 Entering Gaussian System, Link 0=g09
 Initial command:
 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18229.inp" -scrdir="/scratch/"
 Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID=     18230.
  
 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:  EM64L-G09RevD.01 24-Apr-2013
                 4-Aug-2020 
 ******************************************
 %nprocshared=12
 Will use up to   12 processors via shared memory.
 %mem=20GB
 ----------------------------------------------------------------------
 #p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=alwa
 ys Int=grid=UltraFine empiricaldispersion=gd3 b3lyp
 ----------------------------------------------------------------------
 1/38=1/1;
 2/12=2,15=1,17=6,18=5,40=1/2;
 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=20,74=-5,75=-5,124=31/1,2,3;
 4//1;
 5/5=2,8=3,13=1,38=5,53=20/2,8;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 Leave Link    1 at Tue Aug  4 10:15:25 2020, MaxMem=  2684354560 cpu:         1.0
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 ---------
 FIP_s2_SP
 ---------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 2
 C                    -0.36712   0.32613  -0.07585 
 C                    -1.70195  -0.46638  -0.00939 
 F                    -1.7859   -1.22096   1.09258 
 F                    -1.82564  -1.25723  -1.08565 
 F                    -2.72416   0.40548  -0.00459 
 C                     0.85053  -0.63931  -0.05668 
 O                    -0.29242   1.12772   1.03097 
 H                    -0.3484    0.86073  -1.03606 
 F                     0.8714   -1.40513   1.04047 
 F                     1.98009   0.08755  -0.0877 
 F                     0.82879  -1.43419  -1.13691 
 
 NAtoms=     11 NQM=       11 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           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          19          19          19          12          16           1          19          19
 AtmWgt=  12.0000000  12.0000000  18.9984033  18.9984033  18.9984033  12.0000000  15.9949146   1.0078250  18.9984033  18.9984033
 NucSpn=           0           0           1           1           1           0           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.6288670   2.6288670   2.6288670   0.0000000   0.0000000   2.7928460   2.6288670   2.6288670
 AtZNuc=   6.0000000   6.0000000   9.0000000   9.0000000   9.0000000   6.0000000   8.0000000   1.0000000   9.0000000   9.0000000

  Atom        11
 IAtWgt=          19
 AtmWgt=  18.9984033
 NucSpn=           1
 AtZEff=   0.0000000
 NQMom=    0.0000000
 NMagM=    2.6288670
 AtZNuc=   9.0000000
 Leave Link  101 at Tue Aug  4 10:15:25 2020, MaxMem=  2684354560 cpu:         0.9
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.367115    0.326132   -0.075848
      2          6           0       -1.701952   -0.466375   -0.009389
      3          9           0       -1.785901   -1.220955    1.092577
      4          9           0       -1.825640   -1.257232   -1.085650
      5          9           0       -2.724164    0.405478   -0.004594
      6          6           0        0.850531   -0.639308   -0.056681
      7          8           0       -0.292418    1.127722    1.030970
      8          1           0       -0.348404    0.860734   -1.036056
      9          9           0        0.871402   -1.405134    1.040471
     10          9           0        1.980093    0.087551   -0.087703
     11          9           0        0.828787   -1.434193   -1.136914
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553793   0.000000
     3  F    2.402426   1.338196   0.000000
     4  F    2.377822   1.341302   2.178891   0.000000
     5  F    2.359460   1.343528   2.174720   2.177299   0.000000
     6  C    1.554060   2.558772   2.934260   2.933002   3.724612
     7  O    1.368639   2.368603   2.783985   3.538199   2.739967
     8  H    1.099158   2.155773   3.306192   2.582724   2.629716
     9  F    2.403617   2.933535   2.664188   3.437485   4.159155
    10  F    2.359332   3.724302   4.157879   4.157877   4.715720
    11  F    2.377980   2.934727   3.442774   2.660813   4.158124
                    6          7          8          9         10
     6  C    0.000000
     7  O    2.368905   0.000000
     8  H    2.155631   2.084949   0.000000
     9  F    1.338158   2.787459   3.306667   0.000000
    10  F    1.343576   2.738191   2.630415   2.174875   0.000000
    11  F    1.341349   3.538394   2.581209   2.177996   2.177626
                   11
    11  F    0.000000
 Symmetry turned off by external request.
 Stoichiometry    C3HF6O(2)
 Framework group  C1[X(C3HF6O)]
 Deg. of freedom    27
 Full point group                 C1      NOp   1
 Rotational constants (GHZ):      2.1560338      1.0650695      0.9529906
 Leave Link  202 at Tue Aug  4 10:15:25 2020, MaxMem=  2684354560 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       1      2      6      8      3      4      5      9     10     11
 cc-pvtz
 ****
 Centers:       7
 aug-cc-pvtz
 ****
 ======================================================================================================
                                       Pseudopotential Parameters
 ======================================================================================================
  Center     Atomic      Valence      Angular      Power
  Number     Number     Electrons     Momentum     of R      Exponent        Coefficient   SO-Coeffient
 ======================================================================================================
    1          6
                                   No pseudopotential on this center.
    2          6
                                   No pseudopotential on this center.
    3          9
                                   No pseudopotential on this center.
    4          9
                                   No pseudopotential on this center.
    5          9
                                   No pseudopotential on this center.
    6          6
                                   No pseudopotential on this center.
    7          8
                                   No pseudopotential on this center.
    8          1
                                   No pseudopotential on this center.
    9          9
                                   No pseudopotential on this center.
   10          9
                                   No pseudopotential on this center.
   11          9
                                   No pseudopotential on this center.
 ======================================================================================================
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  30 primitive shells out of 272 were deleted.
   330 basis functions,   557 primitive gaussians,   385 cartesian basis functions
    41 alpha electrons       40 beta electrons
       nuclear repulsion energy       646.5138055563 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131
 NAtoms=   11 NActive=   11 NUniq=   11 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 off.
 R6Disp:  Grimme-D3 Dispersion energy=       -0.0091809731 Hartrees.
 Nuclear repulsion after empirical dispersion term =      646.5046245832 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   11.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 Solvent              : TetraHydroFuran, Eps=   7.425700 Eps(inf)=   1.974025
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000     -0.367115      0.326132     -0.075848
    2   C      2    1.8500  1.000     -1.701952     -0.466375     -0.009389
    3   F      3    1.7300  1.000     -1.785901     -1.220955      1.092577
    4   F      4    1.7300  1.000     -1.825640     -1.257232     -1.085650
    5   F      5    1.7300  1.000     -2.724164      0.405478     -0.004594
    6   C      6    1.8500  1.000      0.850531     -0.639308     -0.056681
    7   O      7    2.2940  1.000     -0.292418      1.127722      1.030970
    8   H      8    1.2000  1.000     -0.348404      0.860734     -1.036056
    9   F      9    1.7300  1.000      0.871402     -1.405134      1.040471
   10   F     10    1.7300  1.000      1.980093      0.087551     -0.087703
   11   F     11    1.7300  1.000      0.828787     -1.434193     -1.136914
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      11
 GePol: Total number of spheres                      =      11
 GePol: Number of exposed spheres                    =      11 (100.00%)
 GePol: Number of points                             =    1006
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.32D-07
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =      41
 GePol: Fraction of low-weight points (<1% of avg)   =       4.08%
 GePol: Cavity surface area                          =    155.987 Ang**2
 GePol: Cavity volume                                =    143.921 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0012124349 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      646.5058370181 Hartrees.
 Leave Link  301 at Tue Aug  4 10:15:25 2020, MaxMem=  2684354560 cpu:         1.8
 (Enter /mnt/data/applications/G09/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.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    6105 NPrTT=   29796 LenC2=    5915 LenP2D=   19618.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 NBasis=   330 RedAO= T EigKep=  7.32D-04  NBF=   330
 NBsUse=   330 1.00D-06 EigRej= -1.00D+00 NBFU=   330
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   385   385   385   385   385 MxSgAt=    11 MxSgA2=    11.
 Leave Link  302 at Tue Aug  4 10:15:26 2020, MaxMem=  2684354560 cpu:         7.5
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  4 10:15:26 2020, MaxMem=  2684354560 cpu:         0.9
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 ExpMin= 5.97D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 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
 Symmetry not used in FoFCou.
 Harris En= -789.365548894741    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Aug  4 10:15:28 2020, MaxMem=  2684354560 cpu:        21.7
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Two-electron integral symmetry not used.
 IVT=      457569 IEndB=      457569 NGot=  2684354560 MDV=  2684049826
 LenX=  2684049826 LenY=  2683901160
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 930000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 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
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=     3036108.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for    506.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.79D-15 for    733     22.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for    111.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.24D-14 for    777    733.
 E= -789.263791307111    
 DIIS: error= 3.08D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -789.263791307111     IErMin= 1 ErrMin= 3.08D-02
 ErrMax= 3.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D+00 BMatP= 1.08D+00
 IDIUse=3 WtCom= 6.92D-01 WtEn= 3.08D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.345 Goal=   None    Shift=    0.000
 Gap=     0.055 Goal=   None    Shift=    0.000
 GapD=    0.055 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=1.71D-03 MaxDP=8.67D-02              OVMax= 3.84D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.26D-04    CP:  9.97D-01
 E= -789.328249246950     Delta-E=       -0.064457939839 Rises=F Damp=T
 DIIS: error= 1.27D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -789.328249246950     IErMin= 2 ErrMin= 1.27D-02
 ErrMax= 1.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.08D+00
 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01
 Coeff-Com: -0.532D+00 0.153D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.465D+00 0.146D+01
 Gap=     0.398 Goal=   None    Shift=    0.000
 Gap=     0.103 Goal=   None    Shift=    0.000
 RMSDP=4.63D-04 MaxDP=3.11D-02 DE=-6.45D-02 OVMax= 1.62D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.75D-04    CP:  9.96D-01  1.64D+00
 E= -789.441296979508     Delta-E=       -0.113047732558 Rises=F Damp=F
 DIIS: error= 3.14D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -789.441296979508     IErMin= 3 ErrMin= 3.14D-03
 ErrMax= 3.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 1.79D-01
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.14D-02
 Coeff-Com: -0.134D+00 0.396D+00 0.737D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.129D+00 0.384D+00 0.746D+00
 Gap=     0.373 Goal=   None    Shift=    0.000
 Gap=     0.108 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=1.03D-02 DE=-1.13D-01 OVMax= 6.06D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.69D-04    CP:  9.96D-01  1.68D+00  9.54D-01
 E= -789.443419594893     Delta-E=       -0.002122615385 Rises=F Damp=F
 DIIS: error= 2.36D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -789.443419594893     IErMin= 4 ErrMin= 2.36D-03
 ErrMax= 2.36D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-03 BMatP= 1.33D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02
 Coeff-Com:  0.231D-01-0.492D-01 0.436D+00 0.590D+00
 Coeff-En:   0.000D+00 0.000D+00 0.240D+00 0.760D+00
 Coeff:      0.226D-01-0.480D-01 0.431D+00 0.594D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.115 Goal=   None    Shift=    0.000
 RMSDP=8.32D-05 MaxDP=4.84D-03 DE=-2.12D-03 OVMax= 8.38D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.80D-05    CP:  9.96D-01  1.65D+00  1.08D+00  8.06D-01
 E= -789.445077070888     Delta-E=       -0.001657475996 Rises=F Damp=F
 DIIS: error= 4.17D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -789.445077070888     IErMin= 5 ErrMin= 4.17D-04
 ErrMax= 4.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 8.56D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
 Coeff-Com:  0.242D-01-0.534D-01 0.874D-01 0.198D+00 0.744D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.241D-01-0.532D-01 0.870D-01 0.197D+00 0.745D+00
 Gap=     0.379 Goal=   None    Shift=    0.000
 Gap=     0.117 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=1.48D-03 DE=-1.66D-03 OVMax= 1.28D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.68D-05    CP:  9.96D-01  1.67D+00  1.11D+00  8.50D-01  1.03D+00
 E= -789.445167968414     Delta-E=       -0.000090897526 Rises=F Damp=F
 DIIS: error= 2.54D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -789.445167968414     IErMin= 6 ErrMin= 2.54D-04
 ErrMax= 2.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 4.27D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
 Coeff-Com:  0.101D-01-0.227D-01-0.531D-01-0.338D-01 0.404D+00 0.695D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.101D-01-0.226D-01-0.529D-01-0.337D-01 0.403D+00 0.696D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.118 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=9.53D-04 DE=-9.09D-05 OVMax= 3.72D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.06D-06    CP:  9.96D-01  1.66D+00  1.13D+00  8.88D-01  1.22D+00
                    CP:  8.45D-01
 E= -789.445205415284     Delta-E=       -0.000037446870 Rises=F Damp=F
 DIIS: error= 6.04D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -789.445205415284     IErMin= 7 ErrMin= 6.04D-05
 ErrMax= 6.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-06 BMatP= 1.67D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-03 0.608D-03-0.206D-01-0.250D-01 0.404D-01 0.197D+00
 Coeff-Com:  0.808D+00
 Coeff:     -0.100D-03 0.608D-03-0.206D-01-0.250D-01 0.404D-01 0.197D+00
 Coeff:      0.808D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.118 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=1.51D-04 DE=-3.74D-05 OVMax= 1.36D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  9.96D-01  1.66D+00  1.13D+00  8.96D-01  1.23D+00
                    CP:  9.08D-01  8.27D-01
 E= -789.445206795075     Delta-E=       -0.000001379791 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -789.445206795075     IErMin= 8 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-07 BMatP= 5.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-03 0.125D-02-0.615D-02-0.963D-02 0.105D-02 0.459D-01
 Coeff-Com:  0.336D+00 0.632D+00
 Coeff:     -0.387D-03 0.125D-02-0.615D-02-0.963D-02 0.105D-02 0.459D-01
 Coeff:      0.336D+00 0.632D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.118 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=4.02D-05 DE=-1.38D-06 OVMax= 1.67D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.31D-07    CP:  9.96D-01  1.66D+00  1.13D+00  8.96D-01  1.23D+00
                    CP:  9.15D-01  9.03D-01  8.36D-01
 E= -789.445206917096     Delta-E=       -0.000000122021 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -789.445206917096     IErMin= 9 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 8.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-04 0.188D-03 0.175D-02 0.753D-03-0.932D-02-0.282D-01
 Coeff-Com: -0.243D-01 0.350D+00 0.709D+00
 Coeff:     -0.296D-04 0.188D-03 0.175D-02 0.753D-03-0.932D-02-0.282D-01
 Coeff:     -0.243D-01 0.350D+00 0.709D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.118 Goal=   None    Shift=    0.000
 RMSDP=5.38D-07 MaxDP=3.90D-05 DE=-1.22D-07 OVMax= 6.30D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.97D-07    CP:  9.96D-01  1.66D+00  1.13D+00  8.96D-01  1.24D+00
                    CP:  9.18D-01  9.21D-01  9.47D-01  8.51D-01
 E= -789.445206961156     Delta-E=       -0.000000044060 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -789.445206961156     IErMin=10 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 2.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-04-0.782D-04 0.105D-02 0.122D-02-0.219D-02-0.101D-01
 Coeff-Com: -0.399D-01 0.244D-01 0.178D+00 0.848D+00
 Coeff:      0.340D-04-0.782D-04 0.105D-02 0.122D-02-0.219D-02-0.101D-01
 Coeff:     -0.399D-01 0.244D-01 0.178D+00 0.848D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.118 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.06D-05 DE=-4.41D-08 OVMax= 1.44D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.53D-08    CP:  9.96D-01  1.66D+00  1.13D+00  8.97D-01  1.24D+00
                    CP:  9.18D-01  9.22D-01  9.87D-01  9.26D-01  9.71D-01
 E= -789.445206962915     Delta-E=       -0.000000001759 Rises=F Damp=F
 DIIS: error= 5.04D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -789.445206962915     IErMin=11 ErrMin= 5.04D-07
 ErrMax= 5.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 7.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-05-0.911D-06 0.131D-03 0.229D-03-0.104D-03-0.213D-03
 Coeff-Com: -0.678D-02-0.179D-01-0.675D-02 0.135D+00 0.896D+00
 Coeff:     -0.432D-05-0.911D-06 0.131D-03 0.229D-03-0.104D-03-0.213D-03
 Coeff:     -0.678D-02-0.179D-01-0.675D-02 0.135D+00 0.896D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.118 Goal=   None    Shift=    0.000
 RMSDP=3.84D-08 MaxDP=2.47D-06 DE=-1.76D-09 OVMax= 6.01D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.55D-08    CP:  9.96D-01  1.66D+00  1.13D+00  8.97D-01  1.24D+00
                    CP:  9.19D-01  9.23D-01  9.91D-01  9.37D-01  1.03D+00
                    CP:  9.43D-01
 E= -789.445206962998     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 2.91D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -789.445206962998     IErMin=12 ErrMin= 2.91D-07
 ErrMax= 2.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 4.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.418D-05 0.981D-06-0.132D-04 0.277D-04 0.142D-03 0.594D-03
 Coeff-Com: -0.305D-03-0.998D-02-0.155D-01-0.135D-02 0.406D+00 0.621D+00
 Coeff:     -0.418D-05 0.981D-06-0.132D-04 0.277D-04 0.142D-03 0.594D-03
 Coeff:     -0.305D-03-0.998D-02-0.155D-01-0.135D-02 0.406D+00 0.621D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.118 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=7.42D-07 DE=-8.32D-11 OVMax= 3.59D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.40D-09    CP:  9.96D-01  1.66D+00  1.13D+00  8.97D-01  1.24D+00
                    CP:  9.18D-01  9.23D-01  9.91D-01  9.42D-01  1.04D+00
                    CP:  1.06D+00  7.69D-01
 E= -789.445206963037     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -789.445206963037     IErMin=13 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-05 0.251D-05-0.308D-04-0.241D-04 0.106D-03 0.396D-03
 Coeff-Com:  0.101D-02-0.292D-02-0.811D-02-0.220D-01 0.881D-01 0.324D+00
 Coeff-Com:  0.620D+00
 Coeff:     -0.256D-05 0.251D-05-0.308D-04-0.241D-04 0.106D-03 0.396D-03
 Coeff:      0.101D-02-0.292D-02-0.811D-02-0.220D-01 0.881D-01 0.324D+00
 Coeff:      0.620D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.118 Goal=   None    Shift=    0.000
 RMSDP=7.54D-09 MaxDP=5.63D-07 DE=-3.91D-11 OVMax= 3.72D-06

 Error on total polarization charges =  0.00578
 SCF Done:  E(UB3LYP) =  -789.445206963     A.U. after   13 cycles
            NFock= 13  Conv=0.75D-08     -V/T= 2.0054
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 7.851797008266D+02 PE=-3.165020542305D+03 EE= 9.438897974968D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       0.76
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7536,   after     0.7500
 Leave Link  502 at Tue Aug  4 10:18:08 2020, MaxMem=  2684354560 cpu:      1917.8
 (Enter /mnt/data/applications/G09/g09/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Aug  4 10:18:08 2020, MaxMem=  2684354560 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Alpha  occ. eigenvalues --  -24.74478 -24.74474 -24.74313 -24.74303 -24.74280
 Alpha  occ. eigenvalues --  -24.74272 -19.22961 -10.46470 -10.46460 -10.29842
 Alpha  occ. eigenvalues --   -1.34829  -1.34226  -1.26136  -1.25833  -1.25624
 Alpha  occ. eigenvalues --   -1.25539  -1.09042  -0.81657  -0.74359  -0.68970
 Alpha  occ. eigenvalues --   -0.63636  -0.63531  -0.62826  -0.62123  -0.60775
 Alpha  occ. eigenvalues --   -0.55809  -0.51764  -0.50234  -0.49712  -0.49486
 Alpha  occ. eigenvalues --   -0.49387  -0.47026  -0.47016  -0.46037  -0.45371
 Alpha  occ. eigenvalues --   -0.44755  -0.44683  -0.44325  -0.43703  -0.37584
 Alpha  occ. eigenvalues --   -0.34154
 Alpha virt. eigenvalues --    0.03924   0.05536   0.08566   0.09016   0.10647
 Alpha virt. eigenvalues --    0.11076   0.11693   0.14427   0.15024   0.17309
 Alpha virt. eigenvalues --    0.20116   0.21500   0.22549   0.24530   0.25411
 Alpha virt. eigenvalues --    0.26568   0.29860   0.31070   0.31757   0.37797
 Alpha virt. eigenvalues --    0.39408   0.39815   0.41770   0.43902   0.46806
 Alpha virt. eigenvalues --    0.46924   0.49428   0.54191   0.54695   0.56315
 Alpha virt. eigenvalues --    0.59706   0.59962   0.65030   0.68144   0.69578
 Alpha virt. eigenvalues --    0.70342   0.71780   0.72954   0.74362   0.75553
 Alpha virt. eigenvalues --    0.78023   0.78850   0.80662   0.82111   0.83365
 Alpha virt. eigenvalues --    0.85611   0.85899   0.88461   0.89235   0.91465
 Alpha virt. eigenvalues --    0.93072   0.94189   0.94772   0.96445   0.99406
 Alpha virt. eigenvalues --    1.05632   1.06469   1.06491   1.10213   1.11001
 Alpha virt. eigenvalues --    1.14588   1.15438   1.18775   1.19477   1.20679
 Alpha virt. eigenvalues --    1.28989   1.30181   1.31791   1.35120   1.41459
 Alpha virt. eigenvalues --    1.45655   1.64227   1.65006   1.67631   1.71066
 Alpha virt. eigenvalues --    1.75342   1.78051   1.80123   1.81957   1.82314
 Alpha virt. eigenvalues --    1.83088   1.85417   1.87589   1.88508   1.89684
 Alpha virt. eigenvalues --    1.91071   1.93073   1.94080   1.94622   1.98144
 Alpha virt. eigenvalues --    1.99031   1.99896   2.01613   2.02141   2.06081
 Alpha virt. eigenvalues --    2.07043   2.07510   2.10708   2.12954   2.17716
 Alpha virt. eigenvalues --    2.18007   2.20599   2.22563   2.23879   2.27105
 Alpha virt. eigenvalues --    2.29418   2.30133   2.36094   2.38306   2.39505
 Alpha virt. eigenvalues --    2.42247   2.44950   2.45711   2.47407   2.51261
 Alpha virt. eigenvalues --    2.55755   2.57641   2.61377   2.63021   2.65853
 Alpha virt. eigenvalues --    2.70512   2.75845   2.81189   2.86744   2.88067
 Alpha virt. eigenvalues --    2.89245   2.90491   2.92827   2.94376   2.96083
 Alpha virt. eigenvalues --    2.99877   3.03327   3.06327   3.08870   3.09974
 Alpha virt. eigenvalues --    3.14619   3.15813   3.18588   3.19069   3.24499
 Alpha virt. eigenvalues --    3.26361   3.27123   3.33699   3.37745   3.39674
 Alpha virt. eigenvalues --    3.42107   3.44967   3.46492   3.48389   3.49685
 Alpha virt. eigenvalues --    3.52185   3.52753   3.56629   3.58705   3.59003
 Alpha virt. eigenvalues --    3.62462   3.63657   3.64684   3.78235   3.80689
 Alpha virt. eigenvalues --    3.87603   3.89712   3.94387   4.07062   4.09691
 Alpha virt. eigenvalues --    4.10129   4.13577   4.16693   4.26374   4.32905
 Alpha virt. eigenvalues --    4.38802   4.46838   4.66570   4.70846   4.73734
 Alpha virt. eigenvalues --    4.75696   4.78519   4.79122   4.82799   4.84760
 Alpha virt. eigenvalues --    4.85911   4.87581   4.90522   4.94864   4.96046
 Alpha virt. eigenvalues --    4.98040   5.06404   5.10926   5.45376   5.46500
 Alpha virt. eigenvalues --    5.68418   5.96211   5.96617   5.98626   6.00982
 Alpha virt. eigenvalues --    6.04012   6.05350   6.21190   6.22409   6.37516
 Alpha virt. eigenvalues --    6.46889   6.51762   6.51784   6.62363   6.76689
 Alpha virt. eigenvalues --    6.76715   6.77982   6.79624   6.80574   6.80892
 Alpha virt. eigenvalues --    6.80912   6.80918   6.81069   6.81176   6.81181
 Alpha virt. eigenvalues --    6.81481   6.81848   6.81947   6.82105   6.82148
 Alpha virt. eigenvalues --    6.82544   6.82921   6.86075   6.90054   6.92959
 Alpha virt. eigenvalues --    6.93018   6.94960   6.95504   6.95565   6.96850
 Alpha virt. eigenvalues --    6.97285   6.99374   7.01738   7.02644   7.02696
 Alpha virt. eigenvalues --    7.03353   7.04520   7.23699   7.25583   7.30072
 Alpha virt. eigenvalues --    7.31404   7.32294   7.33115   7.48401   7.49411
 Alpha virt. eigenvalues --    7.51617   7.53201   7.53265   7.54230   8.23461
 Alpha virt. eigenvalues --    8.24951   8.25115   8.26668   8.27052   8.28428
 Alpha virt. eigenvalues --    8.34877   8.37166   8.37763   8.39173   8.40351
 Alpha virt. eigenvalues --    8.43128   8.47894   8.48075   8.65401   8.67274
 Alpha virt. eigenvalues --    8.70635   8.72834   8.73542   8.75728   8.83100
 Alpha virt. eigenvalues --    8.84344   9.02618   9.04247   9.04680   9.04843
 Alpha virt. eigenvalues --    9.06006   9.06098   9.06941   9.08118  10.30962
 Alpha virt. eigenvalues --   10.56558  11.08639  11.56245  11.59353  11.79105
 Alpha virt. eigenvalues --   11.92918  12.44464  12.68691  12.71125
  Beta  occ. eigenvalues --  -24.74430 -24.74426 -24.74300 -24.74290 -24.74266
  Beta  occ. eigenvalues --  -24.74258 -19.20628 -10.46311 -10.46301 -10.29917
  Beta  occ. eigenvalues --   -1.34747  -1.34155  -1.26059  -1.25791  -1.25540
  Beta  occ. eigenvalues --   -1.25506  -1.04023  -0.80241  -0.73944  -0.68672
  Beta  occ. eigenvalues --   -0.63435  -0.63045  -0.62634  -0.62010  -0.60378
  Beta  occ. eigenvalues --   -0.55298  -0.51175  -0.50185  -0.49566  -0.49245
  Beta  occ. eigenvalues --   -0.48801  -0.46999  -0.45665  -0.45413  -0.45309
  Beta  occ. eigenvalues --   -0.44326  -0.43765  -0.43674  -0.41571  -0.32246
  Beta virt. eigenvalues --   -0.20430   0.04340   0.05677   0.08767   0.09664
  Beta virt. eigenvalues --    0.10781   0.11398   0.12028   0.15149   0.15343
  Beta virt. eigenvalues --    0.17458   0.20302   0.21725   0.22880   0.24620
  Beta virt. eigenvalues --    0.25744   0.27301   0.29929   0.31180   0.31846
  Beta virt. eigenvalues --    0.37840   0.39407   0.39898   0.41885   0.44075
  Beta virt. eigenvalues --    0.47069   0.47286   0.50251   0.54384   0.54820
  Beta virt. eigenvalues --    0.57836   0.60232   0.60471   0.66320   0.68328
  Beta virt. eigenvalues --    0.70108   0.70690   0.72100   0.73977   0.74421
  Beta virt. eigenvalues --    0.75668   0.78133   0.78919   0.80919   0.82242
  Beta virt. eigenvalues --    0.83469   0.85730   0.86020   0.88522   0.89307
  Beta virt. eigenvalues --    0.91696   0.93281   0.94517   0.95002   0.96639
  Beta virt. eigenvalues --    0.99507   1.05811   1.06748   1.06891   1.10422
  Beta virt. eigenvalues --    1.11064   1.14932   1.15538   1.18864   1.20144
  Beta virt. eigenvalues --    1.20760   1.29031   1.30391   1.32266   1.35397
  Beta virt. eigenvalues --    1.42604   1.45885   1.65245   1.65369   1.68447
  Beta virt. eigenvalues --    1.71633   1.75946   1.79314   1.81012   1.82901
  Beta virt. eigenvalues --    1.83235   1.83712   1.86522   1.88212   1.88942
  Beta virt. eigenvalues --    1.89771   1.91780   1.93364   1.94628   1.94767
  Beta virt. eigenvalues --    1.98420   1.99553   2.01308   2.02745   2.03126
  Beta virt. eigenvalues --    2.06514   2.07121   2.07538   2.11475   2.14654
  Beta virt. eigenvalues --    2.18578   2.18732   2.21551   2.23208   2.24449
  Beta virt. eigenvalues --    2.27386   2.29738   2.30412   2.36403   2.38512
  Beta virt. eigenvalues --    2.40347   2.42470   2.45663   2.45948   2.47634
  Beta virt. eigenvalues --    2.51441   2.56412   2.58453   2.61629   2.63147
  Beta virt. eigenvalues --    2.66266   2.70681   2.75981   2.81280   2.86908
  Beta virt. eigenvalues --    2.88194   2.89362   2.90621   2.92920   2.94435
  Beta virt. eigenvalues --    2.96288   3.00011   3.04314   3.06651   3.09115
  Beta virt. eigenvalues --    3.10209   3.14822   3.15990   3.18863   3.19800
  Beta virt. eigenvalues --    3.24729   3.26537   3.27854   3.33851   3.37961
  Beta virt. eigenvalues --    3.40039   3.42397   3.45244   3.46873   3.48722
  Beta virt. eigenvalues --    3.50545   3.52280   3.52905   3.57155   3.58726
  Beta virt. eigenvalues --    3.59412   3.62745   3.64035   3.65216   3.78366
  Beta virt. eigenvalues --    3.80910   3.87878   3.90410   3.94755   4.07462
  Beta virt. eigenvalues --    4.09924   4.11232   4.14227   4.17128   4.26872
  Beta virt. eigenvalues --    4.34201   4.42551   4.47324   4.67105   4.70901
  Beta virt. eigenvalues --    4.73812   4.75848   4.78631   4.79332   4.82900
  Beta virt. eigenvalues --    4.84848   4.86187   4.87795   4.90608   4.94961
  Beta virt. eigenvalues --    4.96174   4.98127   5.06512   5.11337   5.45609
  Beta virt. eigenvalues --    5.47125   5.69329   5.96702   5.96866   5.99032
  Beta virt. eigenvalues --    6.01307   6.09736   6.10844   6.25002   6.26346
  Beta virt. eigenvalues --    6.42517   6.47657   6.59583   6.59639   6.65354
  Beta virt. eigenvalues --    6.76717   6.76753   6.79680   6.79851   6.80649
  Beta virt. eigenvalues --    6.80929   6.80968   6.81018   6.81125   6.81229
  Beta virt. eigenvalues --    6.81352   6.81543   6.81960   6.82011   6.82153
  Beta virt. eigenvalues --    6.82221   6.82660   6.83045   6.90525   6.90699
  Beta virt. eigenvalues --    6.93038   6.93465   6.95095   6.95696   6.95857
  Beta virt. eigenvalues --    6.97662   6.98535   6.99897   7.02239   7.02681
  Beta virt. eigenvalues --    7.02751   7.03435   7.05723   7.23795   7.25674
  Beta virt. eigenvalues --    7.30142   7.31458   7.32414   7.33255   7.48472
  Beta virt. eigenvalues --    7.49483   7.51673   7.53270   7.53426   7.54287
  Beta virt. eigenvalues --    8.23541   8.25011   8.25164   8.26717   8.27101
  Beta virt. eigenvalues --    8.28505   8.34959   8.37235   8.37836   8.39233
  Beta virt. eigenvalues --    8.40445   8.43255   8.47976   8.48168   8.65453
  Beta virt. eigenvalues --    8.67331   8.70698   8.72933   8.73618   8.75788
  Beta virt. eigenvalues --    8.83182   8.84420   9.02670   9.04289   9.04710
  Beta virt. eigenvalues --    9.04877   9.06055   9.06177   9.07000   9.08183
  Beta virt. eigenvalues --   10.31090  10.56680  11.11368  11.56311  11.59407
  Beta virt. eigenvalues --   11.79669  11.92968  12.44665  12.69079  12.71197
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.064959   0.325587  -0.061662  -0.053734  -0.051193   0.325360
     2  C    0.325587   3.986765   0.397270   0.410329   0.398285  -0.003224
     3  F   -0.061662   0.397270   8.891198  -0.044969  -0.045708   0.002883
     4  F   -0.053734   0.410329  -0.044969   8.880618  -0.045277   0.001843
     5  F   -0.051193   0.398285  -0.045708  -0.045277   8.886648   0.001376
     6  C    0.325360  -0.003224   0.002883   0.001843   0.001376   3.987106
     7  O    0.160934  -0.030298   0.012373   0.005073   0.010753  -0.030212
     8  H    0.385489  -0.017478   0.002624   0.001141   0.000344  -0.017379
     9  F   -0.061618   0.002936  -0.001778   0.000068  -0.000010   0.397384
    10  F   -0.051278   0.001374  -0.000010  -0.000003  -0.000005   0.398308
    11  F   -0.053618   0.001796   0.000068  -0.002322  -0.000003   0.410305
               7          8          9         10         11
     1  C    0.160934   0.385489  -0.061618  -0.051278  -0.053618
     2  C   -0.030298  -0.017478   0.002936   0.001374   0.001796
     3  F    0.012373   0.002624  -0.001778  -0.000010   0.000068
     4  F    0.005073   0.001141   0.000068  -0.000003  -0.002322
     5  F    0.010753   0.000344  -0.000010  -0.000005  -0.000003
     6  C   -0.030212  -0.017379   0.397384   0.398308   0.410305
     7  O    8.232231  -0.048655   0.012403   0.010753   0.005065
     8  H   -0.048655   0.552776   0.002619   0.000344   0.001129
     9  F    0.012403   0.002619   8.891023  -0.045686  -0.045150
    10  F    0.010753   0.000344  -0.045686   8.886514  -0.045223
    11  F    0.005065   0.001129  -0.045150  -0.045223   8.880715
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.044094   0.020142  -0.000006  -0.001384  -0.000921   0.020183
     2  C    0.020142   0.067466  -0.004330  -0.006542  -0.004279  -0.005982
     3  F   -0.000006  -0.004330   0.005244   0.000376   0.000219   0.000748
     4  F   -0.001384  -0.006542   0.000376   0.017204   0.000510   0.001041
     5  F   -0.000921  -0.004279   0.000219   0.000510   0.005692   0.000176
     6  C    0.020183  -0.005982   0.000748   0.001041   0.000176   0.067756
     7  O   -0.039346  -0.012891   0.001435   0.000398   0.002382  -0.012946
     8  H    0.000966   0.000502  -0.000026  -0.000043  -0.000068   0.000477
     9  F   -0.000012   0.000747  -0.000312  -0.000055  -0.000003  -0.004357
    10  F   -0.000910   0.000175  -0.000003  -0.000007   0.000000  -0.004283
    11  F   -0.001385   0.001036  -0.000054  -0.000566  -0.000007  -0.006569
               7          8          9         10         11
     1  C   -0.039346   0.000966  -0.000012  -0.000910  -0.001385
     2  C   -0.012891   0.000502   0.000747   0.000175   0.001036
     3  F    0.001435  -0.000026  -0.000312  -0.000003  -0.000054
     4  F    0.000398  -0.000043  -0.000055  -0.000007  -0.000566
     5  F    0.002382  -0.000068  -0.000003   0.000000  -0.000007
     6  C   -0.012946   0.000477  -0.004357  -0.004283  -0.006569
     7  O    0.955429   0.001327   0.001439   0.002378   0.000401
     8  H    0.001327  -0.004422  -0.000025  -0.000065  -0.000038
     9  F    0.001439  -0.000025   0.005291   0.000219   0.000378
    10  F    0.002378  -0.000065   0.000219   0.005676   0.000510
    11  F    0.000401  -0.000038   0.000378   0.000510   0.017256
 Mulliken charges and spin densities:
               1          2
     1  C    0.070773  -0.046767
     2  C    0.526658   0.056044
     3  F   -0.152290   0.003290
     4  F   -0.152766   0.010933
     5  F   -0.155211   0.003699
     6  C    0.526251   0.056244
     7  O   -0.340420   0.900007
     8  H    0.137046  -0.001414
     9  F   -0.152191   0.003311
    10  F   -0.155088   0.003690
    11  F   -0.152761   0.010963
 Sum of Mulliken charges =   0.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.207819  -0.048181
     2  C    0.526658   0.056044
     3  F   -0.152290   0.003290
     4  F   -0.152766   0.010933
     5  F   -0.155211   0.003699
     6  C    0.526251   0.056244
     7  O   -0.340420   0.900007
     9  F   -0.152191   0.003311
    10  F   -0.155088   0.003690
    11  F   -0.152761   0.010963
 Electronic spatial extent (au):  <R**2>=           1301.0039
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0029    Y=              0.5522    Z=             -1.8073  Tot=              1.8898
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -54.8206   YY=            -54.4862   ZZ=            -53.8986
   XY=             -0.2277   XZ=              0.5762   YZ=             -2.1200
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.4188   YY=             -0.0844   ZZ=              0.5032
   XY=             -0.2277   XZ=              0.5762   YZ=             -2.1200
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             67.8593  YYY=             63.5757  ZZZ=            -13.2557  XYY=             22.4768
  XXY=             21.0345  XXZ=             -2.7849  XZZ=             22.3335  YZZ=             23.4325
  YYZ=             -5.6419  XYZ=              0.6573
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -746.2120 YYYY=           -324.3337 ZZZZ=           -216.9430 XXXY=            -11.6026
 XXXZ=              6.2462 YYYX=            -13.2306 YYYZ=            -23.9880 ZZZX=              7.9282
 ZZZY=            -23.4361 XXYY=           -175.3119 XXZZ=           -159.5516 YYZZ=            -92.1797
 XXYZ=             -6.5547 YYXZ=              2.7898 ZZXY=             -5.3150
 N-N= 6.465058370181D+02 E-N=-3.165020553967D+03  KE= 7.851797008266D+02
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.02793     -31.39786     -11.20354     -10.47320
     2  C(13)              0.06472      72.75329      25.96018      24.26788
     3  F(19)              0.00061       2.57300       0.91811       0.85826
     4  F(19)              0.00390      16.41792       5.85832       5.47643
     5  F(19)             -0.00090      -3.77165      -1.34582      -1.25809
     6  C(13)              0.06494      73.00224      26.04901      24.35093
     7  O(17)              0.02815     -17.06312      -6.08854      -5.69164
     8  H(1)              -0.00079      -3.55345      -1.26796      -1.18530
     9  F(19)              0.00063       2.66947       0.95253       0.89044
    10  F(19)             -0.00091      -3.82696      -1.36555      -1.27654
    11  F(19)              0.00392      16.49755       5.88674       5.50299
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.003690     -0.015323      0.011633
     2   Atom        0.055548     -0.006186     -0.049362
     3   Atom        0.027707     -0.011682     -0.016025
     4   Atom        0.043081      0.008208     -0.051289
     5   Atom        0.011203     -0.020941      0.009737
     6   Atom        0.035785      0.013779     -0.049564
     7   Atom        3.552289     -1.771255     -1.781035
     8   Atom       -0.009878     -0.010843      0.020721
     9   Atom        0.024020     -0.006425     -0.017595
    10   Atom        0.014387     -0.022157      0.007771
    11   Atom        0.020069      0.029578     -0.049647
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000603      0.002680      0.036918
     2   Atom        0.070761     -0.002407      0.002337
     3   Atom        0.016609     -0.020374     -0.003697
     4   Atom        0.079044      0.022526      0.016855
     5   Atom       -0.006794     -0.028514      0.013084
     6   Atom       -0.076488     -0.000683      0.005011
     7   Atom       -0.366636     -0.094877      0.009913
     8   Atom       -0.000020      0.000705      0.002184
     9   Atom       -0.021812      0.018124     -0.005665
    10   Atom        0.002541      0.029800      0.009073
    11   Atom       -0.080174     -0.023139      0.023095
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0412    -5.534    -1.975    -1.846  0.0452  0.8180 -0.5735
     1 C(13)  Bbb     0.0037     0.494     0.176     0.165  0.9975 -0.0683 -0.0189
              Bcc     0.0376     5.040     1.798     1.681  0.0546  0.5712  0.8190
 
              Baa    -0.0546    -7.324    -2.613    -2.443 -0.4659  0.7070 -0.5320
     2 C(13)  Bbb    -0.0473    -6.348    -2.265    -2.118 -0.2880  0.4474  0.8467
              Bcc     0.1019    13.672     4.879     4.560  0.8367  0.5477 -0.0048
 
              Baa    -0.0249   -12.488    -4.456    -4.166  0.4249 -0.2954  0.8557
     3 F(19)  Bbb    -0.0162    -8.149    -2.908    -2.718 -0.1605  0.9057  0.3923
              Bcc     0.0411    20.638     7.364     6.884  0.8909  0.3040 -0.3375
 
              Baa    -0.0568   -28.510   -10.173    -9.510 -0.4524  0.3361  0.8261
     4 F(19)  Bbb    -0.0547   -27.461    -9.799    -9.160 -0.4520  0.7121 -0.5373
              Bcc     0.1114    55.972    19.972    18.670  0.7688  0.6164  0.1703
 
              Baa    -0.0265   -13.297    -4.745    -4.435 -0.1985  0.8614 -0.4675
     5 F(19)  Bbb    -0.0156    -7.856    -2.803    -2.620  0.6989  0.4588  0.5487
              Bcc     0.0421    21.153     7.548     7.056 -0.6871  0.2178  0.6931
 
              Baa    -0.0547    -7.341    -2.619    -2.449  0.5359  0.6390 -0.5518
     6 C(13)  Bbb    -0.0474    -6.367    -2.272    -2.124  0.3775  0.4033  0.8336
              Bcc     0.1022    13.708     4.891     4.572  0.7552 -0.6550 -0.0250
 
              Baa    -1.7972   130.043    46.403    43.378  0.0625  0.9714 -0.2290
     7 O(17)  Bbb    -1.7819   128.939    46.009    43.009  0.0329  0.2273  0.9733
              Bcc     3.5791  -258.982   -92.411   -86.387  0.9975 -0.0684 -0.0178
 
              Baa    -0.0110    -5.868    -2.094    -1.957  0.0622  0.9956 -0.0699
     8 H(1)   Bbb    -0.0099    -5.277    -1.883    -1.760  0.9978 -0.0637 -0.0184
              Bcc     0.0209    11.144     3.977     3.717  0.0228  0.0686  0.9974
 
              Baa    -0.0250   -12.535    -4.473    -4.181 -0.4285 -0.2379  0.8717
     9 F(19)  Bbb    -0.0164    -8.228    -2.936    -2.745  0.2987  0.8732  0.3851
              Bcc     0.0413    20.763     7.409     6.926  0.8528 -0.4253  0.3031
 
              Baa    -0.0265   -13.299    -4.745    -4.436  0.2965  0.8273 -0.4771
    10 F(19)  Bbb    -0.0156    -7.820    -2.791    -2.609  0.6128 -0.5480 -0.5694
              Bcc     0.0421    21.119     7.536     7.045  0.7325  0.1236  0.6695
 
              Baa    -0.0569   -28.592   -10.202    -9.537  0.5216  0.2671  0.8103
    11 F(19)  Bbb    -0.0548   -27.534    -9.825    -9.184  0.5243  0.6489 -0.5514
              Bcc     0.1118    56.126    20.027    18.722 -0.6731  0.7124  0.1984
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Aug  4 10:18:09 2020, MaxMem=  2684354560 cpu:         5.3
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2169\SP\UB3LYP\GenECP\C3H1F6O1(2)\RPEREZ\04-Aug-2020\0\\
 #p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=alwa
 ys Int=grid=UltraFine empiricaldispersion=gd3 b3lyp\\FIP_s2_SP\\0,2\C,
 0,-0.367115,0.326132,-0.075848\C,0,-1.701952,-0.466375,-0.009389\F,0,-
 1.785901,-1.220955,1.092577\F,0,-1.82564,-1.257232,-1.08565\F,0,-2.724
 164,0.405478,-0.004594\C,0,0.850531,-0.639308,-0.056681\O,0,-0.292418,
 1.127722,1.03097\H,0,-0.348404,0.860734,-1.036056\F,0,0.871402,-1.4051
 34,1.040471\F,0,1.980093,0.087551,-0.087703\F,0,0.828787,-1.434193,-1.
 136914\\Version=EM64L-G09RevD.01\HF=-789.445207\S2=0.753619\S2-1=0.\S2
 A=0.75001\RMSD=7.539e-09\Dipole=0.0011589,0.2172716,-0.7110656\Quadrup
 ole=-0.3113355,-0.062776,0.3741115,-0.1692569,0.4283565,-1.5762013\PG=
 C01 [X(C3H1F6O1)]\\@


 TOM, TOM, THE BURGLAR'S SON
 STOLE A MACHINE AND AWAY HE RUN
 THE JOB WAS NEAT, BUT TOM GOT BEAT
 BY THE TIME HE GOT HOME IT WAS OBSOLETE.
 Job cpu time:       0 days  0 hours 32 minutes 37.6 seconds.
 File lengths (MBytes):  RWF=    120 Int=      0 D2E=      0 Chk=      6 Scr=      1
 Normal termination of Gaussian 09 at Tue Aug  4 10:18:09 2020.
