diff --git a/G09/F2/F2_vtz.out b/G09/F2/F2_vtz.out new file mode 100644 index 0000000..4d55c08 --- /dev/null +++ b/G09/F2/F2_vtz.out @@ -0,0 +1,2822 @@ + Entering Gaussian System, Link 0=g09 + Input=F2_vtz.inp + Output=F2_vtz.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42318/Gau-41928.inp" -scrdir="/mnt/beegfs/tmpdir/42318/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41929. + + 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 + 1-Apr-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 Mon Apr 1 16:19:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + F 1 FF + Variables: + FF 1.38793 + + 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 19 + AtmWgt= 18.9984033 18.9984033 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.6288670 + AtZNuc= 9.0000000 9.0000000 + Leave Link 101 at Mon Apr 1 16:19:08 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 9 0 0.000000 0.000000 1.387925 + --------------------------------------------------------------------- + Stoichiometry F2 + Framework group D*H[C*(F.F)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.693963 + 2 9 0 0.000000 0.000000 -0.693963 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 + Leave Link 202 at Mon Apr 1 16:19:09 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: 6 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 + 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 1.311399203773 + 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 1.311399203773 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773 + 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 1.311399203773 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.311399203773 + 0.1917000000D+01 0.1000000000D+01 + Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.311399203773 + 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 F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.311399203773 + 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 F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.311399203773 + 0.2257000000D+01 0.1000000000D+01 + Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.311399203773 + 0.3041000000D+00 0.1000000000D+01 + Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.311399203773 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.311399203773 + 0.9132000000D+00 0.1000000000D+01 + Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.311399203773 + 0.2672000000D+00 0.1000000000D+01 + Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.311399203773 + 0.3107000000D+01 0.1000000000D+01 + Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.311399203773 + 0.8550000000D+00 0.1000000000D+01 + Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.311399203773 + 0.1917000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of AG symmetry. + There are 3 symmetry adapted cartesian basis functions of B1G symmetry. + There are 8 symmetry adapted cartesian basis functions of B2G symmetry. + There are 8 symmetry adapted cartesian basis functions of B3G symmetry. + There are 3 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 3 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 3 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 30.8830445249 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= 1 SFac= 4.00D+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 Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0 + (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. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 2.22D-02 NBF= 13 3 7 7 3 13 7 7 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 + Leave Link 302 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.67D-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= -198.711999346919 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) + (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Apr 1 16:19:09 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=3679175. + IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 + LenX= 33078773 LenY= 33073432 + 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -198.720601225567 + DIIS: error= 8.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -198.720601225567 IErMin= 1 ErrMin= 8.55D-02 + ErrMax= 8.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01 + IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.762 Goal= None Shift= 0.000 + GapD= 0.762 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.80D-03 MaxDP=2.44D-02 OVMax= 3.66D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -198.753956779187 Delta-E= -0.033355553620 Rises=F Damp=F + DIIS: error= 7.64D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -198.753956779187 IErMin= 2 ErrMin= 7.64D-03 + ErrMax= 7.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.84D-01 + IDIUse=3 WtCom= 9.24D-01 WtEn= 7.64D-02 + Coeff-Com: -0.388D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.358D-01 0.104D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=2.59D-04 MaxDP=2.35D-03 DE=-3.34D-02 OVMax= 9.02D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -198.754805726795 Delta-E= -0.000848947608 Rises=F Damp=F + DIIS: error= 1.85D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -198.754805726795 IErMin= 3 ErrMin= 1.85D-03 + ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.91D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.85D-02 + Coeff-Com: -0.169D-01 0.187D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.166D-01 0.184D+00 0.833D+00 + Gap= 0.772 Goal= None Shift= 0.000 + RMSDP=7.60D-05 MaxDP=1.02D-03 DE=-8.49D-04 OVMax= 1.59D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -198.754870939223 Delta-E= -0.000065212429 Rises=F Damp=F + DIIS: error= 6.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -198.754870939223 IErMin= 4 ErrMin= 6.28D-04 + ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 1.41D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 + Coeff-Com: 0.420D-03-0.231D-01 0.163D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.418D-03-0.230D-01 0.162D-01 0.101D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=2.00D-04 DE=-6.52D-05 OVMax= 6.56D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -198.754873359413 Delta-E= -0.000002420189 Rises=F Damp=F + DIIS: error= 7.96D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -198.754873359413 IErMin= 5 ErrMin= 7.96D-05 + ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 3.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00 + Coeff: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=3.64D-06 MaxDP=4.31D-05 DE=-2.42D-06 OVMax= 7.94D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -198.754873466217 Delta-E= -0.000000106804 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -198.754873466217 IErMin= 6 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01 + Coeff: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=4.89D-07 MaxDP=4.64D-06 DE=-1.07D-07 OVMax= 1.43D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -198.754873467614 Delta-E= -0.000000001397 Rises=F Damp=F + DIIS: error= 7.58D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -198.754873467614 IErMin= 7 ErrMin= 7.58D-07 + ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00 + Coeff: 0.119D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=3.95D-08 MaxDP=4.61D-07 DE=-1.40D-09 OVMax= 1.30D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -198.754873467625 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.97D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -198.754873467625 IErMin= 8 ErrMin= 2.97D-08 + ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01 + Coeff-Com: -0.143D+00 0.112D+01 + Coeff: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01 + Coeff: -0.143D+00 0.112D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=2.14D-09 MaxDP=1.76D-08 DE=-1.12D-11 OVMax= 6.51D-08 + + SCF Done: E(ROHF) = -198.754873468 A.U. after 8 cycles + NFock= 8 Conv=0.21D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.985758141439D+02 PE=-5.381987113620D+02 EE= 1.099849792256D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Apr 1 16:19:10 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.67D-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 1.05D-04 + Largest core mixing into a valence orbital is 2.12D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 2.12D-05 + Range of M.O.s used for correlation: 3 60 + NBasis= 60 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51 + Singles contribution to E2= -0.2439859888D-15 + Leave Link 801 at Mon Apr 1 16:19:11 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33267022 + LASXX= 78741 LTotXX= 78741 LenRXX= 163661 + LTotAB= 84920 MaxLAS= 579768 LenRXY= 0 + NonZer= 242402 LenScr= 720896 LnRSAI= 579768 + LnScr1= 1441792 LExtra= 0 Total= 2906117 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (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= 4 MOrb= 7 LenV= 33267022 + LASXX= 78741 LTotXX= 78741 LenRXX= 144426 + LTotAB= 65685 MaxLAS= 579768 LenRXY= 0 + NonZer= 223167 LenScr= 720896 LnRSAI= 579768 + LnScr1= 1441792 LExtra= 0 Total= 2886882 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (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 = 0.1288296502D-01 E2= -0.6560700868D-01 + alpha-beta T2 = 0.7955748132D-01 E2= -0.3884916146D+00 + beta-beta T2 = 0.1288296502D-01 E2= -0.6560700868D-01 + ANorm= 0.1051343622D+01 + E2 = -0.5197056320D+00 EUMP2 = -0.19927457909959D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19875487347D+03 E(PMP2)= -0.19927457910D+03 + Leave Link 804 at Mon Apr 1 16:19:12 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 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=3623783. + 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= 1830 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= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.90922646D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1185158D-02 conv= 1.00D-05. + RLE energy= -0.5093635508 + E3= 0.14598014D-02 EROMP3= -0.19927311930D+03 + E4(SDQ)= -0.68275353D-02 ROMP4(SDQ)= -0.19927994683D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.50915357 E(Corr)= -199.26402703 + NORM(A)= 0.10480390D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2371809D-01 conv= 1.00D-05. + RLE energy= -0.5088752502 + DE(Corr)= -0.50777731 E(CORR)= -199.26265078 Delta= 1.38D-03 + NORM(A)= 0.10479278D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0064610D-01 conv= 1.00D-05. + RLE energy= -0.5155015788 + DE(Corr)= -0.51209620 E(CORR)= -199.26696967 Delta=-4.32D-03 + NORM(A)= 0.10504195D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2436345D-01 conv= 1.00D-05. + RLE energy= -0.5239857414 + DE(Corr)= -0.51486819 E(CORR)= -199.26974166 Delta=-2.77D-03 + NORM(A)= 0.10568975D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.2952281D-02 conv= 1.00D-05. + RLE energy= -0.5231230434 + DE(Corr)= -0.52443677 E(CORR)= -199.27931024 Delta=-9.57D-03 + NORM(A)= 0.10561633D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0735317D-02 conv= 1.00D-05. + RLE energy= -0.5234008586 + DE(Corr)= -0.52301702 E(CORR)= -199.27789048 Delta= 1.42D-03 + NORM(A)= 0.10564799D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3925911D-03 conv= 1.00D-05. + RLE energy= -0.5233981510 + DE(Corr)= -0.52340160 E(CORR)= -199.27827507 Delta=-3.85D-04 + NORM(A)= 0.10564898D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.5621285D-04 conv= 1.00D-05. + RLE energy= -0.5234040202 + DE(Corr)= -0.52340401 E(CORR)= -199.27827747 Delta=-2.40D-06 + NORM(A)= 0.10564885D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7256764D-04 conv= 1.00D-05. + RLE energy= -0.5234012456 + DE(Corr)= -0.52340038 E(CORR)= -199.27827385 Delta= 3.63D-06 + NORM(A)= 0.10564883D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.5164713D-05 conv= 1.00D-05. + RLE energy= -0.5234023468 + DE(Corr)= -0.52340131 E(CORR)= -199.27827477 Delta=-9.25D-07 + NORM(A)= 0.10564890D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1476442D-05 conv= 1.00D-05. + RLE energy= -0.5234020093 + DE(Corr)= -0.52340176 E(CORR)= -199.27827522 Delta=-4.49D-07 + NORM(A)= 0.10564892D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9350261D-06 conv= 1.00D-05. + RLE energy= -0.5234020251 + DE(Corr)= -0.52340202 E(CORR)= -199.27827548 Delta=-2.60D-07 + NORM(A)= 0.10564892D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1784850D-06 conv= 1.00D-05. + RLE energy= -0.5234019675 + DE(Corr)= -0.52340198 E(CORR)= -199.27827544 Delta= 4.08D-08 + NORM(A)= 0.10564892D+01 + CI/CC converged in 13 iterations to DelEn= 4.08D-08 Conv= 1.00D-07 ErrA1= 1.18D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 10 10 -0.157618D+00 + Largest amplitude= 1.58D-01 + Time for triples= 474.36 seconds. + T4(CCSD)= -0.18048876D-01 + T5(CCSD)= 0.66407242D-03 + CCSD(T)= -0.19929566025D+03 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 17:16:28 2019, MaxMem= 33554432 cpu: 486.2 + (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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) + (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423 + Alpha occ. eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979 + Alpha virt. eigenvalues -- 0.11338 0.83513 0.87004 0.87004 0.97703 + Alpha virt. eigenvalues -- 0.99955 0.99955 1.16854 1.74633 1.88239 + Alpha virt. eigenvalues -- 1.88239 2.08093 2.08093 2.33062 2.33062 + Alpha virt. eigenvalues -- 2.41636 2.84731 2.84731 3.31296 4.80126 + Alpha virt. eigenvalues -- 4.89887 4.89887 5.08732 5.08732 5.79249 + Alpha virt. eigenvalues -- 6.86310 6.86310 6.89252 7.12719 7.12719 + Alpha virt. eigenvalues -- 7.31388 7.31388 7.34717 7.34717 7.45375 + Alpha virt. eigenvalues -- 7.45375 7.84365 7.84365 8.19729 8.70389 + Alpha virt. eigenvalues -- 8.70389 8.71233 8.71233 8.86238 8.86238 + Alpha virt. eigenvalues -- 8.99105 9.38859 9.38859 10.01689 10.21523 + Alpha virt. eigenvalues -- 10.95013 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O + Eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423 + 1 1 F 1S 0.69083 0.69071 -0.15145 -0.16386 0.00000 + 2 2S -0.00511 -0.00561 0.37868 0.41063 0.00000 + 3 3S 0.03041 0.03071 0.11059 0.12670 0.00000 + 4 4S 0.00155 0.00226 0.21590 0.28943 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.27018 + 7 5PZ -0.00083 -0.00094 -0.03585 0.03897 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.33319 + 10 6PZ 0.00031 0.00087 -0.05748 0.04377 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.21025 + 13 7PZ -0.00020 -0.00054 -0.01387 0.01343 0.00000 + 14 8D 0 -0.00017 -0.00008 0.00258 -0.00238 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00289 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00007 -0.00049 0.01265 -0.00526 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01531 + 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 -0.00011 0.00016 -0.00324 0.00108 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 0.00494 + 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 F 1S 0.69083 -0.69071 -0.15145 0.16386 0.00000 + 32 2S -0.00511 0.00561 0.37868 -0.41063 0.00000 + 33 3S 0.03041 -0.03071 0.11059 -0.12670 0.00000 + 34 4S 0.00155 -0.00226 0.21590 -0.28943 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.27018 + 37 5PZ 0.00083 -0.00094 0.03585 0.03897 0.00000 + 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6PY 0.00000 0.00000 0.00000 0.00000 0.33319 + 40 6PZ -0.00031 0.00087 0.05748 0.04377 0.00000 + 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 7PY 0.00000 0.00000 0.00000 0.00000 0.21025 + 43 7PZ 0.00020 -0.00054 0.01387 0.01343 0.00000 + 44 8D 0 -0.00017 0.00008 0.00258 0.00238 0.00000 + 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00289 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.00007 0.00049 0.01265 0.00526 0.00000 + 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.01531 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00011 0.00016 0.00324 0.00108 0.00000 + 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00494 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979 0.11338 + 1 1 F 1S 0.00000 -0.03805 0.00000 0.00000 0.05359 + 2 2S 0.00000 0.08556 0.00000 0.00000 -0.13580 + 3 3S 0.00000 0.03574 0.00000 0.00000 -0.04470 + 4 4S 0.00000 0.12463 0.00000 0.00000 -0.36697 + 5 5PX 0.27018 0.00000 0.00000 0.29650 0.00000 + 6 5PY 0.00000 0.00000 0.29650 0.00000 0.00000 + 7 5PZ 0.00000 0.24964 0.00000 0.00000 0.28381 + 8 6PX 0.33319 0.00000 0.00000 0.36239 0.00000 + 9 6PY 0.00000 0.00000 0.36239 0.00000 0.00000 + 10 6PZ 0.00000 0.33070 0.00000 0.00000 0.34487 + 11 7PX 0.21025 0.00000 0.00000 0.26271 0.00000 + 12 7PY 0.00000 0.00000 0.26271 0.00000 0.00000 + 13 7PZ 0.00000 0.19924 0.00000 0.00000 0.58571 + 14 8D 0 0.00000 -0.00610 0.00000 0.00000 0.00627 + 15 8D+1 -0.00289 0.00000 0.00000 -0.00007 0.00000 + 16 8D-1 0.00000 0.00000 -0.00007 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.02856 0.00000 0.00000 0.00440 + 20 9D+1 -0.01531 0.00000 0.00000 0.00172 0.00000 + 21 9D-1 0.00000 0.00000 0.00172 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 0.00545 0.00000 0.00000 0.00200 + 25 10F+1 0.00494 0.00000 0.00000 0.00110 0.00000 + 26 10F-1 0.00000 0.00000 0.00110 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 F 1S 0.00000 -0.03805 0.00000 0.00000 -0.05359 + 32 2S 0.00000 0.08556 0.00000 0.00000 0.13580 + 33 3S 0.00000 0.03574 0.00000 0.00000 0.04470 + 34 4S 0.00000 0.12463 0.00000 0.00000 0.36697 + 35 5PX 0.27018 0.00000 0.00000 -0.29650 0.00000 + 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+ 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 10F-1 0.00005 + 57 10F+2 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.96376 0.98188 0.98188 0.00000 + 2 2S 1.09474 0.54737 0.54737 0.00000 + 3 3S 0.27639 0.13820 0.13820 0.00000 + 4 4S 0.63245 0.31622 0.31622 0.00000 + 5 5PX 0.60871 0.30435 0.30435 0.00000 + 6 5PY 0.60871 0.30435 0.30435 0.00000 + 7 5PZ 0.26884 0.13442 0.13442 0.00000 + 8 6PX 0.92350 0.46175 0.46175 0.00000 + 9 6PY 0.92350 0.46175 0.46175 0.00000 + 10 6PZ 0.51523 0.25762 0.25762 0.00000 + 11 7PX 0.46381 0.23191 0.23191 0.00000 + 12 7PY 0.46381 0.23191 0.23191 0.00000 + 13 7PZ 0.23445 0.11723 0.11723 0.00000 + 14 8D 0 0.00069 0.00034 0.00034 0.00000 + 15 8D+1 0.00012 0.00006 0.00006 0.00000 + 16 8D-1 0.00012 0.00006 0.00006 0.00000 + 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0.00000 + 41 7PX 0.46381 0.23191 0.23191 0.00000 + 42 7PY 0.46381 0.23191 0.23191 0.00000 + 43 7PZ 0.23445 0.11723 0.11723 0.00000 + 44 8D 0 0.00069 0.00034 0.00034 0.00000 + 45 8D+1 0.00012 0.00006 0.00006 0.00000 + 46 8D-1 0.00012 0.00006 0.00006 0.00000 + 47 8D+2 0.00000 0.00000 0.00000 0.00000 + 48 8D-2 0.00000 0.00000 0.00000 0.00000 + 49 9D 0 0.01275 0.00638 0.00638 0.00000 + 50 9D+1 0.00363 0.00182 0.00182 0.00000 + 51 9D-1 0.00363 0.00182 0.00182 0.00000 + 52 9D+2 0.00000 0.00000 0.00000 0.00000 + 53 9D-2 0.00000 0.00000 0.00000 0.00000 + 54 10F 0 0.00069 0.00035 0.00035 0.00000 + 55 10F+1 0.00023 0.00012 0.00012 0.00000 + 56 10F-1 0.00023 0.00012 0.00012 0.00000 + 57 10F+2 0.00000 0.00000 0.00000 0.00000 + 58 10F-2 0.00000 0.00000 0.00000 0.00000 + 59 10F+3 0.00000 0.00000 0.00000 0.00000 + 60 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 8.962613 0.037387 + 2 F 0.037387 8.962613 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 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 + 2 F 0.000000 0.000000 + Electronic spatial extent (au): = 51.4420 + 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= -9.4045 YY= -9.4045 ZZ= -8.7456 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2196 YY= -0.2196 ZZ= 0.4392 + 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= -5.2678 YYYY= -5.2678 ZZZZ= -28.2957 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.7559 XXZZ= -6.2923 YYZZ= -6.2923 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.088304452486D+01 E-N=-5.381987115505D+02 KE= 1.985758141439D+02 + Symmetry AG KE= 8.807559959117D+01 + Symmetry B1G KE= 1.714599318062D-34 + Symmetry B2G KE= 7.381718468606D+00 + Symmetry B3G KE= 7.381718468606D+00 + Symmetry AU KE= 2.909475590484D-34 + Symmetry B1U KE= 8.335061230451D+01 + Symmetry B2U KE= 6.193082655515D+00 + Symmetry B3U KE= 6.193082655515D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -26.426369 37.258170 + 2 (SGU)--O -26.426122 37.254267 + 3 (SGG)--O -1.776536 3.667246 + 4 (SGU)--O -1.490576 4.421040 + 5 (PIU)--O -0.814227 3.096541 + 6 (PIU)--O -0.814227 3.096541 + 7 (SGG)--O -0.758824 3.112384 + 8 (PIG)--O -0.659795 3.690859 + 9 (PIG)--O -0.659795 3.690859 + 10 (SGU)--V 0.113380 4.014990 + 11 (SGU)--V 0.835128 2.497532 + 12 (PIU)--V 0.870038 2.381023 + 13 (PIU)--V 0.870038 2.381023 + 14 (SGG)--V 0.977035 2.243340 + 15 (PIG)--V 0.999554 2.173113 + 16 (PIG)--V 0.999554 2.173113 + 17 (SGG)--V 1.168538 3.041635 + 18 (SGU)--V 1.746327 3.588098 + 19 (PIU)--V 1.882391 2.752784 + 20 (PIU)--V 1.882391 2.752784 + 21 (DLTG)--V 2.080932 2.841234 + 22 (DLTG)--V 2.080932 2.841234 + 23 (DLTU)--V 2.330622 3.127724 + 24 (DLTU)--V 2.330622 3.127724 + 25 (SGG)--V 2.416360 4.235912 + 26 (PIG)--V 2.847312 3.737997 + 27 (PIG)--V 2.847312 3.737997 + 28 (SGU)--V 3.312956 5.130360 + 29 (SGG)--V 4.801257 11.772817 + 30 (PIU)--V 4.898874 11.781488 + 31 (PIU)--V 4.898874 11.781488 + 32 (PIG)--V 5.087322 11.993042 + 33 (PIG)--V 5.087322 11.993042 + 34 (SGU)--V 5.792493 11.589093 + 35 (PIU)--V 6.863098 8.276746 + 36 (PIU)--V 6.863098 8.276746 + 37 (SGG)--V 6.892516 8.786946 + 38 (DLTG)--V 7.127186 8.465092 + 39 (DLTG)--V 7.127186 8.465092 + 40 (PHIU)--V 7.313885 8.609218 + 41 (PHIU)--V 7.313885 8.609218 + 42 (PHIG)--V 7.347174 8.643829 + 43 (PHIG)--V 7.347174 8.643829 + 44 (DLTU)--V 7.453754 8.831479 + 45 (DLTU)--V 7.453754 8.831479 + 46 (PIG)--V 7.843652 9.691457 + 47 (PIG)--V 7.843652 9.691457 + 48 (SGU)--V 8.197287 11.656190 + 49 (DLTG)--V 8.703890 12.367745 + 50 (DLTG)--V 8.703890 12.367745 + 51 (PIU)--V 8.712329 12.414991 + 52 (PIU)--V 8.712329 12.414991 + 53 (DLTU)--V 8.862384 12.482758 + 54 (DLTU)--V 8.862384 12.482758 + 55 (SGG)--V 8.991046 19.124446 + 56 (PIG)--V 9.388585 12.672221 + 57 (PIG)--V 9.388585 12.672221 + 58 (SGG)--V 10.016885 25.038126 + 59 (SGU)--V 10.215233 14.801910 + 60 (SGU)--V 10.950129 32.540580 + Total kinetic energy from orbitals= 1.985758141439D+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 F(19) 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 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 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 17:16:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\F2\LOOS\01-Apr-2019\0\\# + p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio + n=ES64L-G09RevD.01\State=1-SGG\HF=-198.7548735\MP2=-199.2745791\MP3=-1 + 99.2731193\PUHF=-198.7548735\PMP2-0=-199.2745791\MP4SDQ=-199.2799468\C + CSD=-199.2782754\CCSD(T)=-199.2956602\RMSD=2.138e-09\PG=D*H [C*(F1.F1) + ]\\@ + + + MARY HAD A LITTLE LAMB + HIS FEET WERE BLACK AS SOOT, + AND EVERYWHERE THAT MARY WENT + HIS SOOTY FOOT HE PUT. + + -- NONAME + Job cpu time: 0 days 0 hours 8 minutes 9.0 seconds. + File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 17:16:28 2019. diff --git a/G09/F2/F_vdz.out b/G09/F2/F_vdz.out new file mode 100644 index 0000000..bf8f941 --- /dev/null +++ b/G09/F2/F_vdz.out @@ -0,0 +1,793 @@ + Entering Gaussian System, Link 0=g09 + Input=F_vdz.inp + Output=F_vdz.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41417.inp" -scrdir="/mnt/beegfs/tmpdir/42437/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41418. + + 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 + 1-Apr-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) 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=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Apr 1 14:48:25 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Mon Apr 1 14:48:26 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 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Mon Apr 1 14:48:26 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 22 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1640000000D+01 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Apr 1 14:48:26 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= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.47D-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= -99.2222381603939 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) + Leave Link 401 at Mon Apr 1 14:48:27 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=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + 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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3689482486251 + DIIS: error= 6.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02 + ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02 + IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.614 Goal= None Shift= 0.000 + GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F + DIIS: error= 5.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03 + ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 + Coeff-Com: 0.230D-01 0.977D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.217D-01 0.978D+00 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F + DIIS: error= 2.68D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03 + ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 + Coeff-Com: -0.182D-01 0.268D+00 0.751D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-01 0.260D+00 0.757D+00 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01 + Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 7.28D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08 + ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01 + Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.95D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09 + ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01 + Coeff: 0.107D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles + NFock= 7 Conv=0.79D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.28D-05 + Largest core mixing into a valence orbital is 1.44D-05 + Largest valence mixing into a core orbital is 5.94D-05 + Largest core mixing into a valence orbital is 3.10D-05 + Range of M.O.s used for correlation: 2 14 + NBasis= 14 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10 + Singles contribution to E2= -0.2619986399D-02 + Leave Link 801 at Mon Apr 1 14:48:28 2019, MaxMem= 33554432 cpu: 0.1 + (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= 33387806 + LASXX= 405 LTotXX= 405 LenRXX= 405 + LTotAB= 598 MaxLAS= 6240 LenRXY= 6240 + NonZer= 7332 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 727541 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33387806 + LASXX= 326 LTotXX= 326 LenRXX= 4680 + LTotAB= 232 MaxLAS= 4680 LenRXY= 232 + NonZer= 5499 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725808 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4247195279D-02 E2= -0.2433253292D-01 + alpha-beta T2 = 0.1834802549D-01 E2= -0.1055954125D+00 + beta-beta T2 = 0.2032552052D-02 E2= -0.1154501786D-01 + ANorm= 0.1012504905D+01 + E2 = -0.1440929497D+00 EUMP2 = -0.99515954889864D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99515954890D+02 + Leave Link 804 at Mon Apr 1 14:48:29 2019, MaxMem= 33554432 cpu: 0.1 + (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=828711. + 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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.10436362D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.8302664D-03 conv= 1.00D-05. + RLE energy= -0.1432452175 + E3= -0.95727190D-02 EROMP3= -0.99525527609D+02 + E4(SDQ)= -0.91239944D-03 ROMP4(SDQ)= -0.99526440008D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14323987 E(Corr)= -99.515101808 + NORM(A)= 0.10123559D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.9326191D-02 conv= 1.00D-05. + RLE energy= -0.1438538589 + DE(Corr)= -0.15269463 E(CORR)= -99.524556566 Delta=-9.45D-03 + NORM(A)= 0.10124541D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.6102669D-02 conv= 1.00D-05. + RLE energy= -0.1504851482 + DE(Corr)= -0.15279305 E(CORR)= -99.524654995 Delta=-9.84D-05 + NORM(A)= 0.10136794D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.7330470D-02 conv= 1.00D-05. + RLE energy= -0.1543351045 + DE(Corr)= -0.15396566 E(CORR)= -99.525827601 Delta=-1.17D-03 + NORM(A)= 0.10145248D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.9693102D-03 conv= 1.00D-05. + RLE energy= -0.1543510678 + DE(Corr)= -0.15469273 E(CORR)= -99.526554666 Delta=-7.27D-04 + NORM(A)= 0.10145383D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.5834333D-03 conv= 1.00D-05. + RLE energy= -0.1547793891 + DE(Corr)= -0.15470108 E(CORR)= -99.526563023 Delta=-8.36D-06 + NORM(A)= 0.10146361D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4370846D-05 conv= 1.00D-05. + RLE energy= -0.1547787778 + DE(Corr)= -0.15477910 E(CORR)= -99.526641040 Delta=-7.80D-05 + NORM(A)= 0.10146358D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.6442299D-06 conv= 1.00D-05. + RLE energy= -0.1547788777 + DE(Corr)= -0.15477882 E(CORR)= -99.526640760 Delta= 2.80D-07 + NORM(A)= 0.10146358D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.9588109D-07 conv= 1.00D-05. + RLE energy= -0.1547788786 + DE(Corr)= -0.15477888 E(CORR)= -99.526640820 Delta=-6.05D-08 + NORM(A)= 0.10146358D+01 + CI/CC converged in 9 iterations to DelEn=-6.05D-08 Conv= 1.00D-07 ErrA1= 8.96D-07 Conv= 1.00D-05 + Largest amplitude= 4.76D-02 + Time for triples= 1.21 seconds. + T4(CCSD)= -0.94155097D-03 + T5(CCSD)= 0.41431909D-04 + CCSD(T)= -0.99527540939D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507 + Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104 + Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507 + 1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000 + 2 2S 0.01386 0.51441 0.00000 0.00000 0.00000 + 3 3S -0.00250 0.56881 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000 + 5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167 + 7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000 + 8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545 + 10 6D 0 -0.00031 -0.00122 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 + 6 7 8 9 10 + V V V (A1G)--V (EG)--V + Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104 + 1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036 + 2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548 + 3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666 + 4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000 + 5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000 + 6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000 + 8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000 + 9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999 + 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 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 3.85587 3.85587 3.93026 3.93026 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 1.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 1.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04941 + 2 2S -0.10684 0.26481 + 3 3S -0.13592 0.29257 0.32355 + 4 4PX 0.00000 0.00000 0.00000 0.47251 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00002 -0.00063 -0.00069 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 + 6 7 8 9 10 + 6 4PZ 0.50647 + 7 5PX 0.00000 0.21495 + 8 5PY 0.00000 0.00000 0.21495 + 9 5PZ 0.30989 0.00000 0.00000 0.18961 + 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 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04941 + 2 2S -0.10684 0.26481 + 3 3S -0.13592 0.29257 0.32355 + 4 4PX 0.00000 0.00000 0.00000 0.47251 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00002 -0.00063 -0.00069 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 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.21495 + 8 5PY 0.00000 0.00000 0.21495 + 9 5PZ 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 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09881 + 2 2S -0.04944 0.52961 + 3 3S -0.05030 0.46197 0.64710 + 4 4PX 0.00000 0.00000 0.00000 0.94503 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254 + 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 + 6 7 8 9 10 + 6 4PZ 0.50647 + 7 5PX 0.00000 0.42989 + 8 5PY 0.00000 0.00000 0.42989 + 9 5PZ 0.15196 0.00000 0.00000 0.18961 + 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 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99907 0.99954 0.99954 0.00000 + 2 2S 0.94215 0.47107 0.47107 0.00000 + 3 3S 1.05878 0.52939 0.52939 0.00000 + 4 4PX 1.25757 0.62878 0.62878 0.00000 + 5 4PY 1.25757 0.62878 0.62878 0.00000 + 6 4PZ 0.65843 0.65843 0.00000 0.65843 + 7 5PX 0.74243 0.37122 0.37122 0.00000 + 8 5PY 0.74243 0.37122 0.37122 0.00000 + 9 5PZ 0.34157 0.34157 0.00000 0.34157 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 9.9430 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7433 YY= -4.7433 ZZ= -3.8871 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2854 YY= -0.2854 ZZ= 0.5708 + 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= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01 + Symmetry AG KE= 8.270514271257D+01 + Symmetry B1G KE= 0.000000000000D+00 + Symmetry B2G KE= 1.024234899483D-37 + Symmetry B3G KE= 1.024234899483D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.460250014456D+00 + Symmetry B2U KE= 6.604294260079D+00 + Symmetry B3U KE= 6.604294260079D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.399410 37.263577 + 2 (A1G)--O -1.654569 4.088995 + 3 O -0.818504 3.302147 + 4 O -0.715066 3.302147 + 5 O -0.715066 3.460250 + 6 V 1.318595 4.242589 + 7 V 1.386748 4.400692 + 8 V 1.386748 4.400692 + 9 (A1G)--V 1.719981 5.189987 + 10 (EG)--V 3.831038 5.739970 + 11 (T2G)--V 3.855866 5.740000 + 12 (T2G)--V 3.855866 5.740000 + 13 (T2G)--V 3.930262 5.740000 + 14 (EG)--V 3.930262 5.740000 + Total kinetic energy from orbitals= 1.028342312616D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.984518 -2.984518 5.969035 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000 + 1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000 + Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1(2)\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R + evD.01\HF=-99.3718619\MP2=-99.5159549\MP3=-99.5255276\PUHF=-99.3718619 + \PMP2-0=-99.5159549\MP4SDQ=-99.52644\CCSD=-99.5266408\CCSD(T)=-99.5275 + 409\RMSD=7.912e-10\PG=OH [O(F1)]\\@ + + + TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS + BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. + + -- KONRAD LORENZ + Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 14:48:52 2019. diff --git a/G09/F2/F_vqz.out b/G09/F2/F_vqz.out new file mode 100644 index 0000000..6d53a14 --- /dev/null +++ b/G09/F2/F_vqz.out @@ -0,0 +1,2488 @@ + Entering Gaussian System, Link 0=g09 + Input=F_vqz.inp + Output=F_vqz.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41420.inp" -scrdir="/mnt/beegfs/tmpdir/42437/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41421. + + 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 + 1-Apr-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 Mon Apr 1 14:48:52 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Mon Apr 1 14:48:52 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 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Mon Apr 1 14:48:52 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: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7453000000D+05 0.2873600224D-03 + 0.1117000000D+05 0.2212038553D-02 + 0.2543000000D+04 0.1171492028D-01 + 0.7210000000D+03 0.4706365356D-01 + 0.2359000000D+03 0.1588429298D+00 + 0.8560000000D+02 0.3885366083D+00 + 0.3355000000D+02 0.6570324899D+00 + 0.5915000000D+01 -0.5118788342D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1117000000D+05 -0.1141274556D-04 + 0.7210000000D+03 -0.5115026431D-03 + 0.2359000000D+03 -0.2370727647D-02 + 0.8560000000D+02 -0.2583561698D-01 + 0.3355000000D+02 -0.1101023293D+00 + 0.1393000000D+02 -0.4731854536D+00 + 0.5915000000D+01 -0.4549122484D+00 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1843000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7124000000D+00 0.1000000000D+01 + Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2637000000D+00 0.1000000000D+01 + Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.8039000000D+02 0.3138418892D-01 + 0.1863000000D+02 0.2185767586D+00 + 0.5694000000D+01 0.8332559023D+00 + Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1953000000D+01 0.1000000000D+01 + Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.6702000000D+00 0.1000000000D+01 + Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.2166000000D+00 0.1000000000D+01 + Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.5014000000D+01 0.1000000000D+01 + Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1725000000D+01 0.1000000000D+01 + Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.5860000000D+00 0.1000000000D+01 + Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.3562000000D+01 0.1000000000D+01 + Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.1148000000D+01 0.1000000000D+01 + Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.2376000000D+01 0.1000000000D+01 + There are 20 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 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 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 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Apr 1 14:48:53 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= 55 RedAO= T EigKep= 8.40D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Mon Apr 1 14:48:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 14:48:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 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= -99.2699523488487 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) + (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (A2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Mon Apr 1 14:48:54 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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3949651347412 + DIIS: error= 1.15D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3949651347412 IErMin= 1 ErrMin= 1.15D-01 + ErrMax= 1.15D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.923 Goal= None Shift= 0.000 + GapD= 0.923 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.61D-03 MaxDP=4.01D-02 OVMax= 6.89D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4012868397607 Delta-E= -0.006321705020 Rises=F Damp=T + DIIS: error= 5.70D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.4012868397607 IErMin= 2 ErrMin= 5.70D-02 + ErrMax= 5.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.17D-01 + IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 + Coeff-Com: -0.911D+00 0.191D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.392D+00 0.139D+01 + Gap= 0.883 Goal= None Shift= 0.000 + RMSDP=5.56D-04 MaxDP=1.15D-02 DE=-6.32D-03 OVMax= 4.55D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4079162706575 Delta-E= -0.006629430897 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.4079162706575 IErMin= 3 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.04D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: -0.344D+00 0.631D+00 0.712D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.305D+00 0.560D+00 0.745D+00 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=3.75D-04 MaxDP=1.35D-02 DE=-6.63D-03 OVMax= 2.02D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4088407654314 Delta-E= -0.000924494774 Rises=F Damp=F + DIIS: error= 3.74D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.4088407654314 IErMin= 4 ErrMin= 3.74D-03 + ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.26D-03 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 + Coeff-Com: -0.983D-01 0.186D+00-0.265D-01 0.939D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.946D-01 0.179D+00-0.255D-01 0.941D+00 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=1.13D-04 MaxDP=3.81D-03 DE=-9.24D-04 OVMax= 6.40D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089343233218 Delta-E= -0.000093557890 Rises=F Damp=F + DIIS: error= 1.99D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.4089343233218 IErMin= 5 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.07D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: -0.713D-01 0.133D+00 0.965D-01-0.339D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.699D-01 0.131D+00 0.946D-01-0.332D+00 0.118D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=6.30D-04 DE=-9.36D-05 OVMax= 1.52D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089448402056 Delta-E= -0.000010516884 Rises=F Damp=F + DIIS: error= 9.40D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.4089448402056 IErMin= 6 ErrMin= 9.40D-04 + ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.96D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03 + Coeff-Com: -0.364D-03 0.158D-02-0.168D-01-0.277D+00 0.314D-01 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.361D-03 0.157D-02-0.166D-01-0.275D+00 0.311D-01 0.126D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=1.42D-03 DE=-1.05D-05 OVMax= 2.62D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518004078 Delta-E= -0.000006960202 Rises=F Damp=F + DIIS: error= 9.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.4089518004078 IErMin= 7 ErrMin= 9.41D-06 + ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.80D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01 + Coeff: 0.105D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=3.44D-07 MaxDP=8.08D-06 DE=-6.96D-06 OVMax= 1.85D-05 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008364 Delta-E= -0.000000000429 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -99.4089518008364 IErMin= 8 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02 + Coeff-Com: -0.144D+00 0.114D+01 + Coeff: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02 + Coeff: -0.144D+00 0.114D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=4.80D-08 MaxDP=1.36D-06 DE=-4.29D-10 OVMax= 2.17D-06 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008499 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 5.02D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -99.4089518008499 IErMin= 9 ErrMin= 5.02D-07 + ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03 + Coeff-Com: 0.227D-02-0.110D+00 0.111D+01 + Coeff: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03 + Coeff: 0.227D-02-0.110D+00 0.111D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=7.18D-07 DE=-1.36D-11 OVMax= 1.15D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008517 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.31D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -99.4089518008517 IErMin=10 ErrMin= 6.31D-08 + ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04 + Coeff-Com: 0.286D-03 0.699D-02-0.119D+00 0.111D+01 + Coeff: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04 + Coeff: 0.286D-03 0.699D-02-0.119D+00 0.111D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.76D-09 MaxDP=9.28D-08 DE=-1.75D-12 OVMax= 1.60D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.4089518009 A.U. after 10 cycles + NFock= 10 Conv=0.28D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.940947638360D+01 PE=-2.386675320785D+02 EE= 3.984910389408D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Apr 1 14:48:56 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+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 8.03D-05 + Largest core mixing into a valence orbital is 1.41D-05 + Largest valence mixing into a core orbital is 9.69D-05 + Largest core mixing into a valence orbital is 3.07D-05 + Range of M.O.s used for correlation: 2 55 + NBasis= 55 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 54 NOA= 4 NOB= 3 NVA= 50 NVB= 51 + Singles contribution to E2= -0.3524356664D-02 + Leave Link 801 at Mon Apr 1 14:48:57 2019, MaxMem= 33554432 cpu: 0.8 + (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= 33220399 + LASXX= 37381 LTotXX= 37381 LenRXX= 37381 + LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760 + NonZer= 591192 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2015933 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33220399 + LASXX= 28395 LTotXX= 28395 LenRXX= 402570 + LTotAB= 26190 MaxLAS= 402570 LenRXY= 26190 + NonZer= 443394 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1739480 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5489949331D-02 E2= -0.3529935158D-01 + alpha-beta T2 = 0.2513756717D-01 E2= -0.1710549374D+00 + beta-beta T2 = 0.2742364231D-02 E2= -0.1678484032D-01 + ANorm= 0.1016994194D+01 + E2 = -0.2266634860D+00 EUMP2 = -0.99635615286841D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99408951801D+02 E(PMP2)= -0.99635615287D+02 + Leave Link 804 at Mon Apr 1 14:49:00 2019, MaxMem= 33554432 cpu: 2.8 + (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=5706150. + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.12059962D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3635664D-02 conv= 1.00D-05. + RLE energy= -0.2240833651 + E3= -0.94571437D-02 EROMP3= -0.99645072431D+02 + E4(SDQ)= -0.34707196D-03 ROMP4(SDQ)= -0.99645419503D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22405269 E(Corr)= -99.633004488 + NORM(A)= 0.10164766D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.3671065D-02 conv= 1.00D-05. + RLE energy= -0.2257599371 + DE(Corr)= -0.23335993 E(CORR)= -99.642311728 Delta=-9.31D-03 + NORM(A)= 0.10167568D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.2192744D-02 conv= 1.00D-05. + RLE energy= -0.2296472058 + DE(Corr)= -0.23380783 E(CORR)= -99.642759628 Delta=-4.48D-04 + NORM(A)= 0.10175901D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.8306551D-02 conv= 1.00D-05. + RLE energy= -0.2402179579 + DE(Corr)= -0.23472932 E(CORR)= -99.643681122 Delta=-9.21D-04 + NORM(A)= 0.10205547D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4455058D-02 conv= 1.00D-05. + RLE energy= -0.2356264269 + DE(Corr)= -0.23749511 E(CORR)= -99.646446910 Delta=-2.77D-03 + NORM(A)= 0.10192010D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.5818524D-03 conv= 1.00D-05. + RLE energy= -0.2365696681 + DE(Corr)= -0.23632081 E(CORR)= -99.645272611 Delta= 1.17D-03 + NORM(A)= 0.10194777D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.8179446D-04 conv= 1.00D-05. + RLE energy= -0.2365676059 + DE(Corr)= -0.23656848 E(CORR)= -99.645520278 Delta=-2.48D-04 + NORM(A)= 0.10194768D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.1001957D-05 conv= 1.00D-05. + RLE energy= -0.2365678945 + DE(Corr)= -0.23656811 E(CORR)= -99.645519912 Delta= 3.65D-07 + NORM(A)= 0.10194763D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3550395D-05 conv= 1.00D-05. + RLE energy= -0.2365678244 + DE(Corr)= -0.23656778 E(CORR)= -99.645519580 Delta= 3.33D-07 + NORM(A)= 0.10194763D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.0908153D-06 conv= 1.00D-05. + RLE energy= -0.2365678507 + DE(Corr)= -0.23656781 E(CORR)= -99.645519613 Delta=-3.35D-08 + NORM(A)= 0.10194763D+01 + CI/CC converged in 10 iterations to DelEn=-3.35D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05 + Largest amplitude= 3.43D-02 + Time for triples= 134.36 seconds. + T4(CCSD)= -0.47709365D-02 + T5(CCSD)= 0.91116650D-04 + CCSD(T)= -0.99650199433D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 15:14:24 2019, MaxMem= 33554432 cpu: 139.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) + (?A) (A1G) (EG) (?B) (?B) (EG) (?B) (T2G) (?B) + (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C) + (?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (EG) + (T2G) (T2G) (EG) (T2G) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775 + Alpha virt. eigenvalues -- 0.63252 0.66888 0.66888 0.73660 1.53249 + Alpha virt. eigenvalues -- 1.54637 1.54637 1.58364 1.58364 3.13712 + Alpha virt. eigenvalues -- 3.21501 3.21501 4.43771 4.44553 4.44553 + Alpha virt. eigenvalues -- 4.46921 4.46921 4.50857 4.50857 4.59370 + Alpha virt. eigenvalues -- 5.23888 5.26311 5.26311 5.33219 5.33219 + Alpha virt. eigenvalues -- 11.83922 11.84544 11.84544 11.86410 11.86410 + Alpha virt. eigenvalues -- 11.89514 11.89514 11.93850 11.93850 12.73113 + Alpha virt. eigenvalues -- 12.81542 12.81542 15.07350 15.08562 15.08562 + Alpha virt. eigenvalues -- 15.12204 15.12204 15.18263 15.18263 16.29311 + Alpha virt. eigenvalues -- 16.31809 16.31809 16.39247 16.39247 52.40624 + Molecular 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0.00000 0.00000 0.00000 0.00001 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00000 + 42 14F-1 0.00000 0.00002 + 43 14F+2 0.00000 0.00000 0.00001 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00002 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 14F-3 0.00003 + 47 15G 0 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 15G-2 0.00000 + 52 15G+3 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 0.44136 0.22068 0.22068 0.00000 + 2 2S 1.51822 0.75911 0.75911 0.00000 + 3 3S 0.46052 0.23026 0.23026 0.00000 + 4 4S 1.11159 0.55580 0.55580 0.00000 + 5 5S 0.46828 0.23414 0.23414 0.00000 + 6 6PX 0.22947 0.11473 0.11473 0.00000 + 7 6PY 0.12060 0.12060 0.00000 0.12060 + 8 6PZ 0.22947 0.11473 0.11473 0.00000 + 9 7PX 0.62573 0.31287 0.31287 0.00000 + 10 7PY 0.33139 0.33139 0.00000 0.33139 + 11 7PZ 0.62573 0.31287 0.31287 0.00000 + 12 8PX 0.80844 0.40422 0.40422 0.00000 + 13 8PY 0.41348 0.41348 0.00000 0.41348 + 14 8PZ 0.80844 0.40422 0.40422 0.00000 + 15 9PX 0.33634 0.16817 0.16817 0.00000 + 16 9PY 0.13445 0.13445 0.00000 0.13445 + 17 9PZ 0.33634 0.16817 0.16817 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00001 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00002 0.00001 0.00001 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00001 0.00001 0.00000 0.00001 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00001 0.00000 0.00000 0.00000 + 39 13F-3 0.00001 0.00001 0.00000 0.00001 + 40 14F 0 0.00001 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00002 0.00002 0.00000 0.00002 + 43 14F+2 0.00001 0.00001 0.00001 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00002 0.00001 0.00001 0.00000 + 46 14F-3 0.00004 0.00004 0.00000 0.00004 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 10.2009 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8720 YY= -3.9765 ZZ= -4.8720 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2985 YY= 0.5971 ZZ= -0.2985 + 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= -2.9484 YYYY= -2.0351 ZZZZ= -2.9484 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.8306 XXZZ= -0.9828 YYZZ= -0.8306 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386675317929D+02 KE= 9.940947638360D+01 + Symmetry AG KE= 8.270675852479D+01 + Symmetry B1G KE= 3.486146789424D-37 + Symmetry B2G KE= 1.183885668861D-53 + Symmetry B3G KE= 3.486146789424D-37 + Symmetry AU KE= 1.654388779394D-36 + Symmetry B1U KE= 6.614406908269D+00 + Symmetry B2U KE= 3.473904042270D+00 + Symmetry B3U KE= 6.614406908269D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.404014 37.261132 + 2 (A1G)--O -1.662357 4.092247 + 3 O -0.832856 3.307203 + 4 O -0.727753 3.307203 + 5 O -0.727753 3.473904 + 6 V 0.632522 1.490215 + 7 V 0.668879 1.628586 + 8 V 0.668879 1.628586 + 9 (T2G)--V 0.736605 2.074393 + 10 (T2G)--V 1.532492 1.981107 + 11 (T2G)--V 1.546370 1.980918 + 12 (T2G)--V 1.546370 1.980918 + 13 (T2G)--V 1.583644 1.980930 + 14 (T2G)--V 1.583644 1.980930 + 15 V 3.137117 6.546557 + 16 V 3.215006 6.598347 + 17 V 3.215006 6.598347 + 18 V 4.437708 4.999206 + 19 V 4.445531 4.999666 + 20 V 4.445531 4.999666 + 21 V 4.469206 4.999498 + 22 (A2U)--V 4.469206 4.999498 + 23 V 4.508571 4.999181 + 24 V 4.508571 4.999181 + 25 (A1G)--V 4.593696 11.661820 + 26 (EG)--V 5.238879 7.141447 + 27 V 5.263107 7.141957 + 28 V 5.263107 7.141957 + 29 (EG)--V 5.332193 7.142879 + 30 V 5.332193 7.142879 + 31 (T2G)--V 11.839220 13.067761 + 32 V 11.845444 13.067802 + 33 V 11.845444 13.067802 + 34 V 11.864101 13.067901 + 35 (T2G)--V 11.864101 13.067901 + 36 V 11.895144 13.068000 + 37 V 11.895144 13.068000 + 38 V 11.938499 13.068000 + 39 (T2G)--V 11.938499 13.068000 + 40 V 12.731126 25.241773 + 41 V 12.815420 25.217624 + 42 V 12.815420 25.217624 + 43 V 15.073503 18.088615 + 44 V 15.085621 18.088843 + 45 V 15.085621 18.088843 + 46 V 15.122043 18.088880 + 47 (A2U)--V 15.122043 18.088880 + 48 V 15.182634 18.089196 + 49 V 15.182634 18.089196 + 50 (EG)--V 16.293106 22.214079 + 51 (T2G)--V 16.318090 22.213950 + 52 (T2G)--V 16.318090 22.213950 + 53 (EG)--V 16.392472 22.212917 + 54 (T2G)--V 16.392472 22.212917 + 55 (A1G)--V 52.406235 129.704708 + Total kinetic energy from orbitals= 1.028833804259D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -3.125879 6.251758 -3.125879 + -------------------------------------------------------- + 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 -3.1259 -1569.897 -560.178 -523.661 1.0000 0.0000 0.0000 + 1 F(19) Bbb -3.1259 -1569.897 -560.178 -523.661 0.0000 0.0000 1.0000 + Bcc 6.2518 3139.793 1120.356 1047.322 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 15:14:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVQZ\F1(2)\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R + evD.01\HF=-99.4089518\MP2=-99.6356153\MP3=-99.6450724\PUHF=-99.4089518 + \PMP2-0=-99.6356153\MP4SDQ=-99.6454195\CCSD=-99.6455196\CCSD(T)=-99.65 + 01994\RMSD=2.763e-09\PG=OH [O(F1)]\\@ + + + ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, + BUT IN SAYING WHAT YOU THINK YOUR SELF. + + -- JAMES F. STEPHEN + Job cpu time: 0 days 0 hours 2 minutes 25.5 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 15:14:25 2019. diff --git a/G09/F2/F_vtz.out b/G09/F2/F_vtz.out new file mode 100644 index 0000000..eff082a --- /dev/null +++ b/G09/F2/F_vtz.out @@ -0,0 +1,1227 @@ + Entering Gaussian System, Link 0=g09 + Input=F_vtz.inp + Output=F_vtz.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41554.inp" -scrdir="/mnt/beegfs/tmpdir/42437/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41555. + + 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 + 1-Apr-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 Mon Apr 1 15:14:25 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Mon Apr 1 15:14:25 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 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Mon Apr 1 15:14:25 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 26 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1917000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Apr 1 15:14:25 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= 30 RedAO= T EigKep= 1.55D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Mon Apr 1 15:14:26 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 15:14:26 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.67D-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= -99.2602164669472 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Mon Apr 1 15:14:27 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=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3889169145203 + DIIS: error= 8.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3889169145203 IErMin= 1 ErrMin= 8.51D-02 + ErrMax= 8.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 8.30D-02 + IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.149 Goal= None Shift= 0.000 + GapD= 1.149 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.96D-03 MaxDP=4.89D-02 OVMax= 5.46D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4003754125873 Delta-E= -0.011458498067 Rises=F Damp=F + DIIS: error= 9.29D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.4003754125873 IErMin= 2 ErrMin= 9.29D-03 + ErrMax= 9.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 8.30D-02 + IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02 + Coeff-Com: -0.116D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.101D+01 + Gap= 1.123 Goal= None Shift= 0.000 + RMSDP=6.10D-04 MaxDP=9.37D-03 DE=-1.15D-02 OVMax= 1.35D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4007983746726 Delta-E= -0.000422962085 Rises=F Damp=F + DIIS: error= 5.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.4007983746726 IErMin= 3 ErrMin= 5.14D-03 + ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.36D-03 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02 + Coeff-Com: -0.199D-01 0.327D+00 0.693D+00 + Coeff-En: 0.000D+00 0.641D-01 0.936D+00 + Coeff: -0.189D-01 0.313D+00 0.706D+00 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.31D-04 MaxDP=3.43D-03 DE=-4.23D-04 OVMax= 5.11D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009348243027 Delta-E= -0.000136449630 Rises=F Damp=F + DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.4009348243027 IErMin= 4 ErrMin= 2.22D-04 + ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 3.28D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 + Coeff-Com: 0.222D-02-0.480D-01-0.719D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.222D-02-0.479D-01-0.717D-01 0.112D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=1.77D-04 DE=-1.36D-04 OVMax= 1.76D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352519259 Delta-E= -0.000000427623 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.4009352519259 IErMin= 5 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 6.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01 + Coeff: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.20D-06 MaxDP=2.47D-05 DE=-4.28D-07 OVMax= 2.44D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352588288 Delta-E= -0.000000006903 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.4009352588288 IErMin= 6 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01 + Coeff: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.53D-07 MaxDP=4.20D-06 DE=-6.90D-09 OVMax= 6.61D-06 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352589278 Delta-E= -0.000000000099 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.4009352589278 IErMin= 7 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00 + Coeff: 0.117D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=7.24D-09 MaxDP=1.01D-07 DE=-9.89D-11 OVMax= 1.21D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.4009352589 A.U. after 7 cycles + NFock= 7 Conv=0.72D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.940286610537D+01 PE=-2.386667343061D+02 EE= 3.986293294183D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Apr 1 15:14:28 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.67D-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 9.13D-05 + Largest core mixing into a valence orbital is 1.42D-05 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 3.07D-05 + Range of M.O.s used for correlation: 2 30 + NBasis= 30 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 29 NOA= 4 NOB= 3 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3402490301D-02 + Leave Link 801 at Mon Apr 1 15:14:28 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33320593 + LASXX= 5449 LTotXX= 5449 LenRXX= 5449 + LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080 + NonZer= 82824 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 799425 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33320593 + LASXX= 4198 LTotXX= 4198 LenRXX= 54810 + LTotAB= 3629 MaxLAS= 54810 LenRXY= 3629 + NonZer= 62118 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 779335 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5227350930D-02 E2= -0.3317156486D-01 + alpha-beta T2 = 0.2343033081D-01 E2= -0.1524412903D+00 + beta-beta T2 = 0.2592573030D-02 E2= -0.1573103881D-01 + ANorm= 0.1015913592D+01 + E2 = -0.2047463843D+00 EUMP2 = -0.99605681643240D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99400935259D+02 E(PMP2)= -0.99605681643D+02 + Leave Link 804 at Mon Apr 1 15:14:29 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. + 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.12250984D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0606294D-02 conv= 1.00D-05. + RLE energy= -0.2027207435 + E3= -0.10204764D-01 EROMP3= -0.99615886407D+02 + E4(SDQ)= -0.68641260D-03 ROMP4(SDQ)= -0.99616572819D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20269970 E(Corr)= -99.603634962 + NORM(A)= 0.10155207D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.1222189D-02 conv= 1.00D-05. + RLE energy= -0.2040486819 + DE(Corr)= -0.21274648 E(CORR)= -99.613681735 Delta=-1.00D-02 + NORM(A)= 0.10157355D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.3170295D-02 conv= 1.00D-05. + RLE energy= -0.2090772956 + DE(Corr)= -0.21304947 E(CORR)= -99.613984730 Delta=-3.03D-04 + NORM(A)= 0.10167306D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.3437609D-02 conv= 1.00D-05. + RLE energy= -0.2177751710 + DE(Corr)= -0.21415751 E(CORR)= -99.615092769 Delta=-1.11D-03 + NORM(A)= 0.10189009D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2670589D-02 conv= 1.00D-05. + RLE energy= -0.2150316682 + DE(Corr)= -0.21620108 E(CORR)= -99.617136339 Delta=-2.04D-03 + NORM(A)= 0.10181929D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.5502976D-03 conv= 1.00D-05. + RLE energy= -0.2157438069 + DE(Corr)= -0.21557634 E(CORR)= -99.616511601 Delta= 6.25D-04 + NORM(A)= 0.10183798D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1379733D-04 conv= 1.00D-05. + RLE energy= -0.2157425462 + DE(Corr)= -0.21574294 E(CORR)= -99.616678195 Delta=-1.67D-04 + NORM(A)= 0.10183793D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4484547D-05 conv= 1.00D-05. + RLE energy= -0.2157424940 + DE(Corr)= -0.21574246 E(CORR)= -99.616677723 Delta= 4.72D-07 + NORM(A)= 0.10183792D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.0241739D-06 conv= 1.00D-05. + RLE energy= -0.2157424646 + DE(Corr)= -0.21574245 E(CORR)= -99.616677711 Delta= 1.20D-08 + NORM(A)= 0.10183792D+01 + CI/CC converged in 9 iterations to DelEn= 1.20D-08 Conv= 1.00D-07 ErrA1= 7.02D-06 Conv= 1.00D-05 + Largest amplitude= 4.10D-02 + Time for triples= 17.28 seconds. + T4(CCSD)= -0.37014798D-02 + T5(CCSD)= 0.72659867D-04 + CCSD(T)= -0.99620306531D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 15:17:47 2019, MaxMem= 33554432 cpu: 20.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG) + (?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) + (?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.40189 -1.66057 -0.82961 -0.72506 -0.72506 + Alpha virt. eigenvalues -- 0.85586 0.90464 0.90464 1.13387 2.15028 + Alpha virt. eigenvalues -- 2.16934 2.16934 2.22129 2.22129 4.91385 + Alpha virt. eigenvalues -- 4.99998 4.99998 7.25632 7.26706 7.26706 + Alpha virt. eigenvalues -- 7.29947 7.29947 7.35301 7.35301 8.68304 + Alpha virt. eigenvalues -- 8.71074 8.71074 8.78888 8.78888 9.47796 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -26.40189 -1.66057 -0.82961 -0.72506 -0.72506 + 1 1 F 1S 0.97696 -0.22681 0.00000 0.00000 0.00000 + 2 2S -0.00752 0.56387 0.00000 0.00000 0.00000 + 3 3S 0.04319 0.17163 0.00000 0.00000 0.00000 + 4 4S 0.00228 0.36950 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.39547 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.39547 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.40678 + 8 6PX 0.00000 0.00000 0.48299 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.48299 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.50452 + 11 7PX 0.00000 0.00000 0.34250 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.34250 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30236 + 14 8D 0 -0.00016 -0.00039 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00018 -0.00226 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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 + 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 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.96386 0.98193 0.98193 0.00000 + 2 2S 1.09873 0.54936 0.54936 0.00000 + 3 3S 0.27728 0.13864 0.13864 0.00000 + 4 4S 0.66013 0.33006 0.33006 0.00000 + 5 5PX 0.59377 0.29688 0.29688 0.00000 + 6 5PY 0.59377 0.29688 0.29688 0.00000 + 7 5PZ 0.31197 0.31197 0.00000 0.31197 + 8 6PX 0.90610 0.45305 0.45305 0.00000 + 9 6PY 0.90610 0.45305 0.45305 0.00000 + 10 6PZ 0.47452 0.47452 0.00000 0.47452 + 11 7PX 0.50011 0.25006 0.25006 0.00000 + 12 7PY 0.50011 0.25006 0.25006 0.00000 + 13 7PZ 0.21346 0.21346 0.00000 0.21346 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00001 0.00001 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00006 0.00006 0.00000 0.00006 + 25 10F+1 0.00002 0.00001 0.00001 0.00000 + 26 10F-1 0.00002 0.00001 0.00001 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 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 10.1298 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8368 YY= -4.8368 ZZ= -3.9514 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2951 YY= -0.2951 ZZ= 0.5903 + 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= -2.8153 YYYY= -2.8153 ZZZZ= -1.9698 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.9384 XXZZ= -0.7975 YYZZ= -0.7975 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386667331109D+02 KE= 9.940286610537D+01 + Symmetry AG KE= 8.270539784898D+01 + Symmetry B1G KE=-3.261365391389D-55 + Symmetry B2G KE= 2.420736657159D-37 + Symmetry B3G KE= 2.420736657158D-37 + Symmetry AU KE= 1.402297523836D-36 + Symmetry B1U KE= 3.468875919895D+00 + Symmetry B2U KE= 6.614296168252D+00 + Symmetry B3U KE= 6.614296168252D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.401886 37.260184 + 2 (A1G)--O -1.660565 4.092515 + 3 O -0.829606 3.307148 + 4 O -0.725064 3.307148 + 5 O -0.725064 3.468876 + 6 V 0.855858 2.128788 + 7 V 0.904638 2.283301 + 8 V 0.904638 2.283301 + 9 (A1G)--V 1.133868 3.274195 + 10 (EG)--V 2.150278 2.976103 + 11 (T2G)--V 2.169340 2.976080 + 12 (T2G)--V 2.169340 2.976080 + 13 (T2G)--V 2.221286 2.976491 + 14 (EG)--V 2.221286 2.976491 + 15 V 4.913851 11.938115 + 16 V 4.999983 11.944858 + 17 V 4.999983 11.944858 + 18 V 7.256323 8.625923 + 19 V 7.267063 8.626394 + 20 V 7.267063 8.626394 + 21 (A2U)--V 7.299473 8.626500 + 22 V 7.299473 8.626500 + 23 V 7.353009 8.626500 + 24 V 7.353009 8.626500 + 25 (T2G)--V 8.683044 12.432547 + 26 (T2G)--V 8.710744 12.426020 + 27 (T2G)--V 8.710744 12.426020 + 28 (T2G)--V 8.788881 12.425608 + 29 (T2G)--V 8.788881 12.425608 + 30 (T2G)--V 9.477959 31.229510 + Total kinetic energy from orbitals= 1.028717420253D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -3.084932 -3.084932 6.169864 + -------------------------------------------------------- + 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 -3.0849 -1549.332 -552.840 -516.801 1.0000 0.0000 0.0000 + 1 F(19) Bbb -3.0849 -1549.332 -552.840 -516.801 0.0000 1.0000 0.0000 + Bcc 6.1699 3098.664 1105.680 1033.603 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 15:17:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\F1(2)\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R + evD.01\HF=-99.4009353\MP2=-99.6056816\MP3=-99.6158864\PUHF=-99.4009353 + \PMP2-0=-99.6056816\MP4SDQ=-99.6165728\CCSD=-99.6166777\CCSD(T)=-99.62 + 03065\RMSD=7.243e-09\PG=OH [O(F1)]\\@ + + + "PERFECTION IS NOT AN ACCIDENT" + -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY + Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 15:17:48 2019.