 Entering Gaussian System, Link 0=g16
 Input=/home/dell/xyc/gaussian/zn-otf/so3cf2.gjf
 Output=/home/dell/xyc/gaussian/zn-otf/so3cf2.log
 Initial command:
 /home/dell/gs16/g16/l1.exe "/home/dell/gs16/g16/scratch/Gau-369238.inp" -scrdir="/home/dell/gs16/g16/scratch/"
 Entering Link 1 = /home/dell/gs16/g16/l1.exe PID=    369240.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 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.
  
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 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,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                17-Dec-2025 
 ******************************************
 %nprocshared=48
 Will use up to   48 processors via shared memory.
 %mem=100GB
 %chk=so3cf2.chk
 ----------------------------------------------------------------------
 # opt freq ub3lyp/6-31+g(d) scrf=(smd,solvent=water) geom=connectivity
 ----------------------------------------------------------------------
 1/18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,116=2/1,2,3;
 4//1;
 5/5=2,38=5,53=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,116=2/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,53=1/2;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----------
 "Sketch 9"
 ----------
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 2
 C                     0.15732   0.32316   0.42731 
 S                    -1.50274  -0.44163  -0.00147 
 O                    -2.16818   0.65179  -0.73031 
 O                    -1.10516  -1.60311  -0.81554 
 O                    -2.05323  -0.7525    1.32903 
 F                     0.86686   0.69197  -0.68948 
 F                     0.02956   1.45321   1.19699 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8774         estimate D2E/DX2                !
 ! R2    R(1,6)                  1.3736         estimate D2E/DX2                !
 ! R3    R(1,7)                  1.3732         estimate D2E/DX2                !
 ! R4    R(2,3)                  1.473          estimate D2E/DX2                !
 ! R5    R(2,4)                  1.473          estimate D2E/DX2                !
 ! R6    R(2,5)                  1.4731         estimate D2E/DX2                !
 ! A1    A(2,1,6)              112.3618         estimate D2E/DX2                !
 ! A2    A(2,1,7)              112.3944         estimate D2E/DX2                !
 ! A3    A(6,1,7)              106.4282         estimate D2E/DX2                !
 ! A4    A(1,2,3)              102.1272         estimate D2E/DX2                !
 ! A5    A(1,2,4)              102.0503         estimate D2E/DX2                !
 ! A6    A(1,2,5)              102.1299         estimate D2E/DX2                !
 ! A7    A(3,2,4)              115.7092         estimate D2E/DX2                !
 ! A8    A(3,2,5)              115.7698         estimate D2E/DX2                !
 ! A9    A(4,2,5)              115.6981         estimate D2E/DX2                !
 ! D1    D(6,1,2,3)            -60.2843         estimate D2E/DX2                !
 ! D2    D(6,1,2,4)             59.6875         estimate D2E/DX2                !
 ! D3    D(6,1,2,5)            179.6483         estimate D2E/DX2                !
 ! D4    D(7,1,2,3)             59.7337         estimate D2E/DX2                !
 ! D5    D(7,1,2,4)            179.7055         estimate D2E/DX2                !
 ! D6    D(7,1,2,5)            -60.3337         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     31 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.157320    0.323163    0.427312
      2         16           0       -1.502740   -0.441629   -0.001468
      3          8           0       -2.168180    0.651794   -0.730305
      4          8           0       -1.105160   -1.603110   -0.815542
      5          8           0       -2.053230   -0.752500    1.329030
      6          9           0        0.866859    0.691973   -0.689481
      7          9           0        0.029561    1.453210    1.196990
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.877381   0.000000
     3  O    2.618401   1.472952   0.000000
     4  O    2.617073   1.473033   2.494367   0.000000
     5  O    2.618526   1.473059   2.495219   2.494306   0.000000
     6  F    1.373569   2.715403   3.035579   3.028557   3.832468
     7  F    1.373220   2.715633   3.030974   3.831314   3.036546
                    6          7
     6  F    0.000000
     7  F    2.199846   0.000000
 Stoichiometry    CF2O3S(1-,2)
 Framework group  C1[X(CF2O3S)]
 Deg. of freedom    15
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.051385   -0.000740   -0.480464
      2         16           0       -0.756116   -0.000075    0.026979
      3          8           0       -0.664801   -0.006358    1.497084
      4          8           0       -1.244792    1.251144   -0.577565
      5          8           0       -1.251074   -1.243127   -0.589253
      6          9           0        1.726407    1.099498   -0.010876
      7          9           0        1.726357   -1.100347   -0.010348
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.4790871           2.0125003           1.6998369
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   137 symmetry adapted cartesian basis functions of A   symmetry.
 There are   137 symmetry adapted basis functions of A   symmetry.
   137 basis functions,   248 primitive gaussians,   137 cartesian basis functions
    33 alpha electrons       32 beta electrons
       nuclear repulsion energy       422.2023684508 Hartrees.
 NAtoms=    7 NActive=    7 NUniq=    7 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 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=    7.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (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).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000      1.051385     -0.000740     -0.480464
    2   S      2    2.4900  1.000     -0.756116     -0.000075      0.026979
    3   O      3    1.5200  1.000     -0.664801     -0.006358      1.497084
    4   O      4    1.5200  1.000     -1.244792      1.251144     -0.577565
    5   O      5    1.5200  1.000     -1.251074     -1.243127     -0.589253
    6   F      6    1.7300  1.000      1.726407      1.099498     -0.010876
    7   F      7    1.7300  1.000      1.726357     -1.100347     -0.010348
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      422.2075354023 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   137 RedAO= T EigKep=  5.10D-04  NBF=   137
 NBsUse=   137 1.00D-06 EigRej= -1.00D+00 NBFU=   137
 ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Keep R1 and R2 ints in memory in canonical form, NReq=135567340.
 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.
 Inv3:  Mode=1 IEnd=     1665075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.78D-15 for    377.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.22D-15 for    598     43.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.44D-15 for    640.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.55D-15 for    493    127.
 Error on total polarization charges =  0.03394
 SCF Done:  E(UB3LYP) =  -861.717179866     A.U. after   15 cycles
            NFock= 15  Conv=0.45D-08     -V/T= 2.0064
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>=  0.00000000000    
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.24
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -89.13373 -24.76189 -24.76179 -19.16123 -19.15696
 Alpha  occ. eigenvalues --  -19.15683 -10.38455  -8.15482  -6.11972  -6.11913
 Alpha  occ. eigenvalues --   -6.11913  -1.28849  -1.23293  -1.14425  -1.01231
 Alpha  occ. eigenvalues --   -1.00902  -0.73169  -0.62771  -0.57731  -0.55308
 Alpha  occ. eigenvalues --   -0.53439  -0.48446  -0.48418  -0.46957  -0.46229
 Alpha  occ. eigenvalues --   -0.43831  -0.36688  -0.36620  -0.35378  -0.33211
 Alpha  occ. eigenvalues --   -0.32959  -0.28858  -0.25821
 Alpha virt. eigenvalues --    0.00775   0.02952   0.03223   0.04745   0.06545
 Alpha virt. eigenvalues --    0.07262   0.07696   0.08414   0.10360   0.10681
 Alpha virt. eigenvalues --    0.12136   0.14637   0.14864   0.15617   0.20400
 Alpha virt. eigenvalues --    0.21728   0.22199   0.22213   0.22552   0.24154
 Alpha virt. eigenvalues --    0.25017   0.25618   0.27329   0.28569   0.28886
 Alpha virt. eigenvalues --    0.28987   0.31859   0.31941   0.33892   0.34355
 Alpha virt. eigenvalues --    0.35217   0.36354   0.40117   0.41155   0.50857
 Alpha virt. eigenvalues --    0.59355   0.59829   0.63823   0.63936   0.72409
 Alpha virt. eigenvalues --    0.76951   0.81786   0.85830   0.94174   1.09277
 Alpha virt. eigenvalues --    1.09839   1.13197   1.21599   1.21702   1.22805
 Alpha virt. eigenvalues --    1.23790   1.24080   1.26124   1.27889   1.30019
 Alpha virt. eigenvalues --    1.30179   1.34690   1.36195   1.49811   1.51174
 Alpha virt. eigenvalues --    1.55816   1.56073   1.58201   1.60484   1.61888
 Alpha virt. eigenvalues --    1.63295   1.67326   1.75538   1.76653   1.77134
 Alpha virt. eigenvalues --    1.78102   1.78771   1.80175   1.81366   1.83809
 Alpha virt. eigenvalues --    1.84695   1.85493   1.86450   1.93077   1.94794
 Alpha virt. eigenvalues --    1.97063   2.02247   2.05458   2.09122   2.10435
 Alpha virt. eigenvalues --    2.11428   2.18131   2.33913   2.34579   2.40913
 Alpha virt. eigenvalues --    2.41925   2.65851   2.77968   2.87392   2.87962
 Alpha virt. eigenvalues --    3.10627   3.15449   3.96410   4.06050   4.09575
 Alpha virt. eigenvalues --    4.17516   4.35397   5.34522   5.49226
  Beta  occ. eigenvalues --  -89.13335 -24.75882 -24.75872 -19.15910 -19.15688
  Beta  occ. eigenvalues --  -19.15675 -10.37032  -8.15439  -6.11904  -6.11888
  Beta  occ. eigenvalues --   -6.11853  -1.28048  -1.22614  -1.14247  -1.00906
  Beta  occ. eigenvalues --   -1.00875  -0.71367  -0.61929  -0.57035  -0.54947
  Beta  occ. eigenvalues --   -0.50559  -0.48205  -0.48183  -0.46579  -0.44777
  Beta  occ. eigenvalues --   -0.43520  -0.36542  -0.36381  -0.33511  -0.33197
  Beta  occ. eigenvalues --   -0.32301  -0.28744
  Beta virt. eigenvalues --   -0.11564   0.00899   0.03269   0.03565   0.05068
  Beta virt. eigenvalues --    0.07334   0.07525   0.07836   0.08884   0.10755
  Beta virt. eigenvalues --    0.11029   0.13485   0.15149   0.15448   0.16253
  Beta virt. eigenvalues --    0.20450   0.21895   0.22320   0.23072   0.23171
  Beta virt. eigenvalues --    0.24141   0.25111   0.25733   0.27507   0.28648
  Beta virt. eigenvalues --    0.28895   0.29043   0.31894   0.32140   0.33956
  Beta virt. eigenvalues --    0.34560   0.35282   0.36337   0.40241   0.41196
  Beta virt. eigenvalues --    0.51616   0.60323   0.60527   0.64071   0.64180
  Beta virt. eigenvalues --    0.73386   0.78388   0.84160   0.86579   0.94891
  Beta virt. eigenvalues --    1.09409   1.10027   1.14538   1.21791   1.21826
  Beta virt. eigenvalues --    1.23085   1.23884   1.24147   1.26628   1.28480
  Beta virt. eigenvalues --    1.30334   1.30549   1.35345   1.37409   1.50341
  Beta virt. eigenvalues --    1.51534   1.56263   1.56715   1.59025   1.61092
  Beta virt. eigenvalues --    1.62225   1.63459   1.67731   1.75662   1.77236
  Beta virt. eigenvalues --    1.77618   1.78706   1.79044   1.80229   1.81825
  Beta virt. eigenvalues --    1.84737   1.84926   1.85714   1.87223   1.93844
  Beta virt. eigenvalues --    1.95063   1.98014   2.02433   2.07599   2.09341
  Beta virt. eigenvalues --    2.11114   2.12797   2.19289   2.34083   2.35024
  Beta virt. eigenvalues --    2.43509   2.44655   2.67078   2.78120   2.87622
  Beta virt. eigenvalues --    2.88051   3.11688   3.16412   3.96664   4.06213
  Beta virt. eigenvalues --    4.09594   4.17749   4.38365   5.34849   5.49557
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.005965  -0.014220  -0.068725  -0.134192  -0.134077   0.033292
     2  S   -0.014220  13.997218   0.140558   0.203344   0.203083  -0.005215
     3  O   -0.068725   0.140558   8.891088  -0.122658  -0.122738   0.003249
     4  O   -0.134192   0.203344  -0.122658   8.894413  -0.122716   0.009446
     5  O   -0.134077   0.203083  -0.122738  -0.122716   8.893951   0.009571
     6  F    0.033292  -0.005215   0.003249   0.009446   0.009571   9.266445
     7  F    0.033222  -0.005338   0.003267   0.009602   0.009452  -0.035874
               7
     1  C    0.033222
     2  S   -0.005338
     3  O    0.003267
     4  O    0.009602
     5  O    0.009452
     6  F   -0.035874
     7  F    9.266251
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    1.206639  -0.178507   0.016395   0.016802   0.016886  -0.114575
     2  S   -0.178507   0.259949  -0.093110  -0.005297  -0.005031   0.007854
     3  O    0.016395  -0.093110   0.122893   0.006915   0.006864   0.003280
     4  O    0.016802  -0.005297   0.006915  -0.004948  -0.002832  -0.000791
     5  O    0.016886  -0.005031   0.006864  -0.002832  -0.005326  -0.000461
     6  F   -0.114575   0.007854   0.003280  -0.000791  -0.000461   0.130371
     7  F   -0.114539   0.007858   0.003309  -0.000456  -0.000804   0.010296
               7
     1  C   -0.114539
     2  S    0.007858
     3  O    0.003309
     4  O   -0.000456
     5  O   -0.000804
     6  F    0.010296
     7  F    0.130310
 Mulliken charges and spin densities:
               1          2
     1  C    0.278735   0.849102
     2  S    1.480570  -0.006285
     3  O   -0.724042   0.066547
     4  O   -0.737240   0.009392
     5  O   -0.736528   0.009297
     6  F   -0.280914   0.035973
     7  F   -0.280582   0.035974
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.278735   0.849102
     2  S    1.480570  -0.006285
     3  O   -0.724042   0.066547
     4  O   -0.737240   0.009392
     5  O   -0.736528   0.009297
     6  F   -0.280914   0.035973
     7  F   -0.280582   0.035974
 Electronic spatial extent (au):  <R**2>=            728.1105
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.1209    Y=             -0.0087    Z=             -0.8835  Tot=              4.2146
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -55.7134   YY=            -56.5314   ZZ=            -53.8174
   XY=             -0.0054   XZ=             -2.0602   YZ=              0.0012
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.3593   YY=             -1.1773   ZZ=              1.5367
   XY=             -0.0054   XZ=             -2.0602   YZ=              0.0012
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             18.2339  YYY=             -0.1202  ZZZ=             -6.6574  XYY=             13.3088
  XXY=              0.0188  XXZ=              3.6613  XZZ=             12.2129  YZZ=              0.0794
  YYZ=              5.7111  XYZ=              0.0297
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -453.6330 YYYY=           -249.4338 ZZZZ=           -178.4890 XXXY=             -0.0722
 XXXZ=             -6.9431 YYYX=              0.0976 YYYZ=             -0.0030 ZZZX=              6.4640
 ZZZY=              0.0211 XXYY=           -131.3269 XXZZ=           -104.7728 YYZZ=            -69.0958
 XXYZ=             -0.0569 YYXZ=             -5.2916 ZZXY=             -0.0828
 N-N= 4.222075354023D+02 E-N=-2.897810498463D+03  KE= 8.562581625532D+02
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.40230     452.25666     161.37642     150.85658
     2  S(33)              0.09723      33.39720      11.91695      11.14011
     3  O(17)              0.01382      -8.37462      -2.98827      -2.79347
     4  O(17)             -0.00126       0.76318       0.27232       0.25457
     5  O(17)             -0.00130       0.78901       0.28154       0.26319
     6  F(19)              0.04835     203.43824      72.59182      67.85969
     7  F(19)              0.04831     203.27909      72.53504      67.80661
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.407238     -0.464260      0.871498
     2   Atom        0.239374     -0.124120     -0.115254
     3   Atom        0.173473     -0.159047     -0.014426
     4   Atom        0.001368     -0.012822      0.011454
     5   Atom        0.000630     -0.012808      0.012179
     6   Atom       -0.313818     -0.323451      0.637269
     7   Atom       -0.313619     -0.323496      0.637115
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000039     -0.285161      0.000195
     2   Atom       -0.000391     -0.096476      0.000185
     3   Atom        0.000519     -0.223780     -0.000339
     4   Atom       -0.008577      0.030450     -0.013387
     5   Atom        0.008007      0.030104      0.013014
     6   Atom       -0.037068     -0.128816      0.137016
     7   Atom        0.036993     -0.129116     -0.136317
 --------------------------------------------------------


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

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

              Baa    -0.4679   -62.794   -22.406   -20.946  0.9781 -0.0008  0.2082
     1 C(13)  Bbb    -0.4643   -62.299   -22.230   -20.781  0.0008  1.0000  0.0000
              Bcc     0.9322   125.093    44.636    41.727 -0.2082  0.0001  0.9781
 
              Baa    -0.1398    -5.732    -2.045    -1.912  0.2466 -0.0053  0.9691
     2 S(33)  Bbb    -0.1241    -5.089    -1.816    -1.697  0.0024  1.0000  0.0048
              Bcc     0.2639    10.821     3.861     3.609  0.9691 -0.0011 -0.2466
 
              Baa    -0.1632    11.807     4.213     3.939  0.5536 -0.0012  0.8328
     3 O(17)  Bbb    -0.1590    11.509     4.107     3.839 -0.0004  1.0000  0.0018
              Bcc     0.3222   -23.316    -8.320    -7.777  0.8328  0.0013 -0.5536
 
              Baa    -0.0250     1.809     0.646     0.603  0.6961 -0.2497 -0.6731
     4 O(17)  Bbb    -0.0168     1.217     0.434     0.406  0.3711  0.9278  0.0396
              Bcc     0.0418    -3.026    -1.080    -1.010  0.6146 -0.2774  0.7385
 
              Baa    -0.0248     1.794     0.640     0.598  0.7069  0.2474 -0.6627
     5 O(17)  Bbb    -0.0165     1.194     0.426     0.398 -0.3637  0.9306 -0.0405
              Bcc     0.0413    -2.988    -1.066    -0.997  0.6067  0.2697  0.7478
 
              Baa    -0.3566  -179.105   -63.909   -59.743  0.5943  0.8035 -0.0337
     6 F(19)  Bbb    -0.3176  -159.525   -56.923   -53.212  0.7931 -0.5786  0.1900
              Bcc     0.6743   338.630   120.832   112.955 -0.1332  0.1397  0.9812
 
              Baa    -0.3565  -179.023   -63.880   -59.716 -0.5944  0.8035  0.0330
     7 F(19)  Bbb    -0.3175  -159.476   -56.905   -53.195  0.7930  0.5788  0.1899
              Bcc     0.6740   338.499   120.785   112.911 -0.1335 -0.1390  0.9812
 

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

 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000660391    0.027811523   -0.011023679
      2       16           0.029052245    0.006017521    0.010289739
      3        8          -0.013029778    0.008438686   -0.008993662
      4        8          -0.002350594   -0.010409688   -0.007585446
      5        8          -0.009299403   -0.003968322    0.008119671
      6        9          -0.007652062   -0.009319870    0.016127242
      7        9           0.002619201   -0.018569851   -0.006933865
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.029052245 RMS     0.012627058

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.019561209 RMS     0.009754827
 Search for a local minimum.
 Step number   1 out of a maximum of   31
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.05140   0.13390   0.13403   0.20859
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.50297   0.50363   0.86338   0.86349   0.86380
 RFO step:  Lambda=-5.90298928D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.04860758 RMS(Int)=  0.00237390
 Iteration  2 RMS(Cart)=  0.00188722 RMS(Int)=  0.00126030
 Iteration  3 RMS(Cart)=  0.00000084 RMS(Int)=  0.00126030
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.54774  -0.00432   0.00000  -0.02015  -0.02015   3.52758
    R2        2.59567  -0.01956   0.00000  -0.03844  -0.03844   2.55723
    R3        2.59501  -0.01941   0.00000  -0.03809  -0.03809   2.55692
    R4        2.78348   0.01659   0.00000   0.01908   0.01908   2.80256
    R5        2.78363   0.01177   0.00000   0.01354   0.01354   2.79716
    R6        2.78368   0.01165   0.00000   0.01340   0.01340   2.79708
    A1        1.96108   0.00269   0.00000   0.03382   0.03191   1.99300
    A2        1.96165   0.00270   0.00000   0.03382   0.03192   1.99357
    A3        1.85752   0.00205   0.00000   0.05031   0.04729   1.90482
    A4        1.78246   0.01330   0.00000   0.05167   0.05027   1.83273
    A5        1.78111   0.01073   0.00000   0.04218   0.04085   1.82197
    A6        1.78250   0.01050   0.00000   0.04105   0.03974   1.82224
    A7        2.01951  -0.00822   0.00000  -0.03223  -0.03400   1.98550
    A8        2.02056  -0.00840   0.00000  -0.03356  -0.03528   1.98529
    A9        2.01931  -0.00695   0.00000  -0.02631  -0.02786   1.99146
    D1       -1.05216  -0.00331   0.00000  -0.05538  -0.05612  -1.10828
    D2        1.04174  -0.00335   0.00000  -0.05565  -0.05626   0.98549
    D3        3.13545  -0.00304   0.00000  -0.05341  -0.05419   3.08126
    D4        1.04255   0.00319   0.00000   0.05805   0.05874   1.10129
    D5        3.13645   0.00315   0.00000   0.05779   0.05860  -3.08813
    D6       -1.05302   0.00346   0.00000   0.06003   0.06066  -0.99236
         Item               Value     Threshold  Converged?
 Maximum Force            0.019561     0.000450     NO 
 RMS     Force            0.009755     0.000300     NO 
 Maximum Displacement     0.123315     0.001800     NO 
 RMS     Displacement     0.048061     0.001200     NO 
 Predicted change in Energy=-3.124263D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.159156    0.366596    0.410179
      2         16           0       -1.480990   -0.425328    0.001029
      3          8           0       -2.233436    0.612860   -0.744239
      4          8           0       -1.125281   -1.606626   -0.816886
      5          8           0       -2.068610   -0.757037    1.318421
      6          9           0        0.906097    0.685875   -0.672117
      7          9           0        0.067493    1.446562    1.220150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.866716   0.000000
     3  O    2.667925   1.483049   0.000000
     4  O    2.655009   1.480196   2.481814   0.000000
     5  O    2.655259   1.480152   2.481603   2.484191   0.000000
     6  F    1.353228   2.717735   3.141210   3.066434   3.859161
     7  F    1.353064   2.718093   3.138177   3.859298   3.070577
                    6          7
     6  F    0.000000
     7  F    2.205125   0.000000
 Stoichiometry    CF2O3S(1-,2)
 Framework group  C1[X(CF2O3S)]
 Deg. of freedom    15
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.085320   -0.000159   -0.412888
      2         16           0       -0.732770   -0.000004    0.010404
      3          8           0       -0.781980   -0.004982    1.492627
      4          8           0       -1.252362    1.244640   -0.599403
      5          8           0       -1.254863   -1.239537   -0.607517
      6          9           0        1.751249    1.102565    0.001557
      7          9           0        1.751645   -1.102560    0.001244
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.4882702           1.9652827           1.6659220
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   137 symmetry adapted cartesian basis functions of A   symmetry.
 There are   137 symmetry adapted basis functions of A   symmetry.
   137 basis functions,   248 primitive gaussians,   137 cartesian basis functions
    33 alpha electrons       32 beta electrons
       nuclear repulsion energy       420.5862944856 Hartrees.
 NAtoms=    7 NActive=    7 NUniq=    7 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 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=    7.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (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).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000      1.085320     -0.000159     -0.412888
    2   S      2    2.4900  1.000     -0.732770     -0.000004      0.010404
    3   O      3    1.5200  1.000     -0.781980     -0.004982      1.492627
    4   O      4    1.5200  1.000     -1.252362      1.244640     -0.599403
    5   O      5    1.5200  1.000     -1.254863     -1.239537     -0.607517
    6   F      6    1.7300  1.000      1.751249      1.102565      0.001557
    7   F      7    1.7300  1.000      1.751645     -1.102560      0.001244
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      420.5914171507 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   137 RedAO= T EigKep=  5.03D-04  NBF=   137
 NBsUse=   137 1.00D-06 EigRej= -1.00D+00 NBFU=   137
 Initial guess from the checkpoint file:  "so3cf2.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999933    0.000397    0.011556   -0.000255 Ang=   1.33 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in canonical form, NReq=135567340.
 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.
 Inv3:  Mode=1 IEnd=     1669548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    542.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.36D-15 for    271    174.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for    542.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-15 for    592     21.
 Error on total polarization charges =  0.03469
 SCF Done:  E(UB3LYP) =  -861.720086415     A.U. after   13 cycles
            NFock= 13  Conv=0.74D-08     -V/T= 2.0064
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>=  0.00000000000    
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.21
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000479238    0.007903345   -0.003074323
      2       16           0.001865089   -0.000347670    0.000937966
      3        8          -0.002806581    0.008140187   -0.004508392
      4        8           0.005636610   -0.003429965   -0.002693172
      5        8           0.001346261    0.000422150    0.007046021
      6        9          -0.006767255   -0.003162906    0.009072757
      7        9           0.000246639   -0.009525142   -0.006780857
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009525142 RMS     0.005110206

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011728210 RMS     0.005813159
 Search for a local minimum.
 Step number   2 out of a maximum of   31
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.91D-03 DEPred=-3.12D-03 R= 9.30D-01
 TightC=F SS=  1.41D+00  RLast= 1.93D-01 DXNew= 5.0454D-01 5.7787D-01
 Trust test= 9.30D-01 RLast= 1.93D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.04290   0.12679   0.12764   0.18838
     Eigenvalues ---    0.24434   0.25000   0.25000   0.25000   0.35807
     Eigenvalues ---    0.44180   0.50330   0.80925   0.86343   0.86392
 RFO step:  Lambda=-1.91243312D-03 EMin= 2.29999871D-03
 Quartic linear search produced a step of  0.00533.
 Iteration  1 RMS(Cart)=  0.02803365 RMS(Int)=  0.00031228
 Iteration  2 RMS(Cart)=  0.00033167 RMS(Int)=  0.00012428
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00012428
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.52758  -0.00752  -0.00011  -0.04220  -0.04230   3.48528
    R2        2.55723  -0.01173  -0.00020  -0.03555  -0.03575   2.52148
    R3        2.55692  -0.01167  -0.00020  -0.03529  -0.03549   2.52143
    R4        2.80256   0.00937   0.00010   0.01695   0.01705   2.81961
    R5        2.79716   0.00559   0.00007   0.01080   0.01087   2.80803
    R6        2.79708   0.00565   0.00007   0.01083   0.01090   2.80798
    A1        1.99300  -0.00080   0.00017   0.00596   0.00599   1.99898
    A2        1.99357  -0.00088   0.00017   0.00565   0.00567   1.99924
    A3        1.90482   0.00096   0.00025   0.01726   0.01728   1.92210
    A4        1.83273  -0.00305   0.00027   0.00445   0.00469   1.83742
    A5        1.82197  -0.00819   0.00022  -0.02044  -0.02035   1.80161
    A6        1.82224  -0.00822   0.00021  -0.02092  -0.02084   1.80141
    A7        1.98550   0.00490  -0.00018   0.00936   0.00914   1.99465
    A8        1.98529   0.00493  -0.00019   0.00913   0.00890   1.99419
    A9        1.99146   0.00575  -0.00015   0.01106   0.01059   2.00205
    D1       -1.10828   0.00008  -0.00030  -0.01471  -0.01506  -1.12334
    D2        0.98549   0.00050  -0.00030  -0.01148  -0.01196   0.97353
    D3        3.08126  -0.00035  -0.00029  -0.01746  -0.01767   3.06359
    D4        1.10129  -0.00005   0.00031   0.02008   0.02045   1.12173
    D5       -3.08813   0.00036   0.00031   0.02331   0.02355  -3.06459
    D6       -0.99236  -0.00048   0.00032   0.01733   0.01784  -0.97452
         Item               Value     Threshold  Converged?
 Maximum Force            0.011728     0.000450     NO 
 RMS     Force            0.005813     0.000300     NO 
 Maximum Displacement     0.057962     0.001800     NO 
 RMS     Displacement     0.028224     0.001200     NO 
 Predicted change in Energy=-9.630205D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.139439    0.366653    0.400711
      2         16           0       -1.481109   -0.415825   -0.003153
      3          8           0       -2.243311    0.623873   -0.754389
      4          8           0       -1.094609   -1.597520   -0.816942
      5          8           0       -2.044475   -0.739355    1.333223
      6          9           0        0.889592    0.666973   -0.661106
      7          9           0        0.058904    1.418102    1.218192
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.844330   0.000000
     3  O    2.660435   1.492072   0.000000
     4  O    2.619834   1.485947   2.501603   0.000000
     5  O    2.619602   1.485918   2.501209   2.502380   0.000000
     6  F    1.334308   2.688043   3.134588   3.014841   3.816262
     7  F    1.334281   2.688235   3.134018   3.816587   3.015304
                    6          7
     6  F    0.000000
     7  F    2.187692   0.000000
 Stoichiometry    CF2O3S(1-,2)
 Framework group  C1[X(CF2O3S)]
 Deg. of freedom    15
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.071988    0.000089   -0.388932
      2         16           0       -0.728157    0.000036    0.012358
      3          8           0       -0.798684   -0.001320    1.502761
      4          8           0       -1.217778    1.251656   -0.621487
      5          8           0       -1.217757   -1.250723   -0.623131
      6          9           0        1.727215    1.093956    0.004145
      7          9           0        1.727489   -1.093736    0.003713
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.4645142           2.0055177           1.7004319
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   137 symmetry adapted cartesian basis functions of A   symmetry.
 There are   137 symmetry adapted basis functions of A   symmetry.
   137 basis functions,   248 primitive gaussians,   137 cartesian basis functions
    33 alpha electrons       32 beta electrons
       nuclear repulsion energy       422.3331453480 Hartrees.
 NAtoms=    7 NActive=    7 NUniq=    7 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 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=    7.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (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).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000      1.071988      0.000089     -0.388932
    2   S      2    2.4900  1.000     -0.728157      0.000036      0.012358
    3   O      3    1.5200  1.000     -0.798684     -0.001320      1.502761
    4   O      4    1.5200  1.000     -1.217778      1.251656     -0.621487
    5   O      5    1.5200  1.000     -1.217757     -1.250723     -0.623131
    6   F      6    1.7300  1.000      1.727215      1.093956      0.004145
    7   F      7    1.7300  1.000      1.727489     -1.093736      0.003713
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      422.3381578458 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   137 RedAO= T EigKep=  4.79D-04  NBF=   137
 NBsUse=   137 1.00D-06 EigRej= -1.00D+00 NBFU=   137
 Initial guess from the checkpoint file:  "so3cf2.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999991    0.000896    0.004182   -0.000155 Ang=   0.49 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in canonical form, NReq=135567340.
 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.
 Inv3:  Mode=1 IEnd=     1642800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.33D-15 for     53.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.67D-15 for    601     40.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.44D-15 for     53.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.67D-15 for    507     60.
 Error on total polarization charges =  0.03494
 SCF Done:  E(UB3LYP) =  -861.720962749     A.U. after   13 cycles
            NFock= 13  Conv=0.48D-08     -V/T= 2.0064
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>=  0.00000000000    
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.15
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002639741   -0.004697202    0.000664322
      2       16           0.002196788    0.000739388    0.000734091
      3        8          -0.000583125    0.000008592   -0.000318318
      4        8          -0.000140772    0.000049690   -0.000424376
      5        8          -0.000377177    0.000195869    0.000135524
      6        9           0.001508916    0.001199130   -0.002038935
      7        9           0.000035112    0.002504532    0.001247693
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004697202 RMS     0.001572535

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002753494 RMS     0.000983954
 Search for a local minimum.
 Step number   3 out of a maximum of   31
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -8.76D-04 DEPred=-9.63D-04 R= 9.10D-01
 TightC=F SS=  1.41D+00  RLast= 9.13D-02 DXNew= 8.4853D-01 2.7398D-01
 Trust test= 9.10D-01 RLast= 9.13D-02 DXMaxT set to 5.05D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.04371   0.12767   0.13083   0.17304
     Eigenvalues ---    0.24361   0.24979   0.25000   0.25000   0.37644
     Eigenvalues ---    0.48731   0.50331   0.79287   0.86343   0.86387
 RFO step:  Lambda=-4.40991110D-05 EMin= 2.30013729D-03
 Quartic linear search produced a step of -0.08313.
 Iteration  1 RMS(Cart)=  0.00302669 RMS(Int)=  0.00001620
 Iteration  2 RMS(Cart)=  0.00001484 RMS(Int)=  0.00000837
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000837
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.48528  -0.00143   0.00352  -0.00938  -0.00586   3.47941
    R2        2.52148   0.00275   0.00297   0.00241   0.00539   2.52686
    R3        2.52143   0.00275   0.00295   0.00241   0.00537   2.52679
    R4        2.81961   0.00044  -0.00142   0.00163   0.00021   2.81982
    R5        2.80803   0.00017  -0.00090   0.00091   0.00000   2.80804
    R6        2.80798   0.00023  -0.00091   0.00098   0.00007   2.80805
    A1        1.99898   0.00022  -0.00050  -0.00122  -0.00173   1.99726
    A2        1.99924   0.00017  -0.00047  -0.00144  -0.00192   1.99732
    A3        1.92210  -0.00065  -0.00144  -0.00496  -0.00640   1.91570
    A4        1.83742   0.00099  -0.00039   0.00325   0.00286   1.84027
    A5        1.80161   0.00018   0.00169  -0.00121   0.00049   1.80210
    A6        1.80141   0.00023   0.00173  -0.00096   0.00078   1.80219
    A7        1.99465  -0.00063  -0.00076  -0.00178  -0.00254   1.99211
    A8        1.99419  -0.00056  -0.00074  -0.00128  -0.00202   1.99217
    A9        2.00205   0.00012  -0.00088   0.00227   0.00141   2.00346
    D1       -1.12334   0.00032   0.00125   0.00688   0.00813  -1.11521
    D2        0.97353   0.00012   0.00099   0.00573   0.00674   0.98026
    D3        3.06359   0.00042   0.00147   0.00736   0.00881   3.07240
    D4        1.12173  -0.00025  -0.00170  -0.00285  -0.00455   1.11718
    D5       -3.06459  -0.00045  -0.00196  -0.00400  -0.00594  -3.07053
    D6       -0.97452  -0.00015  -0.00148  -0.00237  -0.00387  -0.97839
         Item               Value     Threshold  Converged?
 Maximum Force            0.002753     0.000450     NO 
 RMS     Force            0.000984     0.000300     NO 
 Maximum Displacement     0.008886     0.001800     NO 
 RMS     Displacement     0.003031     0.001200     NO 
 Predicted change in Energy=-2.975868D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.140165    0.361951    0.402532
      2         16           0       -1.478976   -0.415672   -0.002190
      3          8           0       -2.241646    0.623179   -0.754346
      4          8           0       -1.095122   -1.597120   -0.817592
      5          8           0       -2.045586   -0.737787    1.333200
      6          9           0        0.887650    0.669600   -0.662648
      7          9           0        0.057945    1.418750    1.217581
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.841227   0.000000
     3  O    2.660758   1.492185   0.000000
     4  O    2.617747   1.485949   2.499650   0.000000
     5  O    2.617838   1.485957   2.499703   2.503545   0.000000
     6  F    1.337157   2.686064   3.130983   3.015529   3.816807
     7  F    1.337120   2.686089   3.132020   3.816670   3.014774
                    6          7
     6  F    0.000000
     7  F    2.187442   0.000000
 Stoichiometry    CF2O3S(1-,2)
 Framework group  C1[X(CF2O3S)]
 Deg. of freedom    15
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.069341   -0.000044   -0.394555
      2         16           0       -0.726543   -0.000013    0.011547
      3          8           0       -0.796782    0.001471    1.502077
      4          8           0       -1.218873    1.251067   -0.621268
      5          8           0       -1.218493   -1.252477   -0.618840
      6          9           0        1.726749    1.093719    0.004801
      7          9           0        1.726787   -1.093722    0.004847
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.4653133           2.0076425           1.7013511
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   137 symmetry adapted cartesian basis functions of A   symmetry.
 There are   137 symmetry adapted basis functions of A   symmetry.
   137 basis functions,   248 primitive gaussians,   137 cartesian basis functions
    33 alpha electrons       32 beta electrons
       nuclear repulsion energy       422.3745093127 Hartrees.
 NAtoms=    7 NActive=    7 NUniq=    7 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 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=    7.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (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).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000      1.069341     -0.000044     -0.394555
    2   S      2    2.4900  1.000     -0.726543     -0.000013      0.011547
    3   O      3    1.5200  1.000     -0.796782      0.001471      1.502077
    4   O      4    1.5200  1.000     -1.218873      1.251067     -0.621268
    5   O      5    1.5200  1.000     -1.218493     -1.252477     -0.618840
    6   F      6    1.7300  1.000      1.726749      1.093719      0.004801
    7   F      7    1.7300  1.000      1.726787     -1.093722      0.004847
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      422.3795315336 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   137 RedAO= T EigKep=  4.76D-04  NBF=   137
 NBsUse=   137 1.00D-06 EigRej= -1.00D+00 NBFU=   137
 Initial guess from the checkpoint file:  "so3cf2.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000634   -0.000312   -0.000009 Ang=   0.08 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Keep R1 and R2 ints in memory in canonical form, NReq=135567340.
 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.
 Inv3:  Mode=1 IEnd=     1642800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.78D-15 for    431.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.29D-15 for    202    177.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    431.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.17D-15 for    552    119.
 Error on total polarization charges =  0.03491
 SCF Done:  E(UB3LYP) =  -861.720994520     A.U. after   11 cycles
            NFock= 11  Conv=0.48D-08     -V/T= 2.0064
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>=  0.00000000000    
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.15
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000967299   -0.000633506   -0.000185059
      2       16           0.000172555   -0.000197466    0.000150567
      3        8          -0.000041332    0.000283508   -0.000120307
      4        8           0.000142942   -0.000028984   -0.000102042
      5        8           0.000039908    0.000081971    0.000147166
      6        9           0.000559455    0.000026551   -0.000476237
      7        9           0.000093772    0.000467926    0.000585912
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000967299 RMS     0.000360716

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000734003 RMS     0.000289312
 Search for a local minimum.
 Step number   4 out of a maximum of   31
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -3.18D-05 DEPred=-2.98D-05 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 2.05D-02 DXNew= 8.4853D-01 6.1595D-02
 Trust test= 1.07D+00 RLast= 2.05D-02 DXMaxT set to 5.05D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00230   0.05731   0.12746   0.12956   0.16754
     Eigenvalues ---    0.23932   0.24555   0.25000   0.25003   0.31984
     Eigenvalues ---    0.47154   0.50331   0.77740   0.86346   0.86379
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3
 RFO step:  Lambda=-8.87833115D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.79315    0.20685
 Iteration  1 RMS(Cart)=  0.00201569 RMS(Int)=  0.00000423
 Iteration  2 RMS(Cart)=  0.00000420 RMS(Int)=  0.00000151
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000151
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.47941  -0.00037   0.00121  -0.00413  -0.00291   3.47650
    R2        2.52686   0.00071  -0.00111   0.00349   0.00237   2.52923
    R3        2.52679   0.00073  -0.00111   0.00353   0.00242   2.52921
    R4        2.81982   0.00026  -0.00004   0.00041   0.00037   2.82019
    R5        2.80804   0.00013  -0.00000   0.00016   0.00016   2.80820
    R6        2.80805   0.00011  -0.00002   0.00017   0.00015   2.80821
    A1        1.99726   0.00021   0.00036   0.00185   0.00221   1.99946
    A2        1.99732   0.00021   0.00040   0.00178   0.00217   1.99949
    A3        1.91570  -0.00008   0.00132  -0.00028   0.00104   1.91674
    A4        1.84027  -0.00015  -0.00059   0.00037  -0.00022   1.84005
    A5        1.80210  -0.00026  -0.00010  -0.00097  -0.00107   1.80103
    A6        1.80219  -0.00028  -0.00016  -0.00098  -0.00114   1.80105
    A7        1.99211   0.00016   0.00052  -0.00025   0.00028   1.99239
    A8        1.99217   0.00015   0.00042  -0.00014   0.00028   1.99245
    A9        2.00346   0.00023  -0.00029   0.00162   0.00133   2.00479
    D1       -1.11521  -0.00015  -0.00168  -0.00210  -0.00378  -1.11899
    D2        0.98026  -0.00015  -0.00139  -0.00266  -0.00406   0.97621
    D3        3.07240  -0.00012  -0.00182  -0.00166  -0.00348   3.06892
    D4        1.11718   0.00013   0.00094   0.00087   0.00181   1.11900
    D5       -3.07053   0.00012   0.00123   0.00031   0.00154  -3.06899
    D6       -0.97839   0.00015   0.00080   0.00131   0.00211  -0.97628
         Item               Value     Threshold  Converged?
 Maximum Force            0.000734     0.000450     NO 
 RMS     Force            0.000289     0.000300     YES
 Maximum Displacement     0.004569     0.001800     NO 
 RMS     Displacement     0.002016     0.001200     NO 
 Predicted change in Energy=-4.454531D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.137748    0.362352    0.401509
      2         16           0       -1.479631   -0.415697   -0.002429
      3          8           0       -2.243064    0.623006   -0.754401
      4          8           0       -1.093681   -1.596317   -0.818200
      5          8           0       -2.044481   -0.737218    1.333940
      6          9           0        0.889474    0.667724   -0.662917
      7          9           0        0.058067    1.419051    1.219035
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.839685   0.000000
     3  O    2.659386   1.492380   0.000000
     4  O    2.615433   1.486036   2.500109   0.000000
     5  O    2.615455   1.486039   2.500163   2.504751   0.000000
     6  F    1.338412   2.687509   3.134193   3.013784   3.816987
     7  F    1.338399   2.687525   3.134221   3.816974   3.013869
                    6          7
     6  F    0.000000
     7  F    2.190314   0.000000
 Stoichiometry    CF2O3S(1-,2)
 Framework group  C1[X(CF2O3S)]
 Deg. of freedom    15
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.067868   -0.000026   -0.391683
      2         16           0       -0.727112   -0.000010    0.011415
      3          8           0       -0.799245    0.000051    1.502051
      4          8           0       -1.216720    1.252369   -0.621145
      5          8           0       -1.216769   -1.252382   -0.621131
      6          9           0        1.727123    1.095158    0.004929
      7          9           0        1.727150   -1.095156    0.004989
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.4609876           2.0079342           1.7006836
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   137 symmetry adapted cartesian basis functions of A   symmetry.
 There are   137 symmetry adapted basis functions of A   symmetry.
   137 basis functions,   248 primitive gaussians,   137 cartesian basis functions
    33 alpha electrons       32 beta electrons
       nuclear repulsion energy       422.2896723978 Hartrees.
 NAtoms=    7 NActive=    7 NUniq=    7 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 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=    7.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (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).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000      1.067868     -0.000026     -0.391683
    2   S      2    2.4900  1.000     -0.727112     -0.000010      0.011415
    3   O      3    1.5200  1.000     -0.799245      0.000051      1.502051
    4   O      4    1.5200  1.000     -1.216720      1.252369     -0.621145
    5   O      5    1.5200  1.000     -1.216769     -1.252382     -0.621131
    6   F      6    1.7300  1.000      1.727123      1.095158      0.004929
    7   F      7    1.7300  1.000      1.727150     -1.095156      0.004989
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      422.2946891364 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   137 RedAO= T EigKep=  4.75D-04  NBF=   137
 NBsUse=   137 1.00D-06 EigRej= -1.00D+00 NBFU=   137
 Initial guess from the checkpoint file:  "so3cf2.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000335    0.000370    0.000030 Ang=  -0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Keep R1 and R2 ints in memory in canonical form, NReq=135567340.
 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.
 Inv3:  Mode=1 IEnd=     1642800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    250.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.55D-15 for    652    133.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    375.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.81D-15 for    418    219.
 Error on total polarization charges =  0.03488
 SCF Done:  E(UB3LYP) =  -861.720997058     A.U. after   10 cycles
            NFock= 10  Conv=0.58D-08     -V/T= 2.0064
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>=  0.00000000000    
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.15
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000054917    0.000025909    0.000007272
      2       16           0.000206240    0.000179558    0.000013748
      3        8          -0.000073136    0.000020185   -0.000032984
      4        8          -0.000085316    0.000032605    0.000067387
      5        8          -0.000008993   -0.000030071   -0.000112773
      6        9          -0.000193669    0.000016493    0.000360283
      7        9           0.000099958   -0.000244677   -0.000302934
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000360283 RMS     0.000144971

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000378971 RMS     0.000144991
 Search for a local minimum.
 Step number   5 out of a maximum of   31
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -2.54D-06 DEPred=-4.45D-06 R= 5.70D-01
 TightC=F SS=  1.41D+00  RLast= 9.39D-03 DXNew= 8.4853D-01 2.8179D-02
 Trust test= 5.70D-01 RLast= 9.39D-03 DXMaxT set to 5.05D-01
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00230   0.05777   0.12751   0.13344   0.14441
     Eigenvalues ---    0.23311   0.24866   0.25000   0.25010   0.41226
     Eigenvalues ---    0.47180   0.50330   0.79069   0.86347   0.86602
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     5    4    3
 RFO step:  Lambda=-1.25500229D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.90140    0.13397   -0.03537
 Iteration  1 RMS(Cart)=  0.00046696 RMS(Int)=  0.00000040
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000037
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.47650  -0.00012   0.00008  -0.00078  -0.00070   3.47580
    R2        2.52923  -0.00038  -0.00004  -0.00071  -0.00075   2.52848
    R3        2.52921  -0.00037  -0.00005  -0.00068  -0.00073   2.52847
    R4        2.82019   0.00005  -0.00003   0.00020   0.00017   2.82036
    R5        2.80820  -0.00008  -0.00002   0.00003   0.00002   2.80822
    R6        2.80821  -0.00008  -0.00001   0.00002   0.00001   2.80821
    A1        1.99946   0.00007  -0.00028   0.00033   0.00005   1.99951
    A2        1.99949   0.00007  -0.00028   0.00032   0.00004   1.99954
    A3        1.91674  -0.00016  -0.00033  -0.00046  -0.00079   1.91595
    A4        1.84005   0.00020   0.00012   0.00062   0.00074   1.84079
    A5        1.80103   0.00005   0.00012  -0.00006   0.00006   1.80109
    A6        1.80105   0.00005   0.00014  -0.00011   0.00003   1.80107
    A7        1.99239  -0.00005  -0.00012   0.00011  -0.00001   1.99238
    A8        1.99245  -0.00006  -0.00010   0.00001  -0.00009   1.99236
    A9        2.00479  -0.00012  -0.00008  -0.00046  -0.00055   2.00424
    D1       -1.11899   0.00005   0.00066  -0.00024   0.00042  -1.11857
    D2        0.97621   0.00010   0.00064   0.00011   0.00075   0.97696
    D3        3.06892   0.00001   0.00066  -0.00047   0.00018   3.06910
    D4        1.11900  -0.00006  -0.00034  -0.00030  -0.00064   1.11836
    D5       -3.06899  -0.00001  -0.00036   0.00006  -0.00030  -3.06929
    D6       -0.97628  -0.00010  -0.00034  -0.00052  -0.00087  -0.97715
         Item               Value     Threshold  Converged?
 Maximum Force            0.000379     0.000450     YES
 RMS     Force            0.000145     0.000300     YES
 Maximum Displacement     0.001077     0.001800     YES
 RMS     Displacement     0.000467     0.001200     YES
 Predicted change in Energy=-6.268891D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8397         -DE/DX =   -0.0001              !
 ! R2    R(1,6)                  1.3384         -DE/DX =   -0.0004              !
 ! R3    R(1,7)                  1.3384         -DE/DX =   -0.0004              !
 ! R4    R(2,3)                  1.4924         -DE/DX =    0.0                 !
 ! R5    R(2,4)                  1.486          -DE/DX =   -0.0001              !
 ! R6    R(2,5)                  1.486          -DE/DX =   -0.0001              !
 ! A1    A(2,1,6)              114.5608         -DE/DX =    0.0001              !
 ! A2    A(2,1,7)              114.5626         -DE/DX =    0.0001              !
 ! A3    A(6,1,7)              109.821          -DE/DX =   -0.0002              !
 ! A4    A(1,2,3)              105.4273         -DE/DX =    0.0002              !
 ! A5    A(1,2,4)              103.1913         -DE/DX =    0.0001              !
 ! A6    A(1,2,5)              103.1925         -DE/DX =    0.0                 !
 ! A7    A(3,2,4)              114.1554         -DE/DX =   -0.0001              !
 ! A8    A(3,2,5)              114.159          -DE/DX =   -0.0001              !
 ! A9    A(4,2,5)              114.8658         -DE/DX =   -0.0001              !
 ! D1    D(6,1,2,3)            -64.1134         -DE/DX =    0.0001              !
 ! D2    D(6,1,2,4)             55.9326         -DE/DX =    0.0001              !
 ! D3    D(6,1,2,5)            175.8361         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,3)             64.1139         -DE/DX =   -0.0001              !
 ! D5    D(7,1,2,4)           -175.8401         -DE/DX =    0.0                 !
 ! D6    D(7,1,2,5)            -55.9366         -DE/DX =   -0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.137748    0.362352    0.401509
      2         16           0       -1.479631   -0.415697   -0.002429
      3          8           0       -2.243064    0.623006   -0.754401
      4          8           0       -1.093681   -1.596317   -0.818200
      5          8           0       -2.044481   -0.737218    1.333940
      6          9           0        0.889474    0.667724   -0.662917
      7          9           0        0.058067    1.419051    1.219035
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.839685   0.000000
     3  O    2.659386   1.492380   0.000000
     4  O    2.615433   1.486036   2.500109   0.000000
     5  O    2.615455   1.486039   2.500163   2.504751   0.000000
     6  F    1.338412   2.687509   3.134193   3.013784   3.816987
     7  F    1.338399   2.687525   3.134221   3.816974   3.013869
                    6          7
     6  F    0.000000
     7  F    2.190314   0.000000
 Stoichiometry    CF2O3S(1-,2)
 Framework group  C1[X(CF2O3S)]
 Deg. of freedom    15
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.067868   -0.000026   -0.391683
      2         16           0       -0.727112   -0.000010    0.011415
      3          8           0       -0.799245    0.000051    1.502051
      4          8           0       -1.216720    1.252369   -0.621145
      5          8           0       -1.216769   -1.252382   -0.621131
      6          9           0        1.727123    1.095158    0.004929
      7          9           0        1.727150   -1.095156    0.004989
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.4609876           2.0079342           1.7006836

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -89.13299 -24.77216 -24.77216 -19.15710 -19.15429
 Alpha  occ. eigenvalues --  -19.15429 -10.38723  -8.15366  -6.11846  -6.11807
 Alpha  occ. eigenvalues --   -6.11801  -1.31044  -1.25306  -1.13416  -1.00081
 Alpha  occ. eigenvalues --   -1.00065  -0.74389  -0.64073  -0.59566  -0.55484
 Alpha  occ. eigenvalues --   -0.55133  -0.48445  -0.48284  -0.47326  -0.47091
 Alpha  occ. eigenvalues --   -0.45101  -0.36119  -0.36060  -0.34921  -0.32629
 Alpha  occ. eigenvalues --   -0.32519  -0.28419  -0.25168
 Alpha virt. eigenvalues --    0.00831   0.02750   0.03371   0.04765   0.07389
 Alpha virt. eigenvalues --    0.07519   0.07739   0.08448   0.10011   0.11148
 Alpha virt. eigenvalues --    0.11849   0.15110   0.15397   0.15714   0.20471
 Alpha virt. eigenvalues --    0.21693   0.21849   0.22538   0.22735   0.24135
 Alpha virt. eigenvalues --    0.25405   0.25526   0.27350   0.28626   0.28991
 Alpha virt. eigenvalues --    0.29048   0.31678   0.31817   0.34198   0.34246
 Alpha virt. eigenvalues --    0.35055   0.36510   0.39834   0.40602   0.51170
 Alpha virt. eigenvalues --    0.59017   0.59284   0.63340   0.63709   0.72906
 Alpha virt. eigenvalues --    0.76645   0.81863   0.87394   0.94372   1.09246
 Alpha virt. eigenvalues --    1.09558   1.12596   1.21152   1.21336   1.22794
 Alpha virt. eigenvalues --    1.23756   1.24266   1.26542   1.29258   1.30033
 Alpha virt. eigenvalues --    1.30556   1.33846   1.35722   1.50763   1.51049
 Alpha virt. eigenvalues --    1.55050   1.56253   1.57261   1.60473   1.61029
 Alpha virt. eigenvalues --    1.62781   1.66350   1.75829   1.76858   1.77546
 Alpha virt. eigenvalues --    1.78437   1.78680   1.80952   1.81249   1.83359
 Alpha virt. eigenvalues --    1.84095   1.85300   1.87673   1.92538   1.94447
 Alpha virt. eigenvalues --    1.96001   1.99995   2.05794   2.08097   2.12237
 Alpha virt. eigenvalues --    2.15913   2.19651   2.31069   2.32327   2.41105
 Alpha virt. eigenvalues --    2.47173   2.71844   2.74428   2.85709   2.86056
 Alpha virt. eigenvalues --    3.15000   3.15253   3.97228   4.05206   4.08579
 Alpha virt. eigenvalues --    4.16209   4.35961   5.39014   5.42265
  Beta  occ. eigenvalues --  -89.13267 -24.76886 -24.76885 -19.15505 -19.15427
  Beta  occ. eigenvalues --  -19.15426 -10.37279  -8.15330  -6.11801  -6.11784
  Beta  occ. eigenvalues --   -6.11744  -1.30191  -1.24589  -1.13262  -1.00074
  Beta  occ. eigenvalues --   -0.99746  -0.72591  -0.63294  -0.58860  -0.55141
  Beta  occ. eigenvalues --   -0.52016  -0.48054  -0.47944  -0.46959  -0.45780
  Beta  occ. eigenvalues --   -0.44775  -0.36002  -0.35825  -0.32997  -0.32626
  Beta  occ. eigenvalues --   -0.32221  -0.28286
  Beta virt. eigenvalues --   -0.10590   0.00972   0.03064   0.03620   0.05107
  Beta virt. eigenvalues --    0.07701   0.07769   0.08119   0.09023   0.10290
  Beta virt. eigenvalues --    0.11251   0.13125   0.15606   0.15621   0.16840
  Beta virt. eigenvalues --    0.20529   0.21785   0.21874   0.23448   0.23686
  Beta virt. eigenvalues --    0.24137   0.25627   0.25705   0.27506   0.28697
  Beta virt. eigenvalues --    0.28996   0.29094   0.31711   0.31997   0.34304
  Beta virt. eigenvalues --    0.34521   0.35129   0.36492   0.39970   0.40628
  Beta virt. eigenvalues --    0.51833   0.59741   0.60290   0.63633   0.63984
  Beta virt. eigenvalues --    0.73663   0.78257   0.84149   0.88144   0.95061
  Beta virt. eigenvalues --    1.09367   1.09778   1.14037   1.21280   1.21523
  Beta virt. eigenvalues --    1.23070   1.23801   1.24325   1.26961   1.29778
  Beta virt. eigenvalues --    1.30474   1.31112   1.34596   1.36912   1.51092
  Beta virt. eigenvalues --    1.51499   1.55699   1.56681   1.58059   1.61157
  Beta virt. eigenvalues --    1.61387   1.62958   1.66749   1.75945   1.77646
  Beta virt. eigenvalues --    1.77907   1.78795   1.78940   1.81022   1.81689
  Beta virt. eigenvalues --    1.83606   1.84667   1.85501   1.88999   1.93093
  Beta virt. eigenvalues --    1.94685   1.96767   2.00186   2.07564   2.08352
  Beta virt. eigenvalues --    2.13286   2.17507   2.20974   2.31228   2.32803
  Beta virt. eigenvalues --    2.43999   2.50108   2.72933   2.74666   2.85914
  Beta virt. eigenvalues --    2.86116   3.16000   3.16162   3.97488   4.05364
  Beta virt. eigenvalues --    4.08585   4.16374   4.38992   5.39371   5.42637
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.024439  -0.074091  -0.060095  -0.132082  -0.132089   0.042714
     2  S   -0.074091  14.052867   0.138353   0.215592   0.215600  -0.007092
     3  O   -0.060095   0.138353   8.909857  -0.127813  -0.127810   0.002248
     4  O   -0.132082   0.215592  -0.127813   8.902304  -0.124540   0.008336
     5  O   -0.132089   0.215600  -0.127810  -0.124540   8.902278   0.009806
     6  F    0.042714  -0.007092   0.002248   0.008336   0.009806   9.237956
     7  F    0.042714  -0.007093   0.002249   0.009806   0.008337  -0.036870
               7
     1  C    0.042714
     2  S   -0.007093
     3  O    0.002249
     4  O    0.009806
     5  O    0.008337
     6  F   -0.036870
     7  F    9.237944
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    1.314139  -0.220305   0.023609   0.007490   0.007489  -0.130998
     2  S   -0.220305   0.272318  -0.098986   0.002618   0.002620   0.010040
     3  O    0.023609  -0.098986   0.122285   0.005471   0.005471   0.003142
     4  O    0.007490   0.002618   0.005471  -0.007304  -0.002542  -0.000017
     5  O    0.007489   0.002620   0.005471  -0.002542  -0.007305  -0.000115
     6  F   -0.130998   0.010040   0.003142  -0.000017  -0.000115   0.144520
     7  F   -0.130999   0.010040   0.003142  -0.000115  -0.000017   0.011371
               7
     1  C   -0.130999
     2  S    0.010040
     3  O    0.003142
     4  O   -0.000115
     5  O   -0.000017
     6  F    0.011371
     7  F    0.144523
 Mulliken charges and spin densities:
               1          2
     1  C    0.288491   0.870426
     2  S    1.465865  -0.021654
     3  O   -0.736988   0.064135
     4  O   -0.751603   0.005602
     5  O   -0.751581   0.005602
     6  F   -0.257098   0.037944
     7  F   -0.257086   0.037946
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.288491   0.870426
     2  S    1.465865  -0.021654
     3  O   -0.736988   0.064135
     4  O   -0.751603   0.005602
     5  O   -0.751581   0.005602
     6  F   -0.257098   0.037944
     7  F   -0.257086   0.037946
 Electronic spatial extent (au):  <R**2>=            729.5433
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              5.1904    Y=             -0.0003    Z=             -0.7653  Tot=              5.2465
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -55.4620   YY=            -56.5450   ZZ=            -54.5248
   XY=             -0.0001   XZ=             -1.4287   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.0486   YY=             -1.0344   ZZ=              0.9858
   XY=             -0.0001   XZ=             -1.4287   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             21.7830  YYY=             -0.0002  ZZZ=             -7.0883  XYY=             14.4042
  XXY=              0.0000  XXZ=              2.6077  XZZ=             14.1578  YZZ=             -0.0004
  YYZ=              6.0711  XYZ=              0.0002
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -449.4017 YYYY=           -250.0211 ZZZZ=           -182.0733 XXXY=             -0.0009
 XXXZ=             -5.4195 YYYX=             -0.0005 YYYZ=             -0.0002 ZZZX=              7.5082
 ZZZY=             -0.0004 XXYY=           -129.6644 XXZZ=           -106.8615 YYZZ=            -70.3432
 XXYZ=             -0.0001 YYXZ=             -5.7809 ZZXY=              0.0003
 N-N= 4.222946891364D+02 E-N=-2.897817834428D+03  KE= 8.562633687568D+02
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.38475     432.53367     154.33877     144.27770
     2  S(33)              0.09725      33.40312      11.91906      11.14208
     3  O(17)              0.01305      -7.91142      -2.82299      -2.63897
     4  O(17)             -0.00128       0.77297       0.27581       0.25783
     5  O(17)             -0.00128       0.77297       0.27581       0.25783
     6  F(19)              0.05254     221.04625      78.87480      73.73309
     7  F(19)              0.05254     221.04743      78.87522      73.73348
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.447884     -0.480769      0.928653
     2   Atom        0.213549     -0.095590     -0.117959
     3   Atom        0.213041     -0.153707     -0.059334
     4   Atom       -0.021240     -0.013025      0.034264
     5   Atom       -0.021241     -0.013024      0.034265
     6   Atom       -0.336262     -0.348206      0.684467
     7   Atom       -0.336270     -0.348229      0.684499
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000005     -0.211318      0.000034
     2   Atom       -0.000008     -0.034924      0.000001
     3   Atom       -0.000022     -0.195337      0.000011
     4   Atom        0.003315      0.016325     -0.006535
     5   Atom       -0.003314      0.016325      0.006536
     6   Atom       -0.028032     -0.104360      0.133100
     7   Atom        0.028025     -0.104366     -0.133037
 --------------------------------------------------------


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

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

              Baa    -0.4808   -64.515   -23.020   -21.520 -0.0003  1.0000 -0.0001
     1 C(13)  Bbb    -0.4796   -64.357   -22.964   -21.467  0.9889  0.0003  0.1484
              Bcc     0.9604   128.871    45.985    42.987 -0.1484  0.0000  0.9889
 
              Baa    -0.1216    -4.985    -1.779    -1.663  0.1036  0.0000  0.9946
     2 S(33)  Bbb    -0.0956    -3.919    -1.398    -1.307  0.0000  1.0000 -0.0000
              Bcc     0.2172     8.905     3.177     2.970  0.9946 -0.0000 -0.1036
 
              Baa    -0.1613    11.669     4.164     3.893  0.4626  0.0001  0.8865
     3 O(17)  Bbb    -0.1537    11.122     3.969     3.710  0.0000  1.0000 -0.0001
              Bcc     0.3150   -22.792    -8.133    -7.602  0.8865 -0.0001 -0.4626
 
              Baa    -0.0274     1.984     0.708     0.662  0.9025 -0.3323 -0.2741
     4 O(17)  Bbb    -0.0119     0.858     0.306     0.286  0.3481  0.9374  0.0096
              Bcc     0.0393    -2.842    -1.014    -0.948  0.2537 -0.1041  0.9617
 
              Baa    -0.0274     1.984     0.708     0.662  0.9025  0.3322 -0.2741
     5 O(17)  Bbb    -0.0119     0.858     0.306     0.286 -0.3480  0.9374 -0.0097
              Bcc     0.0393    -2.842    -1.014    -0.948  0.2537  0.1041  0.9617
 
              Baa    -0.3733  -187.464   -66.892   -62.531  0.4863  0.8716 -0.0617
     6 F(19)  Bbb    -0.3390  -170.261   -60.753   -56.793  0.8679 -0.4736  0.1501
              Bcc     0.7123   357.725   127.645   119.324 -0.1016  0.1265  0.9867
 
              Baa    -0.3733  -187.467   -66.893   -62.532 -0.4863  0.8716  0.0616
     7 F(19)  Bbb    -0.3390  -170.266   -60.755   -56.795  0.8679  0.4736  0.1501
              Bcc     0.7123   357.733   127.648   119.327 -0.1016 -0.1265  0.9868
 

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

 1\1\GINC-NODE01\FOpt\UB3LYP\6-31+G(d)\C1F2O3S1(1-,2)\DELL\17-Dec-2025\
 0\\# opt freq ub3lyp/6-31+g(d) scrf=(smd,solvent=water) geom=connectiv
 ity\\"Sketch 9"\\-1,2\C,0.1377477749,0.3623519554,0.4015089046\S,-1.47
 96313904,-0.415697432,-0.0024287164\O,-2.2430643094,0.623006313,-0.754
 4013203\O,-1.093680898,-1.5963165004,-0.8182001653\O,-2.0444812495,-0.
 737218405,1.3339395158\F,0.8894738775,0.6677241453,-0.6629171735\F,0.0
 580665948,1.4190509237,1.2190352652\\Version=ES64L-G16RevA.03\State=2-
 A\HF=-861.7209971\S2=0.752628\S2-1=0.\S2A=0.750005\RMSD=5.810e-09\RMSF
 =1.450e-04\Dipole=1.7653723,0.9994931,0.3810411\Quadrupole=0.8761801,-
 0.6110815,-0.2650986,-0.4471521,0.9053709,-0.2605251\PG=C01 [X(C1F2O3S
 1)]\\@


 ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?":

 ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS
 LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS
 AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN.

                               -- BERTRAND RUSSELL
 Job cpu time:       0 days  0 hours  8 minutes 47.0 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 14.8 seconds.
 File lengths (MBytes):  RWF=     27 Int=      0 D2E=      0 Chk=      4 Scr=      1
 Normal termination of Gaussian 16 at Wed Dec 17 09:41:04 2025.
 Link1:  Proceeding to internal job step number  2.
 ---------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31+G(d) Freq
 ---------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=11,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "so3cf2.chk"
 ----------
 "Sketch 9"
 ----------
 Charge = -1 Multiplicity = 2
 Redundant internal coordinates found in file.  (old form).
 C,0,0.1377477749,0.3623519554,0.4015089046
 S,0,-1.4796313904,-0.415697432,-0.0024287164
 O,0,-2.2430643094,0.623006313,-0.7544013203
 O,0,-1.093680898,-1.5963165004,-0.8182001653
 O,0,-2.0444812495,-0.737218405,1.3339395158
 F,0,0.8894738775,0.6677241453,-0.6629171735
 F,0,0.0580665948,1.4190509237,1.2190352652
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8397         calculate D2E/DX2 analytically  !
 ! R2    R(1,6)                  1.3384         calculate D2E/DX2 analytically  !
 ! R3    R(1,7)                  1.3384         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.4924         calculate D2E/DX2 analytically  !
 ! R5    R(2,4)                  1.486          calculate D2E/DX2 analytically  !
 ! R6    R(2,5)                  1.486          calculate D2E/DX2 analytically  !
 ! A1    A(2,1,6)              114.5608         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,7)              114.5626         calculate D2E/DX2 analytically  !
 ! A3    A(6,1,7)              109.821          calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              105.4273         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,4)              103.1913         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,5)              103.1925         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,4)              114.1554         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,5)              114.159          calculate D2E/DX2 analytically  !
 ! A9    A(4,2,5)              114.8658         calculate D2E/DX2 analytically  !
 ! D1    D(6,1,2,3)            -64.1134         calculate D2E/DX2 analytically  !
 ! D2    D(6,1,2,4)             55.9326         calculate D2E/DX2 analytically  !
 ! D3    D(6,1,2,5)            175.8361         calculate D2E/DX2 analytically  !
 ! D4    D(7,1,2,3)             64.1139         calculate D2E/DX2 analytically  !
 ! D5    D(7,1,2,4)           -175.8401         calculate D2E/DX2 analytically  !
 ! D6    D(7,1,2,5)            -55.9366         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.137748    0.362352    0.401509
      2         16           0       -1.479631   -0.415697   -0.002429
      3          8           0       -2.243064    0.623006   -0.754401
      4          8           0       -1.093681   -1.596317   -0.818200
      5          8           0       -2.044481   -0.737218    1.333940
      6          9           0        0.889474    0.667724   -0.662917
      7          9           0        0.058067    1.419051    1.219035
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.839685   0.000000
     3  O    2.659386   1.492380   0.000000
     4  O    2.615433   1.486036   2.500109   0.000000
     5  O    2.615455   1.486039   2.500163   2.504751   0.000000
     6  F    1.338412   2.687509   3.134193   3.013784   3.816987
     7  F    1.338399   2.687525   3.134221   3.816974   3.013869
                    6          7
     6  F    0.000000
     7  F    2.190314   0.000000
 Stoichiometry    CF2O3S(1-,2)
 Framework group  C1[X(CF2O3S)]
 Deg. of freedom    15
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.067868   -0.000026   -0.391683
      2         16           0       -0.727112   -0.000010    0.011415
      3          8           0       -0.799245    0.000051    1.502051
      4          8           0       -1.216720    1.252369   -0.621145
      5          8           0       -1.216769   -1.252382   -0.621131
      6          9           0        1.727123    1.095158    0.004929
      7          9           0        1.727150   -1.095156    0.004989
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.4609876           2.0079342           1.7006836
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   137 symmetry adapted cartesian basis functions of A   symmetry.
 There are   137 symmetry adapted basis functions of A   symmetry.
   137 basis functions,   248 primitive gaussians,   137 cartesian basis functions
    33 alpha electrons       32 beta electrons
       nuclear repulsion energy       422.2896723978 Hartrees.
 NAtoms=    7 NActive=    7 NUniq=    7 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.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    7.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (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).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000      1.067868     -0.000026     -0.391683
    2   S      2    2.4900  1.000     -0.727112     -0.000010      0.011415
    3   O      3    1.5200  1.000     -0.799245      0.000051      1.502051
    4   O      4    1.5200  1.000     -1.216720      1.252369     -0.621145
    5   O      5    1.5200  1.000     -1.216769     -1.252382     -0.621131
    6   F      6    1.7300  1.000      1.727123      1.095158      0.004929
    7   F      7    1.7300  1.000      1.727150     -1.095156      0.004989
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      422.2946891364 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   137 RedAO= T EigKep=  4.75D-04  NBF=   137
 NBsUse=   137 1.00D-06 EigRej= -1.00D+00 NBFU=   137
 Initial guess from the checkpoint file:  "so3cf2.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000000   -0.000000   -0.000000 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Keep R1 and R2 ints in memory in canonical form, NReq=135567340.
 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.
 Inv3:  Mode=1 IEnd=     1642800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for    116.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.78D-15 for    668     94.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for    250.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.98D-15 for    420    248.
 Error on total polarization charges =  0.03488
 SCF Done:  E(UB3LYP) =  -861.720997058     A.U. after    1 cycles
            NFock=  1  Conv=0.37D-08     -V/T= 2.0064
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>=  0.00000000000    
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.15
 (included in total energy above)
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   137
 NBasis=   137 NAE=    33 NBE=    32 NFC=     0 NFV=     0
 NROrb=    137 NOA=    33 NOB=    32 NVA=   104 NVB=   105

 **** Warning!!: The largest alpha MO coefficient is  0.15564828D+02


 **** Warning!!: The largest beta MO coefficient is  0.14614508D+02

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     8 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=1111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 and R2 ints in memory in canonical form, NReq=135405729.
          There are    24 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     21 vectors produced by pass  0 Test12= 2.83D-14 4.17D-09 XBig12= 7.21D+01 3.21D+00.
 AX will form    21 AO Fock derivatives at one time.
     21 vectors produced by pass  1 Test12= 2.83D-14 4.17D-09 XBig12= 2.86D+01 1.02D+00.
     21 vectors produced by pass  2 Test12= 2.83D-14 4.17D-09 XBig12= 6.16D-01 1.57D-01.
     21 vectors produced by pass  3 Test12= 2.83D-14 4.17D-09 XBig12= 2.10D-02 3.98D-02.
     21 vectors produced by pass  4 Test12= 2.83D-14 4.17D-09 XBig12= 3.69D-04 3.47D-03.
     21 vectors produced by pass  5 Test12= 2.83D-14 4.17D-09 XBig12= 2.98D-06 2.56D-04.
     21 vectors produced by pass  6 Test12= 2.83D-14 4.17D-09 XBig12= 1.61D-08 2.30D-05.
     12 vectors produced by pass  7 Test12= 2.83D-14 4.17D-09 XBig12= 8.82D-11 1.27D-06.
      4 vectors produced by pass  8 Test12= 2.83D-14 4.17D-09 XBig12= 5.68D-13 1.07D-07.
      2 vectors produced by pass  9 Test12= 2.83D-14 4.17D-09 XBig12= 3.96D-15 1.15D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   165 with    24 vectors.
 Isotropic polarizability for W=    0.000000       63.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -89.13299 -24.77216 -24.77216 -19.15710 -19.15429
 Alpha  occ. eigenvalues --  -19.15429 -10.38723  -8.15366  -6.11846  -6.11807
 Alpha  occ. eigenvalues --   -6.11801  -1.31044  -1.25306  -1.13416  -1.00081
 Alpha  occ. eigenvalues --   -1.00065  -0.74389  -0.64073  -0.59566  -0.55484
 Alpha  occ. eigenvalues --   -0.55133  -0.48445  -0.48284  -0.47326  -0.47091
 Alpha  occ. eigenvalues --   -0.45101  -0.36119  -0.36060  -0.34921  -0.32629
 Alpha  occ. eigenvalues --   -0.32519  -0.28419  -0.25168
 Alpha virt. eigenvalues --    0.00831   0.02750   0.03371   0.04765   0.07389
 Alpha virt. eigenvalues --    0.07519   0.07739   0.08448   0.10011   0.11148
 Alpha virt. eigenvalues --    0.11849   0.15110   0.15397   0.15714   0.20471
 Alpha virt. eigenvalues --    0.21693   0.21849   0.22538   0.22735   0.24135
 Alpha virt. eigenvalues --    0.25405   0.25526   0.27350   0.28626   0.28991
 Alpha virt. eigenvalues --    0.29048   0.31678   0.31817   0.34198   0.34246
 Alpha virt. eigenvalues --    0.35055   0.36510   0.39834   0.40602   0.51170
 Alpha virt. eigenvalues --    0.59017   0.59284   0.63340   0.63709   0.72906
 Alpha virt. eigenvalues --    0.76645   0.81863   0.87394   0.94372   1.09246
 Alpha virt. eigenvalues --    1.09558   1.12596   1.21152   1.21336   1.22794
 Alpha virt. eigenvalues --    1.23756   1.24266   1.26542   1.29258   1.30033
 Alpha virt. eigenvalues --    1.30556   1.33846   1.35722   1.50763   1.51049
 Alpha virt. eigenvalues --    1.55050   1.56253   1.57261   1.60473   1.61029
 Alpha virt. eigenvalues --    1.62781   1.66350   1.75829   1.76858   1.77546
 Alpha virt. eigenvalues --    1.78437   1.78680   1.80952   1.81249   1.83359
 Alpha virt. eigenvalues --    1.84095   1.85300   1.87673   1.92538   1.94447
 Alpha virt. eigenvalues --    1.96001   1.99995   2.05794   2.08097   2.12237
 Alpha virt. eigenvalues --    2.15913   2.19651   2.31069   2.32327   2.41105
 Alpha virt. eigenvalues --    2.47173   2.71844   2.74428   2.85709   2.86056
 Alpha virt. eigenvalues --    3.15000   3.15253   3.97228   4.05206   4.08579
 Alpha virt. eigenvalues --    4.16209   4.35961   5.39014   5.42265
  Beta  occ. eigenvalues --  -89.13267 -24.76886 -24.76885 -19.15505 -19.15427
  Beta  occ. eigenvalues --  -19.15426 -10.37279  -8.15330  -6.11801  -6.11784
  Beta  occ. eigenvalues --   -6.11744  -1.30191  -1.24589  -1.13261  -1.00074
  Beta  occ. eigenvalues --   -0.99746  -0.72591  -0.63294  -0.58860  -0.55141
  Beta  occ. eigenvalues --   -0.52016  -0.48054  -0.47944  -0.46959  -0.45780
  Beta  occ. eigenvalues --   -0.44775  -0.36002  -0.35825  -0.32997  -0.32626
  Beta  occ. eigenvalues --   -0.32221  -0.28286
  Beta virt. eigenvalues --   -0.10590   0.00972   0.03064   0.03620   0.05107
  Beta virt. eigenvalues --    0.07701   0.07769   0.08119   0.09023   0.10290
  Beta virt. eigenvalues --    0.11251   0.13125   0.15606   0.15621   0.16840
  Beta virt. eigenvalues --    0.20529   0.21785   0.21874   0.23448   0.23686
  Beta virt. eigenvalues --    0.24137   0.25627   0.25705   0.27506   0.28697
  Beta virt. eigenvalues --    0.28996   0.29094   0.31711   0.31997   0.34304
  Beta virt. eigenvalues --    0.34521   0.35129   0.36492   0.39970   0.40628
  Beta virt. eigenvalues --    0.51833   0.59741   0.60290   0.63633   0.63984
  Beta virt. eigenvalues --    0.73663   0.78257   0.84149   0.88144   0.95061
  Beta virt. eigenvalues --    1.09367   1.09778   1.14037   1.21280   1.21523
  Beta virt. eigenvalues --    1.23070   1.23801   1.24325   1.26961   1.29778
  Beta virt. eigenvalues --    1.30474   1.31112   1.34596   1.36912   1.51092
  Beta virt. eigenvalues --    1.51499   1.55699   1.56681   1.58059   1.61157
  Beta virt. eigenvalues --    1.61387   1.62958   1.66749   1.75945   1.77646
  Beta virt. eigenvalues --    1.77907   1.78795   1.78940   1.81022   1.81689
  Beta virt. eigenvalues --    1.83606   1.84667   1.85501   1.88999   1.93093
  Beta virt. eigenvalues --    1.94685   1.96767   2.00186   2.07564   2.08352
  Beta virt. eigenvalues --    2.13286   2.17507   2.20974   2.31228   2.32803
  Beta virt. eigenvalues --    2.43999   2.50108   2.72933   2.74666   2.85914
  Beta virt. eigenvalues --    2.86116   3.16000   3.16162   3.97488   4.05364
  Beta virt. eigenvalues --    4.08585   4.16374   4.38992   5.39371   5.42637
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.024439  -0.074091  -0.060095  -0.132082  -0.132089   0.042714
     2  S   -0.074091  14.052866   0.138353   0.215592   0.215600  -0.007092
     3  O   -0.060095   0.138353   8.909857  -0.127813  -0.127810   0.002248
     4  O   -0.132082   0.215592  -0.127813   8.902304  -0.124540   0.008336
     5  O   -0.132089   0.215600  -0.127810  -0.124540   8.902278   0.009806
     6  F    0.042714  -0.007092   0.002248   0.008336   0.009806   9.237956
     7  F    0.042714  -0.007093   0.002249   0.009806   0.008337  -0.036870
               7
     1  C    0.042714
     2  S   -0.007093
     3  O    0.002249
     4  O    0.009806
     5  O    0.008337
     6  F   -0.036870
     7  F    9.237944
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    1.314140  -0.220305   0.023609   0.007490   0.007489  -0.130998
     2  S   -0.220305   0.272318  -0.098986   0.002618   0.002620   0.010040
     3  O    0.023609  -0.098986   0.122285   0.005471   0.005471   0.003142
     4  O    0.007490   0.002618   0.005471  -0.007304  -0.002542  -0.000017
     5  O    0.007489   0.002620   0.005471  -0.002542  -0.007305  -0.000115
     6  F   -0.130998   0.010040   0.003142  -0.000017  -0.000115   0.144520
     7  F   -0.130999   0.010040   0.003142  -0.000115  -0.000017   0.011371
               7
     1  C   -0.130999
     2  S    0.010040
     3  O    0.003142
     4  O   -0.000115
     5  O   -0.000017
     6  F    0.011371
     7  F    0.144523
 Mulliken charges and spin densities:
               1          2
     1  C    0.288490   0.870427
     2  S    1.465866  -0.021654
     3  O   -0.736989   0.064134
     4  O   -0.751603   0.005601
     5  O   -0.751581   0.005602
     6  F   -0.257097   0.037944
     7  F   -0.257086   0.037946
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.288490   0.870427
     2  S    1.465866  -0.021654
     3  O   -0.736989   0.064134
     4  O   -0.751603   0.005601
     5  O   -0.751581   0.005602
     6  F   -0.257097   0.037944
     7  F   -0.257086   0.037946
 APT charges:
               1
     1  C    1.058480
     2  S    2.973193
     3  O   -1.259058
     4  O   -1.218987
     5  O   -1.218984
     6  F   -0.667323
     7  F   -0.667321
 Sum of APT charges =  -1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.058480
     2  S    2.973193
     3  O   -1.259058
     4  O   -1.218987
     5  O   -1.218984
     6  F   -0.667323
     7  F   -0.667321
 Electronic spatial extent (au):  <R**2>=            729.5434
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              5.1904    Y=             -0.0003    Z=             -0.7653  Tot=              5.2465
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -55.4620   YY=            -56.5450   ZZ=            -54.5248
   XY=             -0.0001   XZ=             -1.4287   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.0486   YY=             -1.0344   ZZ=              0.9858
   XY=             -0.0001   XZ=             -1.4287   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             21.7830  YYY=             -0.0002  ZZZ=             -7.0883  XYY=             14.4042
  XXY=              0.0000  XXZ=              2.6077  XZZ=             14.1578  YZZ=             -0.0004
  YYZ=              6.0711  XYZ=              0.0002
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -449.4018 YYYY=           -250.0211 ZZZZ=           -182.0734 XXXY=             -0.0009
 XXXZ=             -5.4195 YYYX=             -0.0005 YYYZ=             -0.0002 ZZZX=              7.5082
 ZZZY=             -0.0004 XXYY=           -129.6644 XXZZ=           -106.8615 YYZZ=            -70.3433
 XXYZ=             -0.0001 YYXZ=             -5.7809 ZZXY=              0.0003
 N-N= 4.222946891364D+02 E-N=-2.897817825428D+03  KE= 8.562633657842D+02
  Exact polarizability:  64.118   0.000  65.006  -1.376   0.001  61.909
 Approx polarizability:  64.811   0.000  73.173  -0.774   0.001  68.019
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.38475     432.53389     154.33885     144.27777
     2  S(33)              0.09725      33.40312      11.91906      11.14208
     3  O(17)              0.01305      -7.91136      -2.82297      -2.63894
     4  O(17)             -0.00128       0.77300       0.27582       0.25784
     5  O(17)             -0.00128       0.77300       0.27582       0.25784
     6  F(19)              0.05254     221.04632      78.87482      73.73312
     7  F(19)              0.05254     221.04744      78.87522      73.73349
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.447884     -0.480769      0.928653
     2   Atom        0.213549     -0.095590     -0.117959
     3   Atom        0.213041     -0.153707     -0.059334
     4   Atom       -0.021240     -0.013025      0.034264
     5   Atom       -0.021241     -0.013024      0.034265
     6   Atom       -0.336262     -0.348206      0.684467
     7   Atom       -0.336270     -0.348229      0.684499
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000005     -0.211318      0.000034
     2   Atom       -0.000008     -0.034924      0.000001
     3   Atom       -0.000022     -0.195336      0.000011
     4   Atom        0.003315      0.016325     -0.006535
     5   Atom       -0.003314      0.016325      0.006536
     6   Atom       -0.028032     -0.104360      0.133099
     7   Atom        0.028025     -0.104366     -0.133037
 --------------------------------------------------------


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

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

              Baa    -0.4808   -64.515   -23.020   -21.520 -0.0003  1.0000 -0.0001
     1 C(13)  Bbb    -0.4796   -64.357   -22.964   -21.467  0.9889  0.0003  0.1484
              Bcc     0.9604   128.871    45.985    42.987 -0.1484  0.0000  0.9889
 
              Baa    -0.1216    -4.985    -1.779    -1.663  0.1036  0.0000  0.9946
     2 S(33)  Bbb    -0.0956    -3.919    -1.398    -1.307  0.0000  1.0000 -0.0000
              Bcc     0.2172     8.905     3.177     2.970  0.9946 -0.0000 -0.1036
 
              Baa    -0.1613    11.669     4.164     3.893  0.4626  0.0001  0.8865
     3 O(17)  Bbb    -0.1537    11.122     3.969     3.710  0.0000  1.0000 -0.0001
              Bcc     0.3150   -22.792    -8.133    -7.602  0.8865 -0.0001 -0.4626
 
              Baa    -0.0274     1.984     0.708     0.662  0.9025 -0.3323 -0.2741
     4 O(17)  Bbb    -0.0119     0.858     0.306     0.286  0.3481  0.9374  0.0096
              Bcc     0.0393    -2.842    -1.014    -0.948  0.2537 -0.1041  0.9617
 
              Baa    -0.0274     1.984     0.708     0.662  0.9025  0.3322 -0.2741
     5 O(17)  Bbb    -0.0119     0.858     0.306     0.286 -0.3480  0.9374 -0.0097
              Bcc     0.0393    -2.842    -1.014    -0.948  0.2537  0.1041  0.9617
 
              Baa    -0.3733  -187.464   -66.892   -62.531  0.4863  0.8716 -0.0617
     6 F(19)  Bbb    -0.3390  -170.261   -60.753   -56.793  0.8679 -0.4736  0.1501
              Bcc     0.7123   357.725   127.645   119.324 -0.1016  0.1265  0.9867
 
              Baa    -0.3733  -187.467   -66.893   -62.532 -0.4863  0.8716  0.0616
     7 F(19)  Bbb    -0.3390  -170.266   -60.755   -56.795  0.8679  0.4736  0.1501
              Bcc     0.7123   357.733   127.648   119.327 -0.1016 -0.1265  0.9868
 

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

 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---  -10.6996   -0.0030   -0.0022   -0.0019   12.5330   27.9620
 Low frequencies ---   61.2487  185.1512  190.5429
 Diagonal vibrational polarizability:
       33.8205082      31.8608043      22.4585650
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     61.0430               185.1298               190.5429
 Red. masses --     17.7735                17.2757                17.1156
 Frc consts  --      0.0390                 0.3488                 0.3661
 IR Inten    --      0.0005                 5.8117                 5.7270
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.13  -0.00    -0.00  -0.15   0.00     0.04  -0.00  -0.13
     2  16    -0.00  -0.03  -0.00    -0.00  -0.09   0.00     0.04  -0.00  -0.18
     3   8     0.00  -0.37   0.00    -0.00   0.03   0.00     0.78   0.00  -0.14
     4   8     0.13   0.16   0.28     0.51   0.05  -0.11    -0.23  -0.03  -0.02
     5   8    -0.13   0.16  -0.28    -0.51   0.05   0.11    -0.23   0.03  -0.02
     6   9    -0.04   0.09  -0.54    -0.43   0.07   0.12    -0.18  -0.00   0.27
     7   9     0.04   0.09   0.54     0.43   0.07  -0.12    -0.18   0.00   0.27
                      4                      5                      6
                      A                      A                      A
 Frequencies --    306.3203               359.7169               463.7422
 Red. masses --     17.7361                16.6404                16.6062
 Frc consts  --      0.9805                 1.2686                 2.1041
 IR Inten    --      0.2246                 2.7276                55.5592
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.26  -0.00   0.01     0.00   0.37  -0.00     0.12  -0.00  -0.34
     2  16    -0.18   0.00  -0.04     0.00  -0.09  -0.00    -0.05   0.00  -0.25
     3   8    -0.08   0.00  -0.03    -0.00  -0.38  -0.00    -0.18  -0.00  -0.28
     4   8    -0.44  -0.09  -0.02     0.32  -0.09  -0.26     0.06   0.39   0.42
     5   8    -0.44   0.09  -0.02    -0.32  -0.09   0.26     0.06  -0.39   0.42
     6   9     0.48  -0.11   0.06     0.37   0.20   0.03     0.02  -0.10   0.08
     7   9     0.48   0.11   0.06    -0.37   0.20  -0.03     0.02   0.10   0.08
                      7                      8                      9
                      A                      A                      A
 Frequencies --    501.4453               548.1526               590.4272
 Red. masses --     18.1422                18.5218                16.0053
 Frc consts  --      2.6877                 3.2790                 3.2874
 IR Inten    --     60.0752               151.6158                81.5531
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.15  -0.00     0.41   0.00   0.08    -0.12   0.00   0.70
     2  16    -0.00  -0.36  -0.00     0.35  -0.00  -0.09    -0.27   0.00  -0.12
     3   8     0.00   0.61  -0.00    -0.28   0.00  -0.14     0.24  -0.00  -0.10
     4   8     0.18  -0.13   0.39    -0.25  -0.13   0.16     0.06   0.22   0.03
     5   8    -0.18  -0.13  -0.39    -0.25   0.13   0.16     0.06  -0.22   0.03
     6   9     0.16   0.10   0.01    -0.10   0.43  -0.03     0.11   0.30  -0.10
     7   9    -0.16   0.10  -0.01    -0.10  -0.43  -0.03     0.11  -0.30  -0.10
                     10                     11                     12
                      A                      A                      A
 Frequencies --    677.5048               973.3571              1138.6726
 Red. masses --     16.0478                16.6386                20.3046
 Frc consts  --      4.3400                 9.2878                15.5111
 IR Inten    --     42.5822               243.2265               621.6847
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.48   0.00   0.59     0.18   0.00   0.15    -0.03  -0.00  -0.03
     2  16     0.31  -0.00  -0.14     0.21   0.00  -0.07     0.12  -0.00   0.51
     3   8    -0.04   0.00  -0.23    -0.03   0.00   0.56     0.04  -0.00  -0.66
     4   8    -0.11  -0.09   0.13    -0.20   0.44  -0.21    -0.13   0.31  -0.17
     5   8    -0.11   0.09   0.13    -0.20  -0.44  -0.21    -0.13  -0.31  -0.17
     6   9     0.00  -0.29  -0.08    -0.06  -0.09  -0.04     0.00   0.01   0.01
     7   9     0.00   0.29  -0.08    -0.06   0.09  -0.04     0.00  -0.01   0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --   1145.3823              1165.0007              1197.7550
 Red. masses --     14.4956                18.4042                13.9550
 Frc consts  --     11.2043                14.7170                11.7955
 IR Inten    --     33.0222               989.4749               151.0620
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.83   0.00     0.00   0.46   0.00     0.78  -0.00   0.36
     2  16    -0.00  -0.21   0.00    -0.00   0.44   0.00    -0.13  -0.00   0.04
     3   8     0.00   0.01  -0.00     0.00  -0.01  -0.00     0.04  -0.00  -0.14
     4   8    -0.06   0.19  -0.09     0.18  -0.44   0.21     0.05  -0.07   0.03
     5   8     0.06   0.19   0.09    -0.18  -0.44  -0.21     0.05   0.07   0.03
     6   9    -0.13  -0.24  -0.09    -0.09  -0.14  -0.05    -0.19  -0.23  -0.12
     7   9     0.13  -0.24   0.09     0.09  -0.14   0.05    -0.19   0.23  -0.12

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  8 and mass  15.99491
 Atom     4 has atomic number  8 and mass  15.99491
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  9 and mass  18.99840
 Atom     7 has atomic number  9 and mass  18.99840
 Molecular mass:   129.95362 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   521.45267 898.804951061.18576
           X            1.00000   0.00000  -0.00010
           Y           -0.00000   1.00000   0.00000
           Z            0.00010  -0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.16610     0.09637     0.08162
 Rotational constants (GHZ):           3.46099     2.00793     1.70068
 Zero-point vibrational energy      56847.7 (Joules/Mol)
                                   13.58693 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     87.83   266.36   274.15   440.73   517.55
          (Kelvin)            667.22   721.47   788.67   849.49   974.78
                             1400.44  1638.30  1647.95  1676.18  1723.30
 
 Zero-point correction=                           0.021652 (Hartree/Particle)
 Thermal correction to Energy=                    0.028293
 Thermal correction to Enthalpy=                  0.029237
 Thermal correction to Gibbs Free Energy=        -0.010703
 Sum of electronic and zero-point Energies=           -861.699345
 Sum of electronic and thermal Energies=              -861.692705
 Sum of electronic and thermal Enthalpies=            -861.691760
 Sum of electronic and thermal Free Energies=         -861.731700
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   17.754             21.845             84.060
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             40.499
 Rotational               0.889              2.981             27.700
 Vibrational             15.976             15.883             14.484
 Vibration     1          0.597              1.973              4.423
 Vibration     2          0.631              1.860              2.276
 Vibration     3          0.634              1.853              2.223
 Vibration     4          0.697              1.662              1.382
 Vibration     5          0.734              1.555              1.123
 Vibration     6          0.821              1.330              0.755
 Vibration     7          0.857              1.247              0.655
 Vibration     8          0.903              1.144              0.548
 Vibration     9          0.948              1.052              0.466
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.837507D+05          4.922988         11.335600
 Total V=0       0.762561D+15         14.882274         34.267703
 Vib (Bot)       0.284866D-08         -8.545360        -19.676418
 Vib (Bot)    1  0.338249D+01          0.529237          1.218612
 Vib (Bot)    2  0.108297D+01          0.034617          0.079710
 Vib (Bot)    3  0.105016D+01          0.021256          0.048943
 Vib (Bot)    4  0.618616D+00         -0.208579         -0.480271
 Vib (Bot)    5  0.509637D+00         -0.292739         -0.674057
 Vib (Bot)    6  0.365635D+00         -0.436952         -1.006120
 Vib (Bot)    7  0.327338D+00         -0.485004         -1.116763
 Vib (Bot)    8  0.286800D+00         -0.542420         -1.248969
 Vib (Bot)    9  0.255387D+00         -0.592801         -1.364974
 Vib (V=0)       0.259374D+02          1.413927          3.255686
 Vib (V=0)    1  0.391925D+01          0.593202          1.365899
 Vib (V=0)    2  0.169282D+01          0.228612          0.526398
 Vib (V=0)    3  0.166311D+01          0.220922          0.508692
 Vib (V=0)    4  0.129542D+01          0.112409          0.258831
 Vib (V=0)    5  0.121395D+01          0.084202          0.193882
 Vib (V=0)    6  0.111943D+01          0.048996          0.112816
 Vib (V=0)    7  0.109762D+01          0.040452          0.093144
 Vib (V=0)    8  0.107642D+01          0.031980          0.073636
 Vib (V=0)    9  0.106145D+01          0.025898          0.059633
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.582286D+08          7.765136         17.879887
 Rotational      0.252454D+06          5.402181         12.438983
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000054876    0.000025856    0.000007217
      2       16           0.000206231    0.000179594    0.000013761
      3        8          -0.000073092    0.000020114   -0.000032941
      4        8          -0.000085336    0.000032658    0.000067427
      5        8          -0.000008964   -0.000030064   -0.000112848
      6        9          -0.000193673    0.000016493    0.000360294
      7        9           0.000099957   -0.000244652   -0.000302910
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000360294 RMS     0.000144971
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000378982 RMS     0.000144995
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00265   0.05554   0.13159   0.14427   0.15269
     Eigenvalues ---    0.15298   0.17062   0.20882   0.25310   0.33202
     Eigenvalues ---    0.40487   0.47385   0.48685   0.49988   0.54649
 Angle between quadratic step and forces=  28.57 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00052041 RMS(Int)=  0.00000019
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.47650  -0.00012   0.00000  -0.00073  -0.00073   3.47578
    R2        2.52923  -0.00038   0.00000  -0.00081  -0.00081   2.52842
    R3        2.52921  -0.00037   0.00000  -0.00078  -0.00078   2.52842
    R4        2.82019   0.00005   0.00000   0.00007   0.00007   2.82026
    R5        2.80820  -0.00008   0.00000  -0.00006  -0.00006   2.80814
    R6        2.80821  -0.00008   0.00000  -0.00007  -0.00007   2.80814
    A1        1.99946   0.00007   0.00000   0.00017   0.00017   1.99964
    A2        1.99949   0.00007   0.00000   0.00014   0.00014   1.99963
    A3        1.91674  -0.00016   0.00000  -0.00076  -0.00076   1.91597
    A4        1.84005   0.00020   0.00000   0.00089   0.00089   1.84094
    A5        1.80103   0.00005   0.00000  -0.00000  -0.00000   1.80103
    A6        1.80105   0.00005   0.00000  -0.00002  -0.00002   1.80103
    A7        1.99239  -0.00005   0.00000  -0.00005  -0.00005   1.99234
    A8        1.99245  -0.00006   0.00000  -0.00011  -0.00011   1.99234
    A9        2.00479  -0.00012   0.00000  -0.00051  -0.00051   2.00428
    D1       -1.11899   0.00005   0.00000   0.00040   0.00040  -1.11859
    D2        0.97621   0.00010   0.00000   0.00072   0.00072   0.97693
    D3        3.06892   0.00001   0.00000   0.00015   0.00015   3.06907
    D4        1.11900  -0.00006   0.00000  -0.00042  -0.00042   1.11858
    D5       -3.06899  -0.00001   0.00000  -0.00009  -0.00009  -3.06908
    D6       -0.97628  -0.00010   0.00000  -0.00066  -0.00066  -0.97694
         Item               Value     Threshold  Converged?
 Maximum Force            0.000379     0.000450     YES
 RMS     Force            0.000145     0.000300     YES
 Maximum Displacement     0.001177     0.001800     YES
 RMS     Displacement     0.000520     0.001200     YES
 Predicted change in Energy=-6.413998D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8397         -DE/DX =   -0.0001              !
 ! R2    R(1,6)                  1.3384         -DE/DX =   -0.0004              !
 ! R3    R(1,7)                  1.3384         -DE/DX =   -0.0004              !
 ! R4    R(2,3)                  1.4924         -DE/DX =    0.0                 !
 ! R5    R(2,4)                  1.486          -DE/DX =   -0.0001              !
 ! R6    R(2,5)                  1.486          -DE/DX =   -0.0001              !
 ! A1    A(2,1,6)              114.5608         -DE/DX =    0.0001              !
 ! A2    A(2,1,7)              114.5626         -DE/DX =    0.0001              !
 ! A3    A(6,1,7)              109.821          -DE/DX =   -0.0002              !
 ! A4    A(1,2,3)              105.4273         -DE/DX =    0.0002              !
 ! A5    A(1,2,4)              103.1913         -DE/DX =    0.0001              !
 ! A6    A(1,2,5)              103.1925         -DE/DX =    0.0                 !
 ! A7    A(3,2,4)              114.1554         -DE/DX =   -0.0001              !
 ! A8    A(3,2,5)              114.159          -DE/DX =   -0.0001              !
 ! A9    A(4,2,5)              114.8658         -DE/DX =   -0.0001              !
 ! D1    D(6,1,2,3)            -64.1134         -DE/DX =    0.0001              !
 ! D2    D(6,1,2,4)             55.9326         -DE/DX =    0.0001              !
 ! D3    D(6,1,2,5)            175.8361         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,3)             64.1139         -DE/DX =   -0.0001              !
 ! D5    D(7,1,2,4)           -175.8401         -DE/DX =    0.0                 !
 ! D6    D(7,1,2,5)            -55.9366         -DE/DX =   -0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


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

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.206415D+01      0.524655D+01      0.175006D+02
   x          0.176537D+01      0.448713D+01      0.149675D+02
   y          0.999493D+00      0.254046D+01      0.847406D+01
   z          0.381041D+00      0.968509D+00      0.323060D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.636780D+02      0.943610D+01      0.104991D+02
   aniso      0.364771D+01      0.540535D+00      0.601426D+00
   xx         0.647861D+02      0.960030D+01      0.106818D+02
   yx         0.239300D+00      0.354606D-01      0.394552D-01
   yy         0.618683D+02      0.916794D+01      0.102007D+02
   zx        -0.192638D+00     -0.285460D-01     -0.317618D-01
   zy         0.135774D+01      0.201197D+00      0.223862D+00
   zz         0.643796D+02      0.954007D+01      0.106148D+02

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

 Dipole orientation:
     6         -0.78872482          0.09082095          0.69425496
    16         -0.79103269          0.34964492         -2.77259750
     8         -0.81376402          3.11643624         -3.31832440
     8          1.58636198         -0.94833020         -3.51370856
     8         -3.14677003         -0.98734752         -3.51352600
     9          1.27325670          1.03104361          1.81730015
     9         -2.86569696          0.99703300          1.81757802

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.206415D+01      0.524655D+01      0.175006D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.206415D+01      0.524655D+01      0.175006D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.636780D+02      0.943610D+01      0.104991D+02
   aniso      0.364771D+01      0.540535D+00      0.601426D+00
   xx         0.650061D+02      0.963291D+01      0.107181D+02
   yx         0.289884D-01      0.429563D-02      0.477954D-02
   yy         0.615597D+02      0.912220D+01      0.101498D+02
   zx         0.826349D-02      0.122452D-02      0.136247D-02
   zy        -0.998293D+00     -0.147932D+00     -0.164596D+00
   zz         0.644682D+02      0.955320D+01      0.106294D+02

 ----------------------------------------------------------------------
 1\1\GINC-NODE01\Freq\UB3LYP\6-31+G(d)\C1F2O3S1(1-,2)\DELL\17-Dec-2025\
 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31+G(d) Fr
 eq\\"Sketch 9"\\-1,2\C,0.1377477749,0.3623519554,0.4015089046\S,-1.479
 6313904,-0.415697432,-0.0024287164\O,-2.2430643094,0.623006313,-0.7544
 013203\O,-1.093680898,-1.5963165004,-0.8182001653\O,-2.0444812495,-0.7
 37218405,1.3339395158\F,0.8894738775,0.6677241453,-0.6629171735\F,0.05
 80665948,1.4190509237,1.2190352652\\Version=ES64L-G16RevA.03\State=2-A
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 LAW OF COMPENSATION:
      NO CALCULATION IS EVER A COMPLETE FAILURE; IT 
      CAN ALWAYS SERVE AS A BAD EXAMPLE.

                                           -- ANON
 Job cpu time:       0 days  0 hours  5 minutes 49.1 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  7.5 seconds.
 File lengths (MBytes):  RWF=     52 Int=      0 D2E=      0 Chk=      5 Scr=      1
 Normal termination of Gaussian 16 at Wed Dec 17 09:41:12 2025.
