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/41747/Gau-2769.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2770. 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,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 13:43:06 2019, MaxMem= 0 cpu: 0.1 (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 13:43:06 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 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 13:43:06 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 27 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 0.1471000000D+05 0.7229535153D-03 0.2207000000D+04 0.5569055564D-02 0.5028000000D+03 0.2834429748D-01 0.1426000000D+03 0.1067956983D+00 0.4647000000D+02 0.2878097307D+00 0.1670000000D+02 0.4517054881D+00 0.6356000000D+01 0.2668829077D+00 Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 0.1471000000D+05 0.9329717475D-05 0.5028000000D+03 0.3153039638D-03 0.1426000000D+03 -0.3125687006D-02 0.4647000000D+02 -0.1184270573D-01 0.1670000000D+02 -0.1257376908D+00 0.6356000000D+01 -0.9650219096D-01 0.1316000000D+01 0.1094036315D+01 Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 0.3897000000D+00 0.1000000000D+01 Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.173752367841 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.173752367841 0.3471000000D+00 0.1000000000D+01 Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.173752367841 0.1640000000D+01 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.563771310569 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.563771310569 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.563771310569 0.7270000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 40 primitive gaussians, 20 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 13:43:06 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= 19 RedAO= T EigKep= 1.00D-01 NBF= 10 1 4 4 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 Leave Link 302 at Wed Mar 27 13:43:07 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:43:07 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -100.010653721365 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 13:43:07 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=868752. IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 LenX= 33522678 LenY= 33521796 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -99.9892018526272 DIIS: error= 4.60D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -99.9892018526272 IErMin= 1 ErrMin= 4.60D-02 ErrMax= 4.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-02 BMatP= 5.88D-02 IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.737 Goal= None Shift= 0.000 GapD= 0.737 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.34D-03 MaxDP=7.55D-02 OVMax= 7.12D-02 Cycle 2 Pass 1 IDiag 1: E= -100.011245736168 Delta-E= -0.022043883541 Rises=F Damp=F DIIS: error= 2.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -100.011245736168 IErMin= 2 ErrMin= 2.04D-02 ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.88D-02 IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 Coeff-Com: 0.304D+00 0.696D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.242D+00 0.758D+00 Gap= 0.822 Goal= None Shift= 0.000 RMSDP=3.53D-03 MaxDP=2.74D-02 DE=-2.20D-02 OVMax= 2.25D-02 Cycle 3 Pass 1 IDiag 1: E= -100.018998202636 Delta-E= -0.007752466468 Rises=F Damp=F DIIS: error= 4.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -100.018998202636 IErMin= 3 ErrMin= 4.27D-03 ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 Coeff-Com: -0.242D-01 0.114D+00 0.910D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D-01 0.109D+00 0.914D+00 Gap= 0.810 Goal= None Shift= 0.000 RMSDP=5.88D-04 MaxDP=6.20D-03 DE=-7.75D-03 OVMax= 6.35D-03 Cycle 4 Pass 1 IDiag 1: E= -100.019304303508 Delta-E= -0.000306100873 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -100.019304303508 IErMin= 4 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 4.46D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: 0.427D-02-0.516D-01-0.264D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.426D-02-0.514D-01-0.263D+00 0.131D+01 Gap= 0.812 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=9.11D-04 DE=-3.06D-04 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: E= -100.019312221159 Delta-E= -0.000007917650 Rises=F Damp=F DIIS: error= 9.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -100.019312221159 IErMin= 5 ErrMin= 9.24D-05 ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01 Coeff: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01 Gap= 0.812 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=1.94D-04 DE=-7.92D-06 OVMax= 3.32D-04 Cycle 6 Pass 1 IDiag 1: E= -100.019312509591 Delta-E= -0.000000288433 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -100.019312509591 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01 Coeff: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01 Gap= 0.812 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=3.50D-05 DE=-2.88D-07 OVMax= 6.44D-05 Cycle 7 Pass 1 IDiag 1: E= -100.019312517928 Delta-E= -0.000000008337 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -100.019312517928 IErMin= 7 ErrMin= 8.77D-07 ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 4.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00 Coeff-Com: 0.121D+01 Coeff: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00 Coeff: 0.121D+01 Gap= 0.812 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=9.41D-07 DE=-8.34D-09 OVMax= 1.33D-06 Cycle 8 Pass 1 IDiag 1: E= -100.019312517938 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -100.019312517938 IErMin= 8 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 9.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01 Coeff-Com: -0.191D+00 0.117D+01 Coeff: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01 Coeff: -0.191D+00 0.117D+01 Gap= 0.812 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.10D-07 DE=-9.24D-12 OVMax= 1.39D-07 Cycle 9 Pass 1 IDiag 1: E= -100.019312517938 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.08D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -100.019312517938 IErMin= 9 ErrMin= 4.08D-09 ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 4.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02 Coeff-Com: 0.226D-01-0.181D+00 0.116D+01 Coeff: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02 Coeff: 0.226D-01-0.181D+00 0.116D+01 Gap= 0.812 Goal= None Shift= 0.000 RMSDP=1.61D-09 MaxDP=1.12D-08 DE=-8.53D-14 OVMax= 1.31D-08 SCF Done: E(ROHF) = -100.019312518 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.000206182568D+02 PE=-2.506902900701D+02 EE= 4.547057376965D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 13:43:07 2019, MaxMem= 33554432 cpu: 0.2 (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 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 Singles contribution to E2= -0.2874334650D-17 Leave Link 801 at Wed Mar 27 13:43:08 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= 5 LenV= 33383922 LASXX= 3529 LTotXX= 3529 LenRXX= 3529 LTotAB= 4680 MaxLAS= 19950 LenRXY= 19950 NonZer= 22230 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 744375 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 5 LenV= 33383922 LASXX= 3529 LTotXX= 3529 LenRXX= 19950 LTotAB= 2555 MaxLAS= 19950 LenRXY= 2555 NonZer= 22230 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 743401 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.5249548264D-02 E2= -0.2714768152D-01 alpha-beta T2 = 0.2937438907D-01 E2= -0.1495915195D+00 beta-beta T2 = 0.5249548264D-02 E2= -0.2714768152D-01 ANorm= 0.1019741872D+01 E2 = -0.2038868826D+00 EUMP2 = -0.10022319940052D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022319940D+03 Leave Link 804 at Wed Mar 27 13:43:08 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=840442. 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= 190 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.36903833D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0927040D-02 conv= 1.00D-05. RLE energy= -0.2028821584 E3= -0.26806835D-02 EROMP3= -0.10022588008D+03 E4(SDQ)= -0.21774841D-02 ROMP4(SDQ)= -0.10022805757D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20287718 E(Corr)= -100.22218970 NORM(A)= 0.10195421D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2287604D-01 conv= 1.00D-05. RLE energy= -0.2031734939 DE(Corr)= -0.20540009 E(CORR)= -100.22471260 Delta=-2.52D-03 NORM(A)= 0.10195570D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.1156953D-01 conv= 1.00D-05. RLE energy= -0.2064954466 DE(Corr)= -0.20570021 E(CORR)= -100.22501273 Delta=-3.00D-04 NORM(A)= 0.10203620D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.8273581D-02 conv= 1.00D-05. RLE energy= -0.2110276279 DE(Corr)= -0.20746777 E(CORR)= -100.22678029 Delta=-1.77D-03 NORM(A)= 0.10222841D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.5190248D-02 conv= 1.00D-05. RLE energy= -0.2083535964 DE(Corr)= -0.21012536 E(CORR)= -100.22943788 Delta=-2.66D-03 NORM(A)= 0.10210820D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.0388335D-02 conv= 1.00D-05. RLE energy= -0.2088401375 DE(Corr)= -0.20854991 E(CORR)= -100.22786243 Delta= 1.58D-03 NORM(A)= 0.10212891D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.1690444D-04 conv= 1.00D-05. RLE energy= -0.2088445050 DE(Corr)= -0.20884565 E(CORR)= -100.22815817 Delta=-2.96D-04 NORM(A)= 0.10212908D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.3401999D-05 conv= 1.00D-05. RLE energy= -0.2088448020 DE(Corr)= -0.20884481 E(CORR)= -100.22815733 Delta= 8.44D-07 NORM(A)= 0.10212911D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.7243125D-06 conv= 1.00D-05. RLE energy= -0.2088447972 DE(Corr)= -0.20884481 E(CORR)= -100.22815733 Delta= 1.40D-09 NORM(A)= 0.10212911D+01 CI/CC converged in 9 iterations to DelEn= 1.40D-09 Conv= 1.00D-07 ErrA1= 5.72D-06 Conv= 1.00D-05 Largest amplitude= 4.71D-02 Time for triples= 2.34 seconds. T4(CCSD)= -0.20643115D-02 T5(CCSD)= 0.12282058D-03 CCSD(T)= -0.10023009882D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:43:16 2019, MaxMem= 33554432 cpu: 4.6 (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) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864 Alpha virt. eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645 Alpha virt. eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460 Alpha virt. eigenvalues -- 4.00460 4.27795 4.27795 5.05277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864 1 1 F 1S 0.99707 -0.22407 -0.05535 0.00000 0.00000 2 2S 0.01455 0.48196 0.11343 0.00000 0.00000 3 3S -0.00277 0.48170 0.28840 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.66441 5 4PY 0.00000 0.00000 0.00000 0.66441 0.00000 6 4PZ -0.00109 -0.06219 0.55564 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.47536 8 5PY 0.00000 0.00000 0.00000 0.47536 0.00000 9 5PZ 0.00055 0.00680 0.30031 0.00000 0.00000 10 6D 0 -0.00005 0.00541 -0.01804 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01226 12 6D-1 0.00000 0.00000 0.00000 -0.01226 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00017 0.17336 -0.38685 0.00000 0.00000 16 2S 0.00059 0.00561 -0.04046 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.03393 18 3PY 0.00000 0.00000 0.00000 0.03393 0.00000 19 3PZ -0.00036 0.04502 -0.05722 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645 1 1 F 1S 0.06410 0.02784 0.00000 0.00000 0.05460 2 2S -0.06448 -0.12137 0.00000 0.00000 -0.22912 3 3S -0.66826 0.13956 0.00000 0.00000 -0.58570 4 4PX 0.00000 0.00000 0.00000 0.84793 0.00000 5 4PY 0.00000 0.00000 0.84793 0.00000 0.00000 6 4PZ 0.21891 0.37028 0.00000 0.00000 -0.64595 7 5PX 0.00000 0.00000 0.00000 -0.74900 0.00000 8 5PY 0.00000 0.00000 -0.74900 0.00000 0.00000 9 5PZ 0.33707 0.19447 0.00000 0.00000 1.61563 10 6D 0 -0.00825 0.07368 0.00000 0.00000 0.02034 11 6D+1 0.00000 0.00000 0.00000 0.02227 0.00000 12 6D-1 0.00000 0.00000 0.02227 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.08868 1.27665 0.00000 0.00000 1.07857 16 2S 1.26330 -0.90961 0.00000 0.00000 0.11601 17 3PX 0.00000 0.00000 0.00000 -0.44066 0.00000 18 3PY 0.00000 0.00000 -0.44066 0.00000 0.00000 19 3PZ 0.01807 -0.32487 0.00000 0.00000 0.51442 11 12 13 14 15 V V V V V Eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460 1 1 F 1S 0.00000 0.00000 0.04715 0.04492 0.00000 2 2S 0.00000 0.00000 -1.67755 -0.24014 0.00000 3 3S 0.00000 0.00000 2.39683 -0.97195 0.00000 4 4PX 0.39619 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.39619 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.02237 0.75669 0.00000 7 5PX -0.86283 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.86283 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.71459 0.28860 0.00000 10 6D 0 0.00000 0.00000 -0.07626 0.07829 0.00000 11 6D+1 -0.07885 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.07885 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 -0.70236 0.76956 0.00000 16 2S 0.00000 0.00000 -0.54110 0.27734 0.00000 17 3PX 0.97782 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.97782 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 -0.34576 1.40390 0.00000 16 17 18 19 V V V V Eigenvalues -- 4.00460 4.27795 4.27795 5.05277 1 1 F 1S 0.00000 0.00000 0.00000 -0.03230 2 2S 0.00000 0.00000 0.00000 -0.29933 3 3S 0.00000 0.00000 0.00000 1.45839 4 4PX 0.00000 0.00000 0.03127 0.00000 5 4PY 0.00000 0.03127 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.20973 7 5PX 0.00000 0.00000 -0.17788 0.00000 8 5PY 0.00000 -0.17788 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -0.96799 10 6D 0 0.00000 0.00000 0.00000 1.16564 11 6D+1 0.00000 0.00000 1.03490 0.00000 12 6D-1 0.00000 1.03490 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 1.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.00000 -1.41246 16 2S 0.00000 0.00000 0.00000 -0.14760 17 3PX 0.00000 0.00000 0.39251 0.00000 18 3PY 0.00000 0.39251 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 -0.93949 Alpha Density Matrix: 1 2 3 4 5 1 1 F 1S 1.04741 2 2S -0.09976 0.24536 3 3S -0.12666 0.26483 0.31521 4 4PX 0.00000 0.00000 0.00000 0.44144 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144 6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583 9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000 10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000 16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254 19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.31260 7 5PX 0.00000 0.22596 8 5PY 0.00000 0.00000 0.22596 9 5PZ 0.16644 0.00000 0.00000 0.09023 10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035 11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792 16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076 17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128 11 12 13 14 15 11 6D+1 0.00015 12 6D-1 0.00000 0.00015 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971 16 2S 0.00000 0.00000 0.00000 0.00000 0.01663 17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 16 17 18 19 16 2S 0.00167 17 3PX 0.00000 0.00115 18 3PY 0.00000 0.00000 0.00115 19 3PZ 0.00257 0.00000 0.00000 0.00530 Beta Density Matrix: 1 2 3 4 5 1 1 F 1S 1.04741 2 2S -0.09976 0.24536 3 3S -0.12666 0.26483 0.31521 4 4PX 0.00000 0.00000 0.00000 0.44144 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144 6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583 9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000 10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000 16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254 19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.31260 7 5PX 0.00000 0.22596 8 5PY 0.00000 0.00000 0.22596 9 5PZ 0.16644 0.00000 0.00000 0.09023 10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035 11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792 16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076 17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128 11 12 13 14 15 11 6D+1 0.00015 12 6D-1 0.00000 0.00015 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971 16 2S 0.00000 0.00000 0.00000 0.00000 0.01663 17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 16 17 18 19 16 2S 0.00167 17 3PX 0.00000 0.00115 18 3PY 0.00000 0.00000 0.00115 19 3PZ 0.00257 0.00000 0.00000 0.00530 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.09483 2 2S -0.04617 0.49072 3 3S -0.04687 0.41818 0.63042 4 4PX 0.00000 0.00000 0.00000 0.88288 5 4PY 0.00000 0.00000 0.00000 0.00000 0.88288 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.30973 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.30973 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00160 0.02180 -0.02760 0.00000 0.00000 16 2S 0.00018 -0.00116 -0.01066 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00793 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00793 19 3PZ -0.00146 0.01360 0.00464 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.62520 7 5PX 0.00000 0.45193 8 5PY 0.00000 0.00000 0.45193 9 5PZ 0.16322 0.00000 0.00000 0.18046 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.10649 0.00000 0.00000 0.14239 0.00260 16 2S 0.00364 0.00000 0.00000 0.00807 0.00002 17 3PX 0.00000 0.01343 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.01343 0.00000 0.00000 19 3PZ 0.02381 0.00000 0.00000 0.00588 0.00037 11 12 13 14 15 11 6D+1 0.00030 12 6D-1 0.00000 0.00030 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.35941 16 2S 0.00000 0.00000 0.00000 0.00000 0.02277 17 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00020 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 16 2S 0.00334 17 3PX 0.00000 0.00230 18 3PY 0.00000 0.00000 0.00230 19 3PZ 0.00000 0.00000 0.00000 0.01060 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99890 0.99945 0.99945 0.00000 2 2S 0.89698 0.44849 0.44849 0.00000 3 3S 0.96811 0.48406 0.48406 0.00000 4 4PX 1.20054 0.60027 0.60027 0.00000 5 4PY 1.20054 0.60027 0.60027 0.00000 6 4PZ 0.92236 0.46118 0.46118 0.00000 7 5PX 0.77509 0.38755 0.38755 0.00000 8 5PY 0.77509 0.38755 0.38755 0.00000 9 5PZ 0.50002 0.25001 0.25001 0.00000 10 6D 0 0.00371 0.00185 0.00185 0.00000 11 6D+1 0.00050 0.00025 0.00025 0.00000 12 6D-1 0.00050 0.00025 0.00025 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.62626 0.31313 0.31313 0.00000 16 2S 0.02620 0.01310 0.01310 0.00000 17 3PX 0.02386 0.01193 0.01193 0.00000 18 3PY 0.02386 0.01193 0.01193 0.00000 19 3PZ 0.05745 0.02873 0.02873 0.00000 Condensed to atoms (all electrons): 1 2 1 F 8.908223 0.334135 2 H 0.334135 0.423506 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 -0.242358 0.000000 2 H 0.242358 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): = 13.2230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9545 Tot= 1.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3923 YY= -5.3923 ZZ= -3.3463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6820 YY= -0.6820 ZZ= 1.3640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9233 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1519 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1519 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.8972 YYYY= -2.8972 ZZZZ= -2.5358 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9657 XXZZ= -1.1828 YYZZ= -1.1828 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.179785525706D+00 E-N=-2.506902900343D+02 KE= 1.000206182568D+02 Symmetry A1 KE= 8.740340598163D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 6.308606137561D+00 Symmetry B2 KE= 6.308606137561D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.278172 37.249749 2 O -1.582585 3.752887 3 O -0.746217 2.699067 4 O -0.628644 3.154303 5 O -0.628644 3.154303 6 V 0.183316 0.859974 7 V 0.807627 2.428379 8 V 1.411045 4.145891 9 V 1.411045 4.145891 10 V 1.416455 3.353221 11 V 1.604438 2.453603 12 V 1.604438 2.453603 13 V 2.134336 5.090780 14 V 2.492095 4.882785 15 V 4.004602 5.740000 16 V 4.004602 5.740000 17 V 4.277949 6.012654 18 V 4.277949 6.012654 19 V 5.052770 7.001679 Total kinetic energy from orbitals= 1.000206182568D+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 13:43:17 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\F1H1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 ,1\F\H,1,0.91945793\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.01931 25\MP2=-100.2231994\MP3=-100.2258801\PUHF=-100.0193125\PMP2-0=-100.223 1994\MP4SDQ=-100.2280576\CCSD=-100.2281573\CCSD(T)=-100.2300988\RMSD=1 .611e-09\PG=C*V [C*(H1F1)]\\@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:43:17 2019.