Entering Gaussian System, Link 0=g09 Input=HF.inp Output=HF.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192854.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192855. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 03:45:48 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F H 1 R Variables: R 0.91946 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 19 1 AtmWgt= 18.9984033 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.6288670 2.7928460 AtZNuc= 9.0000000 1.0000000 Leave Link 101 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.919458 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.091946 2 1 0 0.000000 0.000000 -0.827512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 Leave Link 202 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 34 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 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 0.173752367841 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 0.173752367841 0.2257000000D+01 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841 0.3041000000D+00 0.1000000000D+01 Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.173752367841 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.173752367841 0.9132000000D+00 0.1000000000D+01 Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.173752367841 0.2672000000D+00 0.1000000000D+01 Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.173752367841 0.3107000000D+01 0.1000000000D+01 Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.173752367841 0.8550000000D+00 0.1000000000D+01 Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.173752367841 0.1917000000D+01 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.563771310569 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.563771310569 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.563771310569 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.563771310569 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.563771310569 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.563771310569 0.1057000000D+01 0.1000000000D+01 There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 69 primitive gaussians, 50 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1797855257 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 03:45:49 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= 44 RedAO= T EigKep= 7.59D-03 NBF= 20 4 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 Leave Link 302 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -100.055663281210 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875. IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 LenX= 33266649 LenY= 33263708 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -100.024099493520 DIIS: error= 4.74D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -100.024099493520 IErMin= 1 ErrMin= 4.74D-02 ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.718 Goal= None Shift= 0.000 GapD= 0.718 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.56D-03 MaxDP=3.10D-02 OVMax= 7.09D-02 Cycle 2 Pass 1 IDiag 1: E= -100.048284083561 Delta-E= -0.024184590041 Rises=F Damp=F DIIS: error= 2.40D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -100.048284083561 IErMin= 2 ErrMin= 2.40D-02 ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 1.29D-01 IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01 Coeff-Com: 0.223D+00 0.777D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.169D+00 0.831D+00 Gap= 0.812 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=1.83D-02 DE=-2.42D-02 OVMax= 2.92D-02 Cycle 3 Pass 1 IDiag 1: E= -100.056744848660 Delta-E= -0.008460765100 Rises=F Damp=F DIIS: error= 8.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -100.056744848660 IErMin= 3 ErrMin= 8.08D-03 ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02 Coeff-Com: -0.245D-01 0.233D+00 0.792D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.214D+00 0.808D+00 Gap= 0.783 Goal= None Shift= 0.000 RMSDP=3.52D-04 MaxDP=4.03D-03 DE=-8.46D-03 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: E= -100.057877870696 Delta-E= -0.001133022035 Rises=F Damp=F DIIS: error= 5.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -100.057877870696 IErMin= 4 ErrMin= 5.54D-04 ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 2.37D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 Coeff-Com: 0.517D-02-0.787D-01-0.191D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.515D-02-0.783D-01-0.190D+00 0.126D+01 Gap= 0.785 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=6.25D-04 DE=-1.13D-03 OVMax= 1.52D-03 Cycle 5 Pass 1 IDiag 1: E= -100.057890197419 Delta-E= -0.000012326724 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -100.057890197419 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 1.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.751D-03-0.386D-02-0.150D-01-0.159D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.750D-03-0.385D-02-0.150D-01-0.158D+00 0.118D+01 Gap= 0.785 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.19D-04 DE=-1.23D-05 OVMax= 4.57D-04 Cycle 6 Pass 1 IDiag 1: E= -100.057890876282 Delta-E= -0.000000678863 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -100.057890876282 IErMin= 6 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-03 0.322D-02 0.868D-02-0.205D-01-0.235D+00 0.124D+01 Coeff: -0.271D-03 0.322D-02 0.868D-02-0.205D-01-0.235D+00 0.124D+01 Gap= 0.786 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=2.56D-05 DE=-6.79D-07 OVMax= 9.76D-05 Cycle 7 Pass 1 IDiag 1: E= -100.057890898860 Delta-E= -0.000000022578 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -100.057890898860 IErMin= 7 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.303D-03-0.858D-03 0.941D-02-0.147D-01-0.996D-01 Coeff-Com: 0.111D+01 Coeff: 0.102D-04-0.303D-03-0.858D-03 0.941D-02-0.147D-01-0.996D-01 Coeff: 0.111D+01 Gap= 0.786 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.09D-06 DE=-2.26D-08 OVMax= 6.39D-06 Cycle 8 Pass 1 IDiag 1: E= -100.057890899029 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -100.057890899029 IErMin= 8 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-06 0.360D-04 0.128D-03-0.187D-02 0.423D-02 0.178D-01 Coeff-Com: -0.292D+00 0.127D+01 Coeff: 0.321D-06 0.360D-04 0.128D-03-0.187D-02 0.423D-02 0.178D-01 Coeff: -0.292D+00 0.127D+01 Gap= 0.786 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=4.90D-07 DE=-1.68D-10 OVMax= 9.14D-07 Cycle 9 Pass 1 IDiag 1: E= -100.057890899031 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -100.057890899031 IErMin= 9 ErrMin= 1.76D-08 ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-06-0.139D-05-0.755D-05 0.160D-03-0.377D-03-0.141D-02 Coeff-Com: 0.285D-01-0.171D+00 0.114D+01 Coeff: -0.180D-06-0.139D-05-0.755D-05 0.160D-03-0.377D-03-0.141D-02 Coeff: 0.285D-01-0.171D+00 0.114D+01 Gap= 0.786 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=6.21D-08 DE=-2.36D-12 OVMax= 9.99D-08 SCF Done: E(ROHF) = -100.057890899 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0004 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.000200921245D+02 PE=-2.506452498724D+02 EE= 4.538748132318D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 03:45:50 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 9.75D-05 Largest core mixing into a valence orbital is 1.65D-05 Largest valence mixing into a core orbital is 9.75D-05 Largest core mixing into a valence orbital is 1.65D-05 Range of M.O.s used for correlation: 2 44 NBasis= 44 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 43 NOA= 4 NOB= 4 NVA= 39 NVB= 39 Singles contribution to E2= -0.3604028587D-16 Leave Link 801 at Wed Mar 27 03:45:50 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33300334 LASXX= 37527 LTotXX= 37527 LenRXX= 37527 LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300 NonZer= 237360 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 977723 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= 4 LenV= 33300334 LASXX= 37527 LTotXX= 37527 LenRXX= 219300 LTotAB= 33942 MaxLAS= 219300 LenRXY= 33942 NonZer= 237360 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 974138 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6474733843D-02 E2= -0.3470222068D-01 alpha-beta T2 = 0.3590570321D-01 E2= -0.2024883332D+00 beta-beta T2 = 0.6474733843D-02 E2= -0.3470222068D-01 ANorm= 0.1024136305D+01 E2 = -0.2718927745D+00 EUMP2 = -0.10032978367355D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10005789090D+03 E(PMP2)= -0.10032978367D+03 Leave Link 804 at Wed Mar 27 03:45:51 2019, MaxMem= 33554432 cpu: 0.6 (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=2435395. 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= 990 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.28517114D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7951677D-02 conv= 1.00D-05. RLE energy= -0.2692286809 E3= -0.16125585D-03 EROMP3= -0.10032994493D+03 E4(SDQ)= -0.24841137D-02 ROMP4(SDQ)= -0.10033242904D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26920232 E(Corr)= -100.32709322 NORM(A)= 0.10235663D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3843646D-01 conv= 1.00D-05. RLE energy= -0.2692356176 DE(Corr)= -0.26923826 E(CORR)= -100.32712916 Delta=-3.59D-05 NORM(A)= 0.10234790D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1926559D-01 conv= 1.00D-05. RLE energy= -0.2718365850 DE(Corr)= -0.26988327 E(CORR)= -100.32777417 Delta=-6.45D-04 NORM(A)= 0.10240895D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.1742403D-02 conv= 1.00D-05. RLE energy= -0.2749341552 DE(Corr)= -0.27190683 E(CORR)= -100.32979773 Delta=-2.02D-03 NORM(A)= 0.10254913D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.5522399D-02 conv= 1.00D-05. RLE energy= -0.2739124686 DE(Corr)= -0.27497395 E(CORR)= -100.33286485 Delta=-3.07D-03 NORM(A)= 0.10249824D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.2371872D-03 conv= 1.00D-05. RLE energy= -0.2740801540 DE(Corr)= -0.27389877 E(CORR)= -100.33178967 Delta= 1.08D-03 NORM(A)= 0.10250702D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.9991321D-05 conv= 1.00D-05. RLE energy= -0.2740819176 DE(Corr)= -0.27408245 E(CORR)= -100.33197334 Delta=-1.84D-04 NORM(A)= 0.10250709D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4090873D-05 conv= 1.00D-05. RLE energy= -0.2740821677 DE(Corr)= -0.27408212 E(CORR)= -100.33197302 Delta= 3.30D-07 NORM(A)= 0.10250711D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.0226750D-06 conv= 1.00D-05. RLE energy= -0.2740821240 DE(Corr)= -0.27408211 E(CORR)= -100.33197300 Delta= 1.05D-08 NORM(A)= 0.10250712D+01 CI/CC converged in 9 iterations to DelEn= 1.05D-08 Conv= 1.00D-07 ErrA1= 8.02D-06 Conv= 1.00D-05 Largest amplitude= 4.02D-02 Time for triples= 28.43 seconds. T4(CCSD)= -0.66139617D-02 T5(CCSD)= 0.23620587D-03 CCSD(T)= -0.10033835076D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 03:48:34 2019, MaxMem= 33554432 cpu: 31.2 (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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.28634 -1.59343 -0.75937 -0.64298 -0.64298 Alpha virt. eigenvalues -- 0.14259 0.56041 0.81768 0.85102 0.85102 Alpha virt. eigenvalues -- 0.98992 0.98992 1.44093 1.55217 2.22970 Alpha virt. eigenvalues -- 2.22970 2.28792 2.53211 2.53211 3.20477 Alpha virt. eigenvalues -- 3.54084 3.54084 3.85315 3.85315 4.23493 Alpha virt. eigenvalues -- 4.29475 4.29475 5.10964 5.35072 5.35072 Alpha virt. eigenvalues -- 6.25400 7.41069 7.41069 7.59630 7.59630 Alpha virt. eigenvalues -- 8.43074 8.43074 8.49696 8.90862 8.90862 Alpha virt. eigenvalues -- 9.33042 9.33042 9.68585 12.45248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.28634 -1.59343 -0.75937 -0.64298 -0.64298 1 1 F 1S 0.97662 -0.21621 -0.05268 0.00000 0.00000 2 2S -0.00802 0.52713 0.12812 0.00000 0.00000 3 3S 0.04368 0.15674 0.04495 0.00000 0.00000 4 4S 0.00235 0.32904 0.20954 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38205 6 5PY 0.00000 0.00000 0.00000 0.38205 0.00000 7 5PZ 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0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00061 0.08630 -0.16281 0.00000 0.00000 32 2S 0.00065 0.05980 -0.22352 0.00000 0.00000 33 3S -0.00052 0.00605 -0.02165 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.01104 35 4PY 0.00000 0.00000 0.00000 0.01104 0.00000 36 4PZ 0.00067 0.01528 -0.01634 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.03212 38 5PY 0.00000 0.00000 0.00000 0.03212 0.00000 39 5PZ 0.00030 0.01293 -0.02074 0.00000 0.00000 40 6D 0 0.00018 0.00317 -0.00288 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00655 42 6D-1 0.00000 0.00000 0.00000 0.00655 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.14259 0.56041 0.81768 0.85102 0.85102 1 1 F 1S 0.05942 0.02753 0.03461 0.00000 0.00000 2 2S -0.05771 -0.08503 -0.18644 0.00000 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6D 0 0.00000 0.00000 0.07802 -0.25586 0.00000 41 6D+1 0.00000 -0.05882 0.00000 0.00000 0.00000 42 6D-1 -0.05882 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.17300 16 17 18 19 20 V V V V V Eigenvalues -- 2.22970 2.28792 2.53211 2.53211 3.20477 1 1 F 1S 0.00000 -0.03826 0.00000 0.00000 0.00750 2 2S 0.00000 -0.10817 0.00000 0.00000 -0.20028 3 3S 0.00000 0.09937 0.00000 0.00000 -0.09307 4 4S 0.00000 -4.74215 0.00000 0.00000 2.59807 5 5PX 0.00000 0.00000 0.04484 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.04484 0.00000 7 5PZ 0.00000 -0.07653 0.00000 0.00000 -0.17546 8 6PX 0.00000 0.00000 0.05816 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.05816 0.00000 10 6PZ 0.00000 0.93745 0.00000 0.00000 -0.22420 11 7PX 0.00000 0.00000 -0.40124 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.40124 0.00000 13 7PZ 0.00000 2.45809 0.00000 0.00000 -1.34918 14 8D 0 0.00000 0.01010 0.00000 0.00000 0.01985 15 8D+1 0.00000 0.00000 0.00070 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00070 0.00000 17 8D+2 -0.00995 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 -1.01196 0.00000 0.00000 1.11664 20 9D+1 0.00000 0.00000 1.03017 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 1.03017 0.00000 22 9D+2 0.94971 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.10913 0.00000 0.00000 0.02918 25 10F+1 0.00000 0.00000 0.00541 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00541 0.00000 27 10F+2 -0.00606 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -1.11859 0.00000 0.00000 -0.98682 32 2S 0.00000 6.32048 0.00000 0.00000 -1.58759 33 3S 0.00000 -0.46592 0.00000 0.00000 -0.43508 34 4PX 0.00000 0.00000 -0.16561 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 -0.16561 0.00000 36 4PZ 0.00000 0.32020 0.00000 0.00000 0.21961 37 5PX 0.00000 0.00000 0.69225 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.69225 0.00000 39 5PZ 0.00000 2.54878 0.00000 0.00000 -1.35471 40 6D 0 0.00000 0.38913 0.00000 0.00000 -0.33576 41 6D+1 0.00000 0.00000 -0.09860 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 -0.09860 0.00000 43 6D+2 0.17300 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 3.54084 3.54084 3.85315 3.85315 4.23493 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.08328 2 2S 0.00000 0.00000 0.00000 0.00000 -0.49595 3 3S 0.00000 0.00000 0.00000 0.00000 -0.07507 4 4S 0.00000 0.00000 0.00000 0.00000 -1.53757 5 5PX 0.00000 0.00000 -0.12411 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.12411 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.44535 8 6PX 0.00000 0.00000 0.20261 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.20261 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.91306 11 7PX 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0.00000 0.00000 0.00000 0.00001 42 6D-1 0.00000 0.00101 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00003 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 0.00101 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032 21 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00351 0.00000 32 2S 0.00000 0.00000 0.00000 0.00196 0.00000 33 3S 0.00000 0.00000 0.00000 0.00003 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00010 35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00030 38 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00007 42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00032 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00004 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00027 0.00000 32 2S 0.00000 0.00000 0.00000 0.00004 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 35 4PY 0.00010 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 38 5PY 0.00030 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 42 6D-1 0.00007 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00002 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.06791 32 2S 0.05869 0.10707 33 3S 0.00302 0.00820 0.00101 34 4PX 0.00000 0.00000 0.00000 0.00024 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00024 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00044 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00044 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00100 37 5PX 0.00000 0.00206 38 5PY 0.00000 0.00000 0.00206 39 5PZ 0.00066 0.00000 0.00000 0.00120 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00004 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00009 42 6D-1 0.00000 0.00009 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.96297 0.98149 0.98149 0.00000 2 2S 1.04918 0.52459 0.52459 0.00000 3 3S 0.26220 0.13110 0.13110 0.00000 4 4S 0.63605 0.31803 0.31803 0.00000 5 5PX 0.56086 0.28043 0.28043 0.00000 6 5PY 0.56086 0.28043 0.28043 0.00000 7 5PZ 0.42306 0.21153 0.21153 0.00000 8 6PX 0.87210 0.43605 0.43605 0.00000 9 6PY 0.87210 0.43605 0.43605 0.00000 10 6PZ 0.71635 0.35818 0.35818 0.00000 11 7PX 0.52768 0.26384 0.26384 0.00000 12 7PY 0.52768 0.26384 0.26384 0.00000 13 7PZ 0.36794 0.18397 0.18397 0.00000 14 8D 0 0.00082 0.00041 0.00041 0.00000 15 8D+1 0.00010 0.00005 0.00005 0.00000 16 8D-1 0.00010 0.00005 0.00005 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 0.00684 0.00342 0.00342 0.00000 20 9D+1 0.00085 0.00042 0.00042 0.00000 21 9D-1 0.00085 0.00042 0.00042 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00037 0.00019 0.00019 0.00000 25 10F+1 0.00005 0.00003 0.00003 0.00000 26 10F-1 0.00005 0.00003 0.00003 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.23918 0.11959 0.11959 0.00000 32 2S 0.28939 0.14469 0.14469 0.00000 33 3S 0.01520 0.00760 0.00760 0.00000 34 4PX 0.00479 0.00239 0.00239 0.00000 35 4PY 0.00479 0.00239 0.00239 0.00000 36 4PZ 0.01579 0.00789 0.00789 0.00000 37 5PX 0.02930 0.01465 0.01465 0.00000 38 5PY 0.02930 0.01465 0.01465 0.00000 39 5PZ 0.01247 0.00623 0.00623 0.00000 40 6D 0 0.00218 0.00109 0.00109 0.00000 41 6D+1 0.00427 0.00214 0.00214 0.00000 42 6D-1 0.00427 0.00214 0.00214 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 F 9.024083 0.325000 2 H 0.325000 0.325917 Atomic-Atomic Spin Densities. 1 2 1 F 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 F -0.349083 0.000000 2 H 0.349083 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.000000 0.000000 Electronic spatial extent (au): = 13.5248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9458 Tot= 1.9458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5483 YY= -5.5483 ZZ= -3.4403 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7027 YY= -0.7027 ZZ= 1.4053 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9848 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1497 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1497 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2865 YYYY= -3.2865 ZZZZ= -2.8301 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0955 XXZZ= -1.2914 YYZZ= -1.2914 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.179785525706D+00 E-N=-2.506452497540D+02 KE= 1.000200921245D+02 Symmetry A1 KE= 8.743268703859D+01 Symmetry A2 KE= 1.515652150734D-51 Symmetry B1 KE= 6.293702542959D+00 Symmetry B2 KE= 6.293702542959D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.286343 37.241826 2 O -1.593432 3.751594 3 O -0.759372 2.722924 4 O -0.642976 3.146851 5 O -0.642976 3.146851 6 V 0.142590 0.657598 7 V 0.560409 1.588771 8 V 0.817676 1.548972 9 V 0.851017 1.635334 10 V 0.851017 1.635334 11 V 0.989923 1.850545 12 V 0.989923 1.850545 13 V 1.440927 3.435289 14 V 1.552167 2.768727 15 V 2.229696 2.918897 16 V 2.229696 2.918897 17 V 2.287924 3.250653 18 V 2.532114 3.320170 19 V 2.532114 3.320170 20 V 3.204768 4.472195 21 V 3.540835 3.921610 22 V 3.540835 3.921610 23 V 3.853148 4.546524 24 V 3.853148 4.546524 25 V 4.234928 5.895916 26 V 4.294749 6.022613 27 V 4.294749 6.022613 28 V 5.109641 8.106548 29 V 5.350715 10.938864 30 V 5.350715 10.938864 31 V 6.253999 11.195361 32 V 7.410689 8.626500 33 V 7.410689 8.626500 34 V 7.596304 8.863612 35 V 7.596304 8.863612 36 V 8.430736 10.449669 37 V 8.430736 10.449669 38 V 8.496958 14.013808 39 V 8.908621 12.444870 40 V 8.908621 12.444870 41 V 9.330421 12.315393 42 V 9.330421 12.315393 43 V 9.685849 13.028902 44 V 12.452481 32.741255 Total kinetic energy from orbitals= 1.000200921245D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 03:48:34 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1H1\LOOS\27-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Versi on=ES64L-G09RevD.01\State=1-SG\HF=-100.0578909\MP2=-100.3297837\MP3=-1 00.3299449\PUHF=-100.0578909\PMP2-0=-100.3297837\MP4SDQ=-100.332429\CC SD=-100.331973\CCSD(T)=-100.3383508\RMSD=5.137e-09\PG=C*V [C*(H1F1)]\\ @ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 33.2 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 03:48:34 2019.