F+1 0.00002 0.00001 0.00001 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00005 0.00005 0.00000 0.00005 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00003 0.00001 0.00001 0.00000 50 16F-3 0.00007 0.00007 0.00000 0.00007 51 17G 0 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 59 17G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 S 16.000000 Atomic-Atomic Spin Densities. 1 1 S 2.000000 Mulliken charges and spin densities: 1 2 1 S 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 2.000000 Electronic spatial extent (au): = 29.1492 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= -14.9786 YY= -12.1141 ZZ= -12.1141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9097 YY= 0.9548 ZZ= 0.9548 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= -22.6115 YYYY= -15.0188 ZZZZ= -15.0188 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.2711 XXZZ= -6.2711 YYZZ= -5.0063 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-9.468958898902D+02 KE= 3.975078441181D+02 Symmetry AG KE= 2.847441313556D+02 Symmetry B1G KE= 3.877350869452D-37 Symmetry B2G KE= 3.877350869453D-37 Symmetry B3G KE=-9.175970852671D-54 Symmetry AU KE= 5.296664330257D-36 Symmetry B1U KE= 3.700754602217D+01 Symmetry B2U KE= 3.700754602217D+01 Symmetry B3U KE= 3.874862071816D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -92.012439 121.182013 2 (A1G)--O -9.012849 18.722544 3 (T1U)--O -6.704647 17.629890 4 (T1U)--O -6.704647 17.576184 5 (T1U)--O -6.684859 17.576184 6 (A1G)--O -0.984806 2.467508 7 O -0.480533 1.744420 8 O -0.480533 1.855177 9 O -0.423140 1.855177 10 V 0.284944 0.776339 11 V 0.284944 0.776339 12 V 0.307362 0.859195 13 V 0.313071 1.096495 14 V 0.369187 0.811609 15 V 0.369187 0.811609 16 V 0.398836 0.810305 17 V 0.398836 0.810305 18 V 0.406432 0.812650 19 V 1.184542 1.442066 20 V 1.184542 1.442066 21 V 1.208985 1.441555 22 (A2U)--V 1.208985 1.441555 23 V 1.222726 1.448314 24 V 1.222726 1.448314 25 V 1.226240 1.448575 26 V 1.226240 2.304320 27 V 1.227145 2.304320 28 V 1.261542 2.306162 29 V 1.261542 2.306162 30 V 1.272558 2.305585 31 V 1.413140 3.945259 32 V 1.413140 3.945259 33 V 1.455894 3.960718 34 V 1.913026 6.605202 35 V 3.189391 3.756500 36 V 3.189391 3.756500 37 V 3.215147 3.756500 38 V 3.215147 3.756500 39 V 3.232815 3.763487 40 V 3.232815 3.763487 41 V 3.243317 3.767088 42 V 3.243317 3.767088 43 V 3.246808 3.768137 44 V 3.355703 5.675112 45 V 3.355703 5.675112 46 V 3.388358 5.670974 47 V 3.388358 5.670974 48 V 3.399457 5.669871 49 V 3.401494 4.610461 50 V 3.401494 4.610461 51 (A2U)--V 3.432631 4.610972 52 V 3.432631 4.610972 53 V 3.451046 4.611610 54 V 3.451046 4.611610 55 V 3.457095 4.611785 56 (T1U)--V 5.496111 11.113244 57 (T1U)--V 5.496111 11.113244 58 (T1U)--V 5.539106 11.071545 59 (A1G)--V 16.652004 28.811445 Total kinetic energy from orbitals= 4.012181983981D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -3.980750 1.990375 1.990375 -------------------------------------------------------- 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 -3.9808 -163.207 -58.236 -54.440 1.0000 0.0000 0.0000 1 S(33) Bbb 1.9904 81.604 29.118 27.220 0.0000 0.0000 1.0000 Bcc 1.9904 81.604 29.118 27.220 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 29 12:59:05 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\S1(3)\LOOS\29-Mar-2019\0 \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\S\\Version=ES64L-G09R evD.01\HF=-397.5066307\MP2=-397.6413924\MP3=-397.660486\PUHF=-397.5066 307\PMP2-0=-397.6413924\MP4SDQ=-397.6614829\CCSD=-397.6610862\CCSD(T)= -397.6670106\RMSD=7.554e-09\PG=OH [O(S1)]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 27.3 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 12:59:05 2019.