 Entering Gaussian System, Link 0=g16
 Input=/home/dell/xyc/gaussian/zn-otf/znOTF.gjf
 Output=/home/dell/xyc/gaussian/zn-otf/znOTF.log
 Initial command:
 /home/dell/gs16/g16/l1.exe "/home/dell/gs16/g16/scratch/Gau-316811.inp" -scrdir="/home/dell/gs16/g16/scratch/"
 Entering Link 1 = /home/dell/gs16/g16/l1.exe PID=    316813.
  
 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
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 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 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
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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=znOTF.chk
 ---------------------------------------------------------------------
 # opt freq b3lyp/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=-5/1,2,3;
 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=-5/1,2,3;
 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 = 1
 C                    -0.99019  -0.01502   0.0007 
 S                     0.78973  -0.03176   0.00146 
 O                     1.27306  -0.6731    1.23224 
 O                     1.27305  -0.78366  -1.16506 
 O                     1.3612    1.53575  -0.07084 
 F                    -1.45215  -1.28217   0.05914 
 F                    -1.43418   0.57412  -1.12991 
 F                    -1.43417   0.67569   1.07229 
 Zn                    2.95949  -0.05649  -0.05865 
 
 Add virtual bond connecting atoms Zn9        and S2         Dist= 4.10D+00.
 Add virtual bond connecting atoms Zn9        and O3         Dist= 4.18D+00.
 Add virtual bond connecting atoms Zn9        and O4         Dist= 4.05D+00.
 Add virtual bond connecting atoms Zn9        and O5         Dist= 4.26D+00.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.78           estimate D2E/DX2                !
 ! R2    R(1,6)                  1.35           estimate D2E/DX2                !
 ! R3    R(1,7)                  1.35           estimate D2E/DX2                !
 ! R4    R(1,8)                  1.35           estimate D2E/DX2                !
 ! R5    R(2,3)                  1.4696         estimate D2E/DX2                !
 ! R6    R(2,4)                  1.4696         estimate D2E/DX2                !
 ! R7    R(2,5)                  1.67           estimate D2E/DX2                !
 ! R8    R(2,9)                  2.1707         estimate D2E/DX2                !
 ! R9    R(3,9)                  2.2115         estimate D2E/DX2                !
 ! R10   R(4,9)                  2.1441         estimate D2E/DX2                !
 ! R11   R(5,9)                  2.2561         estimate D2E/DX2                !
 ! A1    A(2,1,6)              109.4712         estimate D2E/DX2                !
 ! A2    A(2,1,7)              109.4712         estimate D2E/DX2                !
 ! A3    A(2,1,8)              109.4712         estimate D2E/DX2                !
 ! A4    A(6,1,7)              109.4712         estimate D2E/DX2                !
 ! A5    A(6,1,8)              109.4712         estimate D2E/DX2                !
 ! A6    A(7,1,8)              109.4712         estimate D2E/DX2                !
 ! A7    A(1,2,3)              109.4712         estimate D2E/DX2                !
 ! A8    A(1,2,4)              109.4712         estimate D2E/DX2                !
 ! A9    A(1,2,5)              109.4712         estimate D2E/DX2                !
 ! A10   A(3,2,4)              109.4712         estimate D2E/DX2                !
 ! A11   A(3,2,5)              109.4712         estimate D2E/DX2                !
 ! A12   A(4,2,5)              109.4712         estimate D2E/DX2                !
 ! A13   A(3,9,4)               66.8488         estimate D2E/DX2                !
 ! A14   A(3,9,5)               70.1046         estimate D2E/DX2                !
 ! A15   A(4,9,5)               71.2976         estimate D2E/DX2                !
 ! A16   L(1,2,9,3,-1)         181.3809         estimate D2E/DX2                !
 ! A17   L(1,2,9,3,-2)         179.1145         estimate D2E/DX2                !
 ! D1    D(6,1,2,3)            -60.0            estimate D2E/DX2                !
 ! D2    D(6,1,2,4)             60.0            estimate D2E/DX2                !
 ! D3    D(6,1,2,5)            180.0            estimate D2E/DX2                !
 ! D4    D(7,1,2,3)           -180.0            estimate D2E/DX2                !
 ! D5    D(7,1,2,4)            -60.0            estimate D2E/DX2                !
 ! D6    D(7,1,2,5)             60.0            estimate D2E/DX2                !
 ! D7    D(8,1,2,3)             60.0            estimate D2E/DX2                !
 ! D8    D(8,1,2,4)            180.0            estimate D2E/DX2                !
 ! D9    D(8,1,2,5)            -60.0            estimate D2E/DX2                !
 ! D10   D(4,3,9,2)             37.0967         estimate D2E/DX2                !
 ! D11   D(5,3,9,2)            -40.4218         estimate D2E/DX2                !
 ! D12   D(5,4,9,2)             39.2492         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=     50 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.990186   -0.015018    0.000697
      2         16           0        0.789735   -0.031763    0.001461
      3          8           0        1.273061   -0.673100    1.232236
      4          8           0        1.273050   -0.783663   -1.165063
      5          8           0        1.361204    1.535749   -0.070835
      6          9           0       -1.452153   -1.282169    0.059140
      7          9           0       -1.434179    0.574125   -1.129914
      8          9           0       -1.434168    0.675690    1.072286
      9         30           0        2.959486   -0.056494   -0.058649
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.780000   0.000000
     3  O    2.659333   1.469600   0.000000
     4  O    2.659333   1.469600   2.399847   0.000000
     5  O    2.817629   1.670000   2.566082   2.566082   0.000000
     6  F    1.350000   2.567664   3.028846   3.028846   3.984035
     7  F    1.350000   2.567664   3.803218   3.028846   3.140149
     8  F    1.350000   2.567664   3.028846   3.803218   3.140149
     9  Zn   3.950336   2.170725   2.211474   2.144060   2.256079
                    6          7          8          9
     6  F    0.000000
     7  F    2.204541   0.000000
     8  F    2.204541   2.204541   0.000000
     9  Zn   4.580252   4.566134   4.595575   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.843187   -0.004142   -0.010023
      2         16           0       -0.063419   -0.013696    0.017017
      3          8           0        0.404393   -0.695407    1.231985
      4          8           0        0.440702   -0.722685   -1.167432
      5          8           0        0.501897    1.557684    0.007707
      6          9           0       -2.300179   -1.274419   -0.002497
      7          9           0       -2.272927    0.622090   -1.126113
      8          9           0       -2.306281    0.647148    1.078033
      9         30           0        2.107079   -0.027537   -0.011167
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6133277           0.6956778           0.6873042
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       952.6120595739 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.843187     -0.004142     -0.010023
    2   S      2    2.4900  1.000     -0.063419     -0.013696      0.017017
    3   O      3    1.5200  1.000      0.404393     -0.695407      1.231985
    4   O      4    1.5200  1.000      0.440702     -0.722685     -1.167432
    5   O      5    1.5200  1.000      0.501897      1.557684      0.007707
    6   F      6    1.7300  1.000     -2.300179     -1.274419     -0.002497
    7   F      7    1.7300  1.000     -2.272927      0.622090     -1.126113
    8   F      8    1.7300  1.000     -2.306281      0.647148      1.078033
    9  Zn      9    1.3900  1.000      2.107079     -0.027537     -0.011167
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      952.6165183910 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  1.72D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2162403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for    219.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.89D-15 for    687    213.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.44D-15 for     66.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.64D-15 for    754    231.
 Error on total polarization charges =  0.02803
 SCF Done:  E(RB3LYP) =  -2740.47500431     A.U. after   14 cycles
            NFock= 14  Conv=0.76D-08     -V/T= 2.0036
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.80
 (included in total energy above)

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       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) (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) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 1-A.
 Alpha  occ. eigenvalues -- -347.34890 -89.18914 -42.30688 -37.29260 -37.29152
 Alpha  occ. eigenvalues --  -37.29137 -24.80501 -24.80353 -24.80340 -19.22923
 Alpha  occ. eigenvalues --  -19.22621 -19.21184 -10.52319  -8.21602  -6.18047
 Alpha  occ. eigenvalues --   -6.18002  -6.17924  -4.88662  -3.28148  -3.27481
 Alpha  occ. eigenvalues --   -3.27449  -1.37322  -1.28897  -1.28821  -1.20990
 Alpha  occ. eigenvalues --   -1.08124  -1.00855  -0.82956  -0.71059  -0.65353
 Alpha  occ. eigenvalues --   -0.65270  -0.63600  -0.55283  -0.54871  -0.54495
 Alpha  occ. eigenvalues --   -0.54057  -0.53495  -0.52461  -0.52438  -0.51716
 Alpha  occ. eigenvalues --   -0.51637  -0.50220  -0.48985  -0.48854  -0.46791
 Alpha  occ. eigenvalues --   -0.42223  -0.41011  -0.39889  -0.38248  -0.36038
 Alpha  occ. eigenvalues --   -0.33131
 Alpha virt. eigenvalues --   -0.08707  -0.04369  -0.01601   0.00120   0.00911
 Alpha virt. eigenvalues --    0.01665   0.03476   0.03725   0.03822   0.06219
 Alpha virt. eigenvalues --    0.06429   0.07508   0.10214   0.10286   0.10371
 Alpha virt. eigenvalues --    0.11941   0.12717   0.13095   0.13520   0.14251
 Alpha virt. eigenvalues --    0.14522   0.16659   0.17260   0.17652   0.18512
 Alpha virt. eigenvalues --    0.21671   0.21846   0.23227   0.24201   0.24632
 Alpha virt. eigenvalues --    0.27755   0.27844   0.29035   0.29210   0.30924
 Alpha virt. eigenvalues --    0.31218   0.31999   0.33075   0.33148   0.33449
 Alpha virt. eigenvalues --    0.33775   0.36797   0.37001   0.37930   0.39249
 Alpha virt. eigenvalues --    0.39914   0.40364   0.40817   0.41628   0.42384
 Alpha virt. eigenvalues --    0.44682   0.48023   0.49537   0.53332   0.53401
 Alpha virt. eigenvalues --    0.59238   0.62095   0.62736   0.63889   0.64227
 Alpha virt. eigenvalues --    0.66206   0.76884   0.83012   0.84642   0.84906
 Alpha virt. eigenvalues --    0.88948   0.95481   1.01361   1.08155   1.15453
 Alpha virt. eigenvalues --    1.16287   1.19480   1.23552   1.23929   1.26465
 Alpha virt. eigenvalues --    1.27166   1.29194   1.29825   1.31108   1.31402
 Alpha virt. eigenvalues --    1.39338   1.47739   1.49883   1.54447   1.55336
 Alpha virt. eigenvalues --    1.55895   1.56405   1.57785   1.57937   1.62619
 Alpha virt. eigenvalues --    1.62652   1.68231   1.71184   1.73561   1.74251
 Alpha virt. eigenvalues --    1.75889   1.76455   1.77259   1.77993   1.78424
 Alpha virt. eigenvalues --    1.79237   1.79792   1.85726   1.86057   1.89078
 Alpha virt. eigenvalues --    1.89539   1.90634   1.94674   1.96286   1.96852
 Alpha virt. eigenvalues --    1.97240   2.00990   2.05174   2.06264   2.14143
 Alpha virt. eigenvalues --    2.16434   2.18878   2.25669   2.26168   2.28337
 Alpha virt. eigenvalues --    2.29375   2.29744   2.30550   2.33937   2.37859
 Alpha virt. eigenvalues --    2.39404   2.43138   2.45137   2.46945   2.49438
 Alpha virt. eigenvalues --    2.54570   2.59739   2.60299   2.65615   2.69413
 Alpha virt. eigenvalues --    2.72788   2.72985   2.92321   2.95575   3.10696
 Alpha virt. eigenvalues --    3.13695   3.16636   3.91485   3.95142   3.96044
 Alpha virt. eigenvalues --    4.16350   4.19878   4.24825   4.43178   4.54450
 Alpha virt. eigenvalues --    5.52398   5.53451   6.47531  47.92222
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.015744  -0.001952  -0.058257  -0.048350  -0.047507   0.160922
     2  S   -0.001952  14.299714   0.001510  -0.034839   0.249150  -0.022071
     3  O   -0.058257   0.001510   8.842332  -0.077583  -0.078273   0.001648
     4  O   -0.048350  -0.034839  -0.077583   8.849002  -0.075304   0.002395
     5  O   -0.047507   0.249150  -0.078273  -0.075304   8.561272   0.010490
     6  F    0.160922  -0.022071   0.001648   0.002395   0.010490   9.180132
     7  F    0.160522  -0.028216   0.010988   0.001382  -0.005431  -0.042898
     8  F    0.178879  -0.040380   0.000662   0.010791  -0.005292  -0.042926
     9  Zn  -0.208694   0.039772  -0.069530  -0.063500   0.003190  -0.005385
               7          8          9
     1  C    0.160522   0.178879  -0.208694
     2  S   -0.028216  -0.040380   0.039772
     3  O    0.010988   0.000662  -0.069530
     4  O    0.001382   0.010791  -0.063500
     5  O   -0.005431  -0.005292   0.003190
     6  F   -0.042898  -0.042926  -0.005385
     7  F    9.181914  -0.040075  -0.000796
     8  F   -0.040075   9.178672  -0.003282
     9  Zn  -0.000796  -0.003282  29.227696
 Mulliken charges:
               1
     1  C    0.848694
     2  S    1.537311
     3  O   -0.573498
     4  O   -0.563994
     5  O   -0.612295
     6  F   -0.242308
     7  F   -0.237390
     8  F   -0.237049
     9  Zn   1.080529
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.848694
     2  S    1.537311
     3  O   -0.573498
     4  O   -0.563994
     5  O   -0.612295
     6  F   -0.242308
     7  F   -0.237390
     8  F   -0.237049
     9  Zn   1.080529
 Electronic spatial extent (au):  <R**2>=           1519.8934
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             13.6659    Y=             -1.5243    Z=             -0.2153  Tot=             13.7524
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -18.6152   YY=            -65.6642   ZZ=            -63.8035
   XY=             -1.3046   XZ=             -0.1995   YZ=              0.0294
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.7457   YY=            -16.3032   ZZ=            -14.4425
   XY=             -1.3046   XZ=             -0.1995   YZ=              0.0294
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            147.4870  YYY=             -9.9680  ZZZ=             -1.2882  XYY=             17.4657
  XXY=             -3.1796  XXZ=             -0.6982  XZZ=             18.4900  YZZ=              1.7334
  YYZ=             -0.2953  XYZ=             -0.0585
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -643.0436 YYYY=           -253.8604 ZZZZ=           -225.5943 XXXY=             -6.7209
 XXXZ=             -1.5296 YYYX=             -6.8408 YYYZ=             -0.0195 ZZZX=             -0.9403
 ZZZY=              0.3442 XXYY=           -185.7059 XXZZ=           -181.1682 YYZZ=            -79.6572
 XXYZ=             -0.0418 YYXZ=             -0.2183 ZZXY=              0.9368
 N-N= 9.526165183910D+02 E-N=-8.413192630756D+03  KE= 2.730705558026D+03
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.054274535    0.004074349   -0.000522346
      2       16          -0.003139755    0.094932986    0.003144191
      3        8          -0.003843129   -0.005034604    0.024551131
      4        8          -0.003790093   -0.009139630   -0.027856041
      5        8          -0.031276239   -0.086842577    0.003196766
      6        9           0.006197525    0.013802628   -0.000656358
      7        9           0.004892211   -0.006884021    0.012181208
      8        9           0.005142724   -0.008069301   -0.011627114
      9       30           0.080091291    0.003160169   -0.002411437
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.094932986 RMS     0.032856380

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.081192669 RMS     0.018485953
 Search for a local minimum.
 Step number   1 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00635   0.07727   0.08316   0.09052   0.09110
     Eigenvalues ---    0.09110   0.09399   0.11332   0.17013   0.17545
     Eigenvalues ---    0.18621   0.25000   0.25000   0.25000   0.27758
     Eigenvalues ---    0.36835   0.55021   0.55021   0.55021   0.79434
     Eigenvalues ---    0.82677
 RFO step:  Lambda=-4.13534671D-02 EMin= 6.34863138D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.783
 Iteration  1 RMS(Cart)=  0.04800226 RMS(Int)=  0.00092647
 Iteration  2 RMS(Cart)=  0.00059013 RMS(Int)=  0.00049978
 Iteration  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.00049978
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.36371   0.03805   0.00000   0.09336   0.09336   3.45707
    R2        2.55113  -0.01481   0.00000  -0.01959  -0.01959   2.53154
    R3        2.55113  -0.01490   0.00000  -0.01971  -0.01971   2.53142
    R4        2.55113  -0.01526   0.00000  -0.02019  -0.02019   2.53094
    R5        2.77714   0.01785   0.00000   0.01799   0.01775   2.79490
    R6        2.77714   0.02350   0.00000   0.02236   0.02204   2.79919
    R7        3.15584  -0.08119   0.00000  -0.15103  -0.15163   3.00422
    R8        4.10208   0.04366   0.00000   0.17192   0.17092   4.27299
    R9        4.17908   0.01592   0.00000   0.09020   0.09059   4.26967
   R10        4.05169   0.01620   0.00000   0.08335   0.08378   4.13547
   R11        4.26337  -0.00049   0.00000   0.01622   0.01719   4.28057
    A1        1.91063  -0.00329   0.00000  -0.01039  -0.01039   1.90024
    A2        1.91063   0.00075   0.00000   0.00269   0.00268   1.91331
    A3        1.91063   0.00083   0.00000   0.00310   0.00309   1.91372
    A4        1.91063   0.00059   0.00000  -0.00018  -0.00018   1.91045
    A5        1.91063   0.00070   0.00000   0.00053   0.00053   1.91116
    A6        1.91063   0.00042   0.00000   0.00425   0.00423   1.91486
    A7        1.91063   0.00673   0.00000   0.01973   0.01979   1.93042
    A8        1.91063   0.00546   0.00000   0.01281   0.01295   1.92358
    A9        1.91063   0.00587   0.00000   0.02298   0.02434   1.93497
   A10        1.91063  -0.00166   0.00000   0.00262   0.00199   1.91262
   A11        1.91063  -0.00781   0.00000  -0.02637  -0.02745   1.88319
   A12        1.91063  -0.00859   0.00000  -0.03177  -0.03278   1.87785
   A13        1.16673   0.00391   0.00000  -0.01706  -0.01720   1.14953
   A14        1.22356  -0.02206   0.00000  -0.06313  -0.06231   1.16124
   A15        1.24438  -0.02166   0.00000  -0.06510  -0.06422   1.18016
   A16        3.16569  -0.00266   0.00000   0.00061   0.00109   3.16679
   A17        3.12614  -0.00648   0.00000  -0.00966  -0.00875   3.11739
    D1       -1.04720  -0.00251   0.00000  -0.01056  -0.01061  -1.05781
    D2        1.04720   0.00292   0.00000   0.01257   0.01270   1.05990
    D3        3.14159  -0.00067   0.00000  -0.00442  -0.00449   3.13710
    D4        3.14159  -0.00168   0.00000  -0.00563  -0.00567   3.13592
    D5       -1.04720   0.00375   0.00000   0.01750   0.01763  -1.02956
    D6        1.04720   0.00017   0.00000   0.00051   0.00044   1.04764
    D7        1.04720  -0.00316   0.00000  -0.01438  -0.01443   1.03277
    D8        3.14159   0.00227   0.00000   0.00875   0.00887  -3.13272
    D9       -1.04720  -0.00131   0.00000  -0.00824  -0.00832  -1.05551
   D10        0.64746  -0.00480   0.00000  -0.02231  -0.02202   0.62544
   D11       -0.70549   0.01269   0.00000   0.02344   0.02353  -0.68196
   D12        0.68503  -0.01217   0.00000  -0.02073  -0.02094   0.66409
         Item               Value     Threshold  Converged?
 Maximum Force            0.081193     0.000450     NO 
 RMS     Force            0.018486     0.000300     NO 
 Maximum Displacement     0.176482     0.001800     NO 
 RMS     Displacement     0.048166     0.001200     NO 
 Predicted change in Energy=-2.159673D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.036275   -0.006187    0.000824
      2         16           0        0.793071   -0.020355    0.005055
      3          8           0        1.305856   -0.648292    1.242056
      4          8           0        1.301899   -0.758368   -1.174173
      5          8           0        1.370954    1.458865   -0.067776
      6          9           0       -1.479594   -1.269073    0.057395
      7          9           0       -1.479114    0.572321   -1.123306
      8          9           0       -1.483825    0.672864    1.064946
      9         30           0        3.052876   -0.058419   -0.063665
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.829405   0.000000
     3  O    2.727368   1.478995   0.000000
     4  O    2.722765   1.481265   2.418738   0.000000
     5  O    2.818835   1.589762   2.481937   2.478912   0.000000
     6  F    1.339632   2.593654   3.089907   3.084523   3.947523
     7  F    1.339569   2.605242   3.852388   3.083400   3.165911
     8  F    1.339316   2.605413   3.091786   3.849978   3.170271
     9  Zn   4.089993   2.261171   2.259411   2.188396   2.265178
                    6          7          8          9
     6  F    0.000000
     7  F    2.187416   0.000000
     8  F    2.187760   2.190566   0.000000
     9  Zn   4.692934   4.696766   4.731828   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.909233   -0.003135   -0.010792
      2         16           0       -0.080113   -0.003303    0.021501
      3          8           0        0.418874   -0.675616    1.240695
      4          8           0        0.452877   -0.690209   -1.177760
      5          8           0        0.486448    1.482067    0.016013
      6          9           0       -2.342808   -1.270662   -0.010925
      7          9           0       -2.339602    0.615873   -1.118067
      8          9           0       -2.378697    0.629877    1.072105
      9         30           0        2.180719   -0.021135   -0.013296
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6891967           0.6597459           0.6571101
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       941.3443974292 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.909233     -0.003135     -0.010792
    2   S      2    2.4900  1.000     -0.080113     -0.003303      0.021501
    3   O      3    1.5200  1.000      0.418874     -0.675616      1.240695
    4   O      4    1.5200  1.000      0.452877     -0.690209     -1.177760
    5   O      5    1.5200  1.000      0.486448      1.482067      0.016013
    6   F      6    1.7300  1.000     -2.342808     -1.270662     -0.010925
    7   F      7    1.7300  1.000     -2.339602      0.615873     -1.118067
    8   F      8    1.7300  1.000     -2.378697      0.629877      1.072105
    9  Zn      9    1.3900  1.000      2.180719     -0.021135     -0.013296
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      941.3488990466 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  1.86D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999995   -0.002366    0.000071   -0.001917 Ang=  -0.35 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2152227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    231.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for    634    370.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.44D-15 for    231.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.18D-15 for    730    127.
 Error on total polarization charges =  0.02815
 SCF Done:  E(RB3LYP) =  -2740.50177629     A.U. after   12 cycles
            NFock= 12  Conv=0.34D-08     -V/T= 2.0036
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.82
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.030014176    0.001130710   -0.000376958
      2       16          -0.002366756    0.068405738    0.000902205
      3        8          -0.009589069   -0.007584306    0.015930538
      4        8          -0.009113917   -0.009972782   -0.016684436
      5        8          -0.030378323   -0.052846486    0.002288251
      6        9           0.003964788    0.005869809   -0.000176603
      7        9           0.004369749   -0.002833063    0.006211528
      8        9           0.004470842   -0.003473915   -0.005843081
      9       30           0.068656861    0.001304294   -0.002251444
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.068656861 RMS     0.023629586

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.054915691 RMS     0.012101753
 Search for a local minimum.
 Step number   2 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.68D-02 DEPred=-2.16D-02 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 3.04D-01 DXNew= 5.0454D-01 9.1192D-01
 Trust test= 1.24D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.600 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.07680077 RMS(Int)=  0.02417248
 Iteration  2 RMS(Cart)=  0.02303251 RMS(Int)=  0.00325050
 Iteration  3 RMS(Cart)=  0.00028489 RMS(Int)=  0.00323429
 Iteration  4 RMS(Cart)=  0.00000037 RMS(Int)=  0.00323429
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.45707   0.01721   0.18672   0.00000   0.18672   3.64380
    R2        2.53154  -0.00672  -0.03919   0.00000  -0.03919   2.49235
    R3        2.53142  -0.00793  -0.03942   0.00000  -0.03942   2.49200
    R4        2.53094  -0.00798  -0.04038   0.00000  -0.04038   2.49056
    R5        2.79490   0.00976   0.03551   0.00000   0.03413   2.82902
    R6        2.79919   0.01276   0.04409   0.00000   0.04214   2.84132
    R7        3.00422  -0.05492  -0.30325   0.00000  -0.30557   2.69865
    R8        4.27299   0.02847   0.34184   0.00000   0.33459   4.60758
    R9        4.26967   0.01666   0.18118   0.00000   0.18356   4.45322
   R10        4.13547   0.01658   0.16757   0.00000   0.17015   4.30561
   R11        4.28057   0.00749   0.03439   0.00000   0.04073   4.32129
    A1        1.90024  -0.00263  -0.02079   0.00000  -0.02081   1.87943
    A2        1.91331  -0.00221   0.00536   0.00000   0.00528   1.91859
    A3        1.91372  -0.00229   0.00617   0.00000   0.00611   1.91983
    A4        1.91045   0.00246  -0.00037   0.00000  -0.00040   1.91004
    A5        1.91116   0.00241   0.00106   0.00000   0.00105   1.91221
    A6        1.91486   0.00223   0.00846   0.00000   0.00834   1.92320
    A7        1.93042   0.00217   0.03958   0.00000   0.03970   1.97013
    A8        1.92358   0.00216   0.02590   0.00000   0.02646   1.95005
    A9        1.93497   0.00061   0.04868   0.00000   0.05750   1.99247
   A10        1.91262  -0.00195   0.00397   0.00000   0.00041   1.91303
   A11        1.88319  -0.00129  -0.05489   0.00000  -0.06191   1.82127
   A12        1.87785  -0.00192  -0.06557   0.00000  -0.07209   1.80576
   A13        1.14953  -0.00079  -0.03440   0.00000  -0.03506   1.11447
   A14        1.16124  -0.01481  -0.12463   0.00000  -0.11976   1.04148
   A15        1.18016  -0.01474  -0.12843   0.00000  -0.12306   1.05710
   A16        3.16679  -0.00120   0.00219   0.00000   0.00518   3.17196
   A17        3.11739  -0.00241  -0.01749   0.00000  -0.01146   3.10593
    D1       -1.05781  -0.00008  -0.02122   0.00000  -0.02157  -1.07938
    D2        1.05990   0.00035   0.02540   0.00000   0.02628   1.08617
    D3        3.13710  -0.00027  -0.00899   0.00000  -0.00949   3.12761
    D4        3.13592  -0.00016  -0.01135   0.00000  -0.01169   3.12423
    D5       -1.02956   0.00027   0.03527   0.00000   0.03616  -0.99340
    D6        1.04764  -0.00035   0.00088   0.00000   0.00039   1.04803
    D7        1.03277  -0.00010  -0.02886   0.00000  -0.02926   1.00351
    D8       -3.13272   0.00032   0.01775   0.00000   0.01859  -3.11413
    D9       -1.05551  -0.00030  -0.01663   0.00000  -0.01718  -1.07269
   D10        0.62544  -0.00131  -0.04405   0.00000  -0.04184   0.58360
   D11       -0.68196   0.01016   0.04706   0.00000   0.04918  -0.63279
   D12        0.66409  -0.00970  -0.04188   0.00000  -0.04482   0.61927
         Item               Value     Threshold  Converged?
 Maximum Force            0.054916     0.000450     NO 
 RMS     Force            0.012102     0.000300     NO 
 Maximum Displacement     0.346171     0.001800     NO 
 RMS     Displacement     0.096536     0.001200     NO 
 Predicted change in Energy=-2.066702D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.128148    0.011229    0.000850
      2         16           0        0.800004    0.000425    0.012291
      3          8           0        1.371320   -0.598915    1.259512
      4          8           0        1.359847   -0.707733   -1.190118
      5          8           0        1.392210    1.297873   -0.060378
      6          9           0       -1.536127   -1.241837    0.054346
      7          9           0       -1.567894    0.568857   -1.110305
      8          9           0       -1.581424    0.668042    1.049717
      9         30           0        3.236062   -0.054585   -0.074559
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.928216   0.000000
     3  O    2.864235   1.497054   0.000000
     4  O    2.850515   1.503562   2.452072   0.000000
     5  O    2.830443   1.428062   2.310920   2.302133   0.000000
     6  F    1.318895   2.646222   3.212323   3.196972   3.877944
     7  F    1.318708   2.681469   3.952050   3.194953   3.224287
     8  F    1.317947   2.682008   3.219921   3.944705   3.235969
     9  Zn   4.365358   2.438227   2.356545   2.278433   2.286730
                    6          7          8          9
     6  F    0.000000
     7  F    2.153146   0.000000
     8  F    2.154172   2.162340   0.000000
     9  Zn   4.919347   4.953730   4.999436   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -2.040348    0.012616    0.001970
      2         16           0       -0.112655   -0.030520    0.014369
      3          8           0        0.445912   -1.268349   -0.615676
      4          8           0        0.475590    1.183305   -0.649933
      5          8           0        0.464115   -0.007002    1.320563
      6          9           0       -2.433182    0.003854   -1.257033
      7          9           0       -2.469051    1.113536    0.587786
      8          9           0       -2.518903   -1.047975    0.620934
      9         30           0        2.324995    0.017476   -0.008218
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.8514718           0.6019010           0.5962418
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       922.1623006439 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -2.040348      0.012616      0.001970
    2   S      2    2.4900  1.000     -0.112655     -0.030520      0.014369
    3   O      3    1.5200  1.000      0.445912     -1.268349     -0.615676
    4   O      4    1.5200  1.000      0.475590      1.183305     -0.649933
    5   O      5    1.5200  1.000      0.464115     -0.007002      1.320563
    6   F      6    1.7300  1.000     -2.433182      0.003854     -1.257033
    7   F      7    1.7300  1.000     -2.469051      1.113536      0.587786
    8   F      8    1.7300  1.000     -2.518903     -1.047975      0.620934
    9  Zn      9    1.3900  1.000      2.324995      0.017476     -0.008218
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      922.1668851431 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.12D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.710307   -0.703887    0.002015   -0.001839 Ang= -89.48 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2218800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    397.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.78D-15 for    615    374.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.78D-15 for    616.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.55D-15 for    641    112.
 Error on total polarization charges =  0.03036
 SCF Done:  E(RB3LYP) =  -2740.50968437     A.U. after   14 cycles
            NFock= 14  Conv=0.31D-08     -V/T= 2.0035
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.88
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.006833603   -0.003660336   -0.000121157
      2       16          -0.000521235   -0.054824982    0.002028220
      3        8          -0.020046537   -0.020740827    0.009277888
      4        8          -0.018270322   -0.022444122   -0.006054102
      5        8           0.008059000    0.102200016   -0.004142910
      6        9          -0.000332344   -0.012106199    0.000849807
      7        9           0.002623445    0.006113421   -0.007614914
      8        9           0.002282743    0.006823794    0.007498161
      9       30           0.019371647   -0.001360765   -0.001720993
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.102200016 RMS     0.024439841

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.081370078 RMS     0.016878636
 Search for a local minimum.
 Step number   3 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00635   0.07317   0.07804   0.08099   0.08312
     Eigenvalues ---    0.08967   0.09344   0.09403   0.16948   0.17760
     Eigenvalues ---    0.20545   0.24666   0.25000   0.25015   0.25983
     Eigenvalues ---    0.46902   0.54458   0.55021   0.55051   0.78983
     Eigenvalues ---    0.83373
 RFO step:  Lambda=-1.53434043D-02 EMin= 6.34864101D-03
 Quartic linear search produced a step of -0.37156.
 Iteration  1 RMS(Cart)=  0.05091404 RMS(Int)=  0.00159796
 Iteration  2 RMS(Cart)=  0.00132492 RMS(Int)=  0.00097159
 Iteration  3 RMS(Cart)=  0.00000121 RMS(Int)=  0.00097159
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00097159
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.64380  -0.01143  -0.06938   0.03961  -0.02977   3.61403
    R2        2.49235   0.01166   0.01456   0.00075   0.01531   2.50766
    R3        2.49200   0.00813   0.01465  -0.00396   0.01069   2.50269
    R4        2.49056   0.00856   0.01500  -0.00371   0.01130   2.50186
    R5        2.82902   0.00207  -0.01268   0.01485   0.00252   2.83154
    R6        2.84132   0.00112  -0.01566   0.01769   0.00283   2.84415
    R7        2.69865   0.08137   0.11354   0.01325   0.12797   2.82661
    R8        4.60758  -0.02027  -0.12432   0.11742  -0.00734   4.60024
    R9        4.45322   0.01846  -0.06820   0.20284   0.13466   4.58788
   R10        4.30561   0.01699  -0.06322   0.17070   0.10747   4.41308
   R11        4.32129   0.02484  -0.01513   0.16378   0.14762   4.46891
    A1        1.87943  -0.00256   0.00773  -0.01185  -0.00415   1.87528
    A2        1.91859  -0.00801  -0.00196  -0.02180  -0.02401   1.89458
    A3        1.91983  -0.00783  -0.00227  -0.02165  -0.02417   1.89565
    A4        1.91004   0.00633   0.00015   0.02117   0.02130   1.93134
    A5        1.91221   0.00599  -0.00039   0.01994   0.01951   1.93172
    A6        1.92320   0.00598  -0.00310   0.01397   0.01039   1.93358
    A7        1.97013  -0.01009  -0.01475  -0.03135  -0.04704   1.92308
    A8        1.95005  -0.00953  -0.00983  -0.03224  -0.04282   1.90723
    A9        1.99247  -0.01480  -0.02136  -0.02654  -0.04937   1.94309
   A10        1.91303   0.00161  -0.00015  -0.00888  -0.01223   1.90081
   A11        1.82127   0.01835   0.02300   0.05695   0.08059   1.90186
   A12        1.80576   0.01857   0.02679   0.05391   0.08122   1.88698
   A13        1.11447  -0.00364   0.01303  -0.05011  -0.03761   1.07686
   A14        1.04148   0.01964   0.04450  -0.01697   0.02514   1.06662
   A15        1.05710   0.01999   0.04573  -0.01394   0.02929   1.08639
   A16        3.17196   0.00245  -0.00192   0.00688   0.00449   3.17646
   A17        3.10593   0.00493   0.00426  -0.00265   0.00013   3.10606
    D1       -1.07938   0.00637   0.00801   0.02941   0.03683  -1.04254
    D2        1.08617  -0.00664  -0.00976  -0.03154  -0.04086   1.04531
    D3        3.12761   0.00054   0.00353  -0.00283   0.00083   3.12843
    D4        3.12423   0.00480   0.00434   0.02329   0.02717  -3.13178
    D5       -0.99340  -0.00821  -0.01344  -0.03766  -0.05052  -1.04392
    D6        1.04803  -0.00103  -0.00015  -0.00895  -0.00883   1.03920
    D7        1.00351   0.00762   0.01087   0.03406   0.04422   1.04773
    D8       -3.11413  -0.00540  -0.00691  -0.02689  -0.03347   3.13559
    D9       -1.07269   0.00178   0.00638   0.00182   0.00822  -1.06448
   D10        0.58360   0.01031   0.01555   0.03116   0.04498   0.62857
   D11       -0.63279  -0.00923  -0.01827   0.02050   0.00258  -0.63021
   D12        0.61927   0.00890   0.01665  -0.02319  -0.00652   0.61274
         Item               Value     Threshold  Converged?
 Maximum Force            0.081370     0.000450     NO 
 RMS     Force            0.016879     0.000300     NO 
 Maximum Displacement     0.178069     0.001800     NO 
 RMS     Displacement     0.051445     0.001200     NO 
 Predicted change in Energy=-1.488173D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.107187    0.005530    0.000492
      2         16           0        0.805231    0.002079    0.013183
      3          8           0        1.312785   -0.653201    1.261446
      4          8           0        1.308626   -0.765211   -1.179741
      5          8           0        1.352359    1.392103   -0.063212
      6          9           0       -1.507668   -1.258465    0.053907
      7          9           0       -1.520083    0.579531   -1.119321
      8          9           0       -1.535567    0.676780    1.058175
      9         30           0        3.237354   -0.035790   -0.083572
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.912463   0.000000
     3  O    2.807169   1.498387   0.000000
     4  O    2.796989   1.505061   2.443759   0.000000
     5  O    2.824183   1.495778   2.437120   2.429518   0.000000
     6  F    1.326998   2.634413   3.127211   3.113952   3.901152
     7  F    1.324364   2.650113   3.900362   3.132663   3.166475
     8  F    1.323926   2.650767   3.150124   3.895772   3.179514
     9  Zn   4.345551   2.434341   2.427804   2.335301   2.364847
                    6          7          8          9
     6  F    0.000000
     7  F    2.180561   0.000000
     8  F    2.180483   2.179721   0.000000
     9  Zn   4.901945   4.907607   4.959044   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -2.020730    0.016226   -0.000894
      2         16           0       -0.108921   -0.029869    0.018601
      3          8           0        0.380076   -1.380013   -0.409363
      4          8           0        0.422803    1.006199   -0.934836
      5          8           0        0.428761    0.272528    1.381248
      6          9           0       -2.412338   -0.244612   -1.241672
      7          9           0       -2.416880    1.224348    0.369845
      8          9           0       -2.474160   -0.904234    0.835727
      9         30           0        2.324814    0.017044   -0.008791
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.7260000           0.6065685           0.6060638
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       916.7175062150 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -2.020730      0.016226     -0.000894
    2   S      2    2.4900  1.000     -0.108921     -0.029869      0.018601
    3   O      3    1.5200  1.000      0.380076     -1.380013     -0.409363
    4   O      4    1.5200  1.000      0.422803      1.006199     -0.934836
    5   O      5    1.5200  1.000      0.428761      0.272528      1.381248
    6   F      6    1.7300  1.000     -2.412338     -0.244612     -1.241672
    7   F      7    1.7300  1.000     -2.416880      1.224348      0.369845
    8   F      8    1.7300  1.000     -2.474160     -0.904234      0.835727
    9  Zn      9    1.3900  1.000      2.324814      0.017044     -0.008791
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      916.7220595959 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.18D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.994947    0.100390   -0.001286    0.000826 Ang=  11.52 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2147148.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.78D-15 for     11.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.33D-15 for    619    375.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    381.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-15 for    640    113.
 Error on total polarization charges =  0.03050
 SCF Done:  E(RB3LYP) =  -2740.52514419     A.U. after   12 cycles
            NFock= 12  Conv=0.87D-08     -V/T= 2.0036
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.86
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.014259643   -0.001278629    0.000027197
      2       16           0.003310163   -0.005307684    0.001317291
      3        8          -0.011353455   -0.000537272    0.000737554
      4        8          -0.008798066   -0.000351153    0.000840859
      5        8          -0.009035252    0.006672029    0.000058894
      6        9          -0.002807647   -0.001291048   -0.000153649
      7        9          -0.002311859    0.001270530   -0.001881695
      8        9          -0.002435530    0.001523010    0.001913662
      9       30           0.019172002   -0.000699782   -0.002860112
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019172002 RMS     0.006049745

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009080627 RMS     0.003209878
 Search for a local minimum.
 Step number   4 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -1.55D-02 DEPred=-1.49D-02 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 3.25D-01 DXNew= 8.4853D-01 9.7516D-01
 Trust test= 1.04D+00 RLast= 3.25D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00635   0.06117   0.07909   0.08184   0.08973
     Eigenvalues ---    0.09314   0.09395   0.09572   0.17243   0.17602
     Eigenvalues ---    0.19631   0.24514   0.25000   0.25039   0.26117
     Eigenvalues ---    0.53639   0.54480   0.55021   0.55682   0.80564
     Eigenvalues ---    0.83211
 RFO step:  Lambda=-3.46218314D-03 EMin= 6.34825904D-03
 Quartic linear search produced a step of  0.22903.
 Iteration  1 RMS(Cart)=  0.02638417 RMS(Int)=  0.00068054
 Iteration  2 RMS(Cart)=  0.00048793 RMS(Int)=  0.00045156
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00045156
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.61403  -0.00670  -0.00682  -0.01223  -0.01905   3.59498
    R2        2.50766   0.00212   0.00351   0.00071   0.00422   2.51188
    R3        2.50269   0.00287   0.00245   0.00267   0.00512   2.50781
    R4        2.50186   0.00303   0.00259   0.00290   0.00549   2.50735
    R5        2.83154  -0.00499   0.00058  -0.00336  -0.00291   2.82863
    R6        2.84415  -0.00429   0.00065  -0.00177  -0.00109   2.84306
    R7        2.82661   0.00108   0.02931  -0.02482   0.00458   2.83119
    R8        4.60024  -0.00055  -0.00168   0.05321   0.05057   4.65080
    R9        4.58788   0.00908   0.03084   0.12151   0.15272   4.74060
   R10        4.41308   0.00578   0.02461   0.06411   0.08904   4.50212
   R11        4.46891   0.00833   0.03381   0.09867   0.13277   4.60168
    A1        1.87528   0.00343  -0.00095   0.01634   0.01532   1.89060
    A2        1.89458   0.00160  -0.00550   0.00837   0.00279   1.89737
    A3        1.89565   0.00195  -0.00554   0.01093   0.00529   1.90094
    A4        1.93134  -0.00232   0.00488  -0.01187  -0.00705   1.92430
    A5        1.93172  -0.00222   0.00447  -0.00947  -0.00509   1.92662
    A6        1.93358  -0.00209   0.00238  -0.01254  -0.01028   1.92330
    A7        1.92308  -0.00263  -0.01077  -0.01429  -0.02548   1.89760
    A8        1.90723  -0.00316  -0.00981  -0.02175  -0.03193   1.87530
    A9        1.94309  -0.00408  -0.01131  -0.02424  -0.03556   1.90754
   A10        1.90081   0.00278  -0.00280   0.02042   0.01575   1.91656
   A11        1.90186   0.00366   0.01846   0.02109   0.03853   1.94039
   A12        1.88698   0.00371   0.01860   0.02047   0.03808   1.92506
   A13        1.07686  -0.00276  -0.00861  -0.01741  -0.02600   1.05086
   A14        1.06662  -0.00155   0.00576  -0.02581  -0.02025   1.04637
   A15        1.08639  -0.00099   0.00671  -0.01891  -0.01275   1.07364
   A16        3.17646   0.00146   0.00103   0.01516   0.01642   3.19288
   A17        3.10606   0.00031   0.00003  -0.00732  -0.00738   3.09868
    D1       -1.04254  -0.00007   0.00844  -0.01008  -0.00194  -1.04448
    D2        1.04531  -0.00022  -0.00936  -0.00725  -0.01647   1.02884
    D3        3.12843  -0.00020   0.00019  -0.01094  -0.01064   3.11780
    D4       -3.13178  -0.00013   0.00622  -0.00982  -0.00386  -3.13564
    D5       -1.04392  -0.00028  -0.01157  -0.00699  -0.01840  -1.06232
    D6        1.03920  -0.00025  -0.00202  -0.01068  -0.01256   1.02664
    D7        1.04773   0.00032   0.01013  -0.00603   0.00381   1.05154
    D8        3.13559   0.00016  -0.00767  -0.00320  -0.01073   3.12486
    D9       -1.06448   0.00019   0.00188  -0.00689  -0.00489  -1.06936
   D10        0.62857   0.00017   0.01030  -0.00235   0.00785   0.63643
   D11       -0.63021  -0.00036   0.00059   0.00337   0.00443  -0.62578
   D12        0.61274  -0.00017  -0.00149  -0.01061  -0.01196   0.60078
         Item               Value     Threshold  Converged?
 Maximum Force            0.009081     0.000450     NO 
 RMS     Force            0.003210     0.000300     NO 
 Maximum Displacement     0.074421     0.001800     NO 
 RMS     Displacement     0.026542     0.001200     NO 
 Predicted change in Energy=-1.838468D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.086239    0.003390    0.000242
      2         16           0        0.816021    0.002093    0.021879
      3          8           0        1.281809   -0.662746    1.279487
      4          8           0        1.280178   -0.785255   -1.173157
      5          8           0        1.312977    1.413074   -0.060422
      6          9           0       -1.505510   -1.257227    0.043969
      7          9           0       -1.498871    0.586244   -1.118301
      8          9           0       -1.527956    0.674313    1.056288
      9         30           0        3.273441   -0.030528   -0.108629
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.902384   0.000000
     3  O    2.772698   1.496845   0.000000
     4  O    2.756584   1.504483   2.455702   0.000000
     5  O    2.783366   1.498202   2.470902   2.464124   0.000000
     6  F    1.329232   2.641189   3.106293   3.076396   3.883977
     7  F    1.327073   2.645746   3.878343   3.099537   3.115966
     8  F    1.326831   2.648794   3.119667   3.871224   3.140654
     9  Zn   4.361172   2.461099   2.508618   2.382421   2.435104
                    6          7          8          9
     6  F    0.000000
     7  F    2.179290   0.000000
     8  F    2.180857   2.176566   0.000000
     9  Zn   4.936238   4.916789   4.990716   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -2.008194    0.005263   -0.021533
      2         16           0       -0.107052    0.001875    0.047095
      3          8           0        0.332687   -0.921863    1.139745
      4          8           0        0.391298   -0.503678   -1.279379
      5          8           0        0.382069    1.397257    0.288508
      6          9           0       -2.419750   -1.234848   -0.265668
      7          9           0       -2.397600    0.818596   -0.995174
      8          9           0       -2.479946    0.427727    1.144424
      9         30           0        2.352974    0.002047   -0.025585
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6953325           0.6016558           0.6012202
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       911.6974395661 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -2.008194      0.005263     -0.021533
    2   S      2    2.4900  1.000     -0.107052      0.001875      0.047095
    3   O      3    1.5200  1.000      0.332687     -0.921863      1.139745
    4   O      4    1.5200  1.000      0.391298     -0.503678     -1.279379
    5   O      5    1.5200  1.000      0.382069      1.397257      0.288508
    6   F      6    1.7300  1.000     -2.419750     -1.234848     -0.265668
    7   F      7    1.7300  1.000     -2.397600      0.818596     -0.995174
    8   F      8    1.7300  1.000     -2.479946      0.427727      1.144424
    9  Zn      9    1.3900  1.000      2.352974      0.002047     -0.025585
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      911.7019428205 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.27D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.831363    0.555728    0.000714    0.000942 Ang=  67.52 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2182827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for    678.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.33D-15 for    621    361.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.33D-15 for    369.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.09D-15 for    364    277.
 Error on total polarization charges =  0.03042
 SCF Done:  E(RB3LYP) =  -2740.52801028     A.U. after   11 cycles
            NFock= 11  Conv=0.94D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.83
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.011706578   -0.000254826   -0.000250878
      2       16          -0.007066092   -0.004594263    0.003612749
      3        8          -0.006640600    0.003790585   -0.002777152
      4        8          -0.001825815    0.004678540    0.003634590
      5        8          -0.004498375   -0.003732186    0.000316732
      6        9          -0.001960626   -0.001209362    0.000502628
      7        9          -0.002314513    0.001049888   -0.002680433
      8        9          -0.002240021    0.001319155    0.002452024
      9       30           0.014839464   -0.001047531   -0.004810260
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014839464 RMS     0.004855528

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006859727 RMS     0.002698557
 Search for a local minimum.
 Step number   5 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4    5
 DE= -2.87D-03 DEPred=-1.84D-03 R= 1.56D+00
 TightC=F SS=  1.41D+00  RLast= 2.48D-01 DXNew= 1.4270D+00 7.4289D-01
 Trust test= 1.56D+00 RLast= 2.48D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00638   0.02541   0.07939   0.08564   0.09227
     Eigenvalues ---    0.09351   0.09396   0.09673   0.17373   0.17559
     Eigenvalues ---    0.21794   0.24643   0.25002   0.25374   0.26079
     Eigenvalues ---    0.53231   0.54901   0.55025   0.61696   0.82193
     Eigenvalues ---    0.85268
 RFO step:  Lambda=-5.21175514D-03 EMin= 6.38171890D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.04898485 RMS(Int)=  0.04817646
 Iteration  2 RMS(Cart)=  0.02944685 RMS(Int)=  0.00685361
 Iteration  3 RMS(Cart)=  0.00530099 RMS(Int)=  0.00208044
 Iteration  4 RMS(Cart)=  0.00002091 RMS(Int)=  0.00208027
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00208027
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.59498  -0.00518  -0.03809  -0.01401  -0.05210   3.54288
    R2        2.51188   0.00184   0.00844   0.00624   0.01469   2.52657
    R3        2.50781   0.00356   0.01024   0.01126   0.02149   2.52930
    R4        2.50735   0.00319   0.01098   0.00921   0.02019   2.52754
    R5        2.82863  -0.00686  -0.00583  -0.00964  -0.01700   2.81163
    R6        2.84306  -0.00475  -0.00218  -0.00350  -0.00622   2.83685
    R7        2.83119  -0.00479   0.00916  -0.00022   0.00766   2.83885
    R8        4.65080   0.00643   0.10113   0.12580   0.22483   4.87564
    R9        4.74060   0.00552   0.30543   0.16447   0.47149   5.21209
   R10        4.50212  -0.00057   0.17809  -0.00919   0.16993   4.67205
   R11        4.60168   0.00322   0.26553   0.10160   0.36846   4.97014
    A1        1.89060   0.00178   0.03064  -0.00216   0.02813   1.91874
    A2        1.89737   0.00139   0.00558  -0.00046   0.00501   1.90238
    A3        1.90094   0.00197   0.01058   0.00402   0.01435   1.91530
    A4        1.92430  -0.00167  -0.01409  -0.00007  -0.01437   1.90992
    A5        1.92662  -0.00191  -0.01019  -0.00404  -0.01470   1.91192
    A6        1.92330  -0.00141  -0.02056   0.00273  -0.01783   1.90547
    A7        1.89760   0.00109  -0.05096   0.02204  -0.02963   1.86797
    A8        1.87530  -0.00014  -0.06386  -0.00631  -0.07142   1.80387
    A9        1.90754   0.00001  -0.07111   0.00058  -0.07122   1.83632
   A10        1.91656   0.00105   0.03151   0.00497   0.03177   1.94833
   A11        1.94039  -0.00095   0.07706  -0.00746   0.06460   2.00499
   A12        1.92506  -0.00100   0.07616  -0.01325   0.05762   1.98268
   A13        1.05086  -0.00263  -0.05200  -0.02183  -0.07166   0.97920
   A14        1.04637  -0.00385  -0.04050  -0.03817  -0.07404   0.97233
   A15        1.07364  -0.00278  -0.02551  -0.01881  -0.04531   1.02833
   A16        3.19288   0.00203   0.03284   0.04626   0.08060   3.27347
   A17        3.09868  -0.00091  -0.01477  -0.02827  -0.04395   3.05472
    D1       -1.04448  -0.00069  -0.00387  -0.00688  -0.01186  -1.05634
    D2        1.02884   0.00107  -0.03295   0.00750  -0.02629   1.00254
    D3        3.11780  -0.00020  -0.02127  -0.01174  -0.03126   3.08654
    D4       -3.13564  -0.00051  -0.00771  -0.00528  -0.01409   3.13346
    D5       -1.06232   0.00125  -0.03679   0.00910  -0.02853  -1.09084
    D6        1.02664  -0.00003  -0.02511  -0.01014  -0.03349   0.99315
    D7        1.05154  -0.00080   0.00762  -0.01068  -0.00397   1.04758
    D8        3.12486   0.00096  -0.02145   0.00370  -0.01840   3.10646
    D9       -1.06936  -0.00031  -0.00977  -0.01554  -0.02337  -1.09273
   D10        0.63643  -0.00114   0.01571  -0.00681   0.01178   0.64821
   D11       -0.62578  -0.00045   0.00887  -0.00888   0.00227  -0.62350
   D12        0.60078  -0.00064  -0.02392  -0.01201  -0.03123   0.56955
         Item               Value     Threshold  Converged?
 Maximum Force            0.006860     0.000450     NO 
 RMS     Force            0.002699     0.000300     NO 
 Maximum Displacement     0.233536     0.001800     NO 
 RMS     Displacement     0.074904     0.001200     NO 
 Predicted change in Energy=-8.450666D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.046672   -0.000647   -0.003359
      2         16           0        0.826728    0.001238    0.069383
      3          8           0        1.214034   -0.667710    1.340681
      4          8           0        1.221024   -0.814455   -1.127595
      5          8           0        1.223669    1.446649   -0.030594
      6          9           0       -1.502130   -1.257612    0.009857
      7          9           0       -1.439533    0.603448   -1.131265
      8          9           0       -1.540162    0.665157    1.046459
      9         30           0        3.388891   -0.032711   -0.232211
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.874812   0.000000
     3  O    2.713338   1.487849   0.000000
     4  O    2.658690   1.501194   2.472644   0.000000
     5  O    2.692556   1.502255   2.520119   2.513168   0.000000
     6  F    1.337003   2.647985   3.081659   2.984251   3.839876
     7  F    1.338448   2.634416   3.842886   3.014801   3.002517
     8  F    1.337515   2.645304   3.073873   3.813124   3.067496
     9  Zn   4.441579   2.580076   2.758118   2.472344   2.630084
                    6          7          8          9
     6  F    0.000000
     7  F    2.183946   0.000000
     8  F    2.184727   2.180921   0.000000
     9  Zn   5.047878   4.952441   5.139804   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.993543    0.005626   -0.054556
      2         16           0       -0.126274   -0.011047    0.112623
      3          8           0        0.201676   -0.918878    1.244871
      4          8           0        0.334361   -0.574995   -1.200146
      5          8           0        0.263752    1.424736    0.320414
      6          9           0       -2.439124   -1.228153   -0.313060
      7          9           0       -2.333762    0.821560   -1.059516
      8          9           0       -2.544630    0.451941    1.079487
      9         30           0        2.448032    0.009598   -0.058598
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6310021           0.5810163           0.5802317
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       896.9422355353 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.993543      0.005626     -0.054556
    2   S      2    2.4900  1.000     -0.126274     -0.011047      0.112623
    3   O      3    1.5200  1.000      0.201676     -0.918878      1.244871
    4   O      4    1.5200  1.000      0.334361     -0.574995     -1.200146
    5   O      5    1.5200  1.000      0.263752      1.424736      0.320414
    6   F      6    1.7300  1.000     -2.439124     -1.228153     -0.313060
    7   F      7    1.7300  1.000     -2.333762      0.821560     -1.059516
    8   F      8    1.7300  1.000     -2.544630      0.451941      1.079487
    9  Zn      9    1.3900  1.000      2.448032      0.009598     -0.058598
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      896.9466443236 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.56D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999928    0.010547    0.005690    0.000800 Ang=   1.38 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2187948.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.22D-15 for    585.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.44D-15 for    620    546.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for     36.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.86D-15 for    796    225.
 Error on total polarization charges =  0.03044
 SCF Done:  E(RB3LYP) =  -2740.53155969     A.U. after   12 cycles
            NFock= 12  Conv=0.62D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.77
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000404571    0.001909592    0.000152828
      2       16          -0.027937012    0.002307303    0.006051004
      3        8           0.000405522    0.006832823   -0.003220971
      4        8           0.012164453    0.009077270    0.004451516
      5        8           0.003917692   -0.017890128    0.000702298
      6        9          -0.000050062    0.001407025    0.000387201
      7        9          -0.001010565   -0.001168708    0.000659369
      8        9          -0.000606048   -0.000862051   -0.000251971
      9       30           0.012711449   -0.001613126   -0.008931273
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027937012 RMS     0.007980622

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.021680363 RMS     0.005527783
 Search for a local minimum.
 Step number   6 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -3.55D-03 DEPred=-8.45D-05 R= 4.20D+01
 TightC=F SS=  1.41D+00  RLast= 7.00D-01 DXNew= 1.4270D+00 2.1001D+00
 Trust test= 4.20D+01 RLast= 7.00D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00585   0.00774   0.07939   0.09000   0.09036
     Eigenvalues ---    0.09179   0.09737   0.10065   0.17510   0.17698
     Eigenvalues ---    0.23143   0.24990   0.25002   0.26000   0.31780
     Eigenvalues ---    0.54154   0.54949   0.55028   0.65924   0.82235
     Eigenvalues ---    0.85572
 RFO step:  Lambda=-5.00834617D-03 EMin= 5.84575584D-03
 Quartic linear search produced a step of  0.32531.
 Iteration  1 RMS(Cart)=  0.04390956 RMS(Int)=  0.02950279
 Iteration  2 RMS(Cart)=  0.02092561 RMS(Int)=  0.00116563
 Iteration  3 RMS(Cart)=  0.00026417 RMS(Int)=  0.00112150
 Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00112150
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.54288   0.00127  -0.01695  -0.00413  -0.02108   3.52180
    R2        2.52657  -0.00125   0.00478   0.00268   0.00746   2.53403
    R3        2.52930  -0.00057   0.00699   0.00348   0.01047   2.53977
    R4        2.52754  -0.00066   0.00657   0.00354   0.01011   2.53764
    R5        2.81163  -0.00551  -0.00553  -0.00689  -0.01336   2.79826
    R6        2.83685  -0.00168  -0.00202   0.00060  -0.00176   2.83509
    R7        2.83885  -0.01312   0.00249   0.00113   0.00250   2.84135
    R8        4.87564   0.02168   0.07314   0.16911   0.24165   5.11729
    R9        5.21209   0.00219   0.15338   0.22408   0.37821   5.59030
   R10        4.67205  -0.01071   0.05528   0.00525   0.06087   4.73292
   R11        4.97014  -0.00406   0.11986   0.13656   0.25720   5.22734
    A1        1.91874  -0.00007   0.00915   0.00598   0.01499   1.93372
    A2        1.90238   0.00149   0.00163   0.00157   0.00316   1.90554
    A3        1.91530   0.00193   0.00467   0.00648   0.01103   1.92633
    A4        1.90992  -0.00123  -0.00468  -0.00611  -0.01085   1.89907
    A5        1.91192  -0.00121  -0.00478  -0.00370  -0.00870   1.90322
    A6        1.90547  -0.00091  -0.00580  -0.00431  -0.01012   1.89535
    A7        1.86797   0.00696  -0.00964   0.01488   0.00544   1.87341
    A8        1.80387   0.00756  -0.02323   0.00315  -0.02028   1.78360
    A9        1.83632   0.00789  -0.02317   0.00140  -0.02132   1.81500
   A10        1.94833  -0.00260   0.01033  -0.00368   0.00568   1.95401
   A11        2.00499  -0.00771   0.02101  -0.00403   0.01492   2.01991
   A12        1.98268  -0.00822   0.01875  -0.00849   0.00845   1.99113
   A13        0.97920  -0.00167  -0.02331  -0.03191  -0.05430   0.92490
   A14        0.97233  -0.00597  -0.02408  -0.04067  -0.06014   0.91219
   A15        1.02833  -0.00435  -0.01474  -0.02093  -0.03568   0.99265
   A16        3.27347   0.00154   0.02622   0.04709   0.07403   3.34750
   A17        3.05472  -0.00204  -0.01430  -0.02693  -0.04139   3.01334
    D1       -1.05634  -0.00164  -0.00386  -0.01368  -0.01807  -1.07441
    D2        1.00254   0.00199  -0.00855  -0.00994  -0.01891   0.98363
    D3        3.08654  -0.00049  -0.01017  -0.01745  -0.02678   3.05975
    D4        3.13346  -0.00101  -0.00458  -0.01079  -0.01589   3.11757
    D5       -1.09084   0.00262  -0.00928  -0.00705  -0.01673  -1.10757
    D6        0.99315   0.00014  -0.01090  -0.01456  -0.02460   0.96855
    D7        1.04758  -0.00196  -0.00129  -0.01037  -0.01210   1.03548
    D8        3.10646   0.00167  -0.00599  -0.00663  -0.01294   3.09352
    D9       -1.09273  -0.00081  -0.00760  -0.01414  -0.02081  -1.11354
   D10        0.64821  -0.00240   0.00383   0.00209   0.00801   0.65622
   D11       -0.62350  -0.00050   0.00074  -0.00676  -0.00520  -0.62870
   D12        0.56955  -0.00194  -0.01016  -0.01738  -0.02501   0.54454
         Item               Value     Threshold  Converged?
 Maximum Force            0.021680     0.000450     NO 
 RMS     Force            0.005528     0.000300     NO 
 Maximum Displacement     0.237073     0.001800     NO 
 RMS     Displacement     0.060261     0.001200     NO 
 Predicted change in Energy=-2.589749D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.040410   -0.002533   -0.006298
      2         16           0        0.819304    0.001451    0.114794
      3          8           0        1.179832   -0.656764    1.391302
      4          8           0        1.215977   -0.823942   -1.073554
      5          8           0        1.187785    1.454878    0.002895
      6          9           0       -1.513698   -1.257073   -0.022994
      7          9           0       -1.410315    0.615286   -1.141103
      8          9           0       -1.577980    0.654829    1.033978
      9         30           0        3.485355   -0.042776   -0.357664
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.863657   0.000000
     3  O    2.703845   1.480777   0.000000
     4  O    2.627742   1.500264   2.470783   0.000000
     5  O    2.662515   1.503578   2.527205   2.520428   0.000000
     6  F    1.340952   2.654387   3.100920   2.956755   3.827971
     7  F    1.343991   2.631591   3.839277   2.995555   2.960367
     8  F    1.342863   2.649297   3.074652   3.799296   3.058213
     9  Zn   4.539562   2.707951   2.958260   2.504555   2.766188
                    6          7          8          9
     6  F    0.000000
     7  F    2.183251   0.000000
     8  F    2.185564   2.181892   0.000000
     9  Zn   5.155294   5.001441   5.297234   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -2.006373    0.082440   -0.032394
      2         16           0       -0.161661   -0.166849    0.057645
      3          8           0        0.106285   -1.591797   -0.243070
      4          8           0        0.333982    0.738968   -1.030761
      5          8           0        0.199167    0.286588    1.445069
      6          9           0       -2.463858   -0.188594   -1.263410
      7          9           0       -2.294166    1.361117    0.265048
      8          9           0       -2.629326   -0.713525    0.851716
      9         30           0        2.533183    0.085796   -0.025934
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.5982931           0.5580881           0.5577074
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       884.6205784029 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -2.006373      0.082440     -0.032394
    2   S      2    2.4900  1.000     -0.161661     -0.166849      0.057645
    3   O      3    1.5200  1.000      0.106285     -1.591797     -0.243070
    4   O      4    1.5200  1.000      0.333982      0.738968     -1.030761
    5   O      5    1.5200  1.000      0.199167      0.286588      1.445069
    6   F      6    1.7300  1.000     -2.463858     -0.188594     -1.263410
    7   F      7    1.7300  1.000     -2.294166      1.361117      0.265048
    8   F      8    1.7300  1.000     -2.629326     -0.713525      0.851716
    9  Zn      9    1.3900  1.000      2.533183      0.085796     -0.025934
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      884.6249620507 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.79D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.848878   -0.528554    0.004801    0.003637 Ang= -63.82 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2270700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    121.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.78D-15 for    651    377.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.55D-15 for    563.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-15 for    738    132.
 Error on total polarization charges =  0.03088
 SCF Done:  E(RB3LYP) =  -2740.53676149     A.U. after   12 cycles
            NFock= 12  Conv=0.56D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.75
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.008078895    0.002411070   -0.000250497
      2       16          -0.028877558    0.010551609    0.004124450
      3        8          -0.000475939    0.005330397    0.000566529
      4        8           0.017182978    0.009160977    0.001793189
      5        8           0.003951558   -0.020520320    0.001149784
      6        9           0.001750902    0.002467337    0.000919079
      7        9           0.000489407   -0.001912429    0.002332613
      8        9           0.001504293   -0.002102210   -0.001584207
      9       30           0.012553254   -0.005386431   -0.009050939
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028877558 RMS     0.008985226

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.023434742 RMS     0.006404872
 Search for a local minimum.
 Step number   7 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7
 DE= -5.20D-03 DEPred=-2.59D-03 R= 2.01D+00
 TightC=F SS=  1.41D+00  RLast= 5.41D-01 DXNew= 2.4000D+00 1.6242D+00
 Trust test= 2.01D+00 RLast= 5.41D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00008   0.00643   0.08511   0.08861   0.09054
     Eigenvalues ---    0.09111   0.09758   0.10462   0.17798   0.19212
     Eigenvalues ---    0.21411   0.24925   0.25017   0.26118   0.45720
     Eigenvalues ---    0.54724   0.55024   0.56849   0.75519   0.82614
     Eigenvalues ---    1.42952
 RFO step:  Lambda=-5.34379031D-03 EMin= 8.39523513D-05
 Quartic linear search produced a step of  0.80716.
 Iteration  1 RMS(Cart)=  0.05451540 RMS(Int)=  0.03391711
 Iteration  2 RMS(Cart)=  0.02520938 RMS(Int)=  0.00128276
 Iteration  3 RMS(Cart)=  0.00038279 RMS(Int)=  0.00120663
 Iteration  4 RMS(Cart)=  0.00000029 RMS(Int)=  0.00120663
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.52180   0.00424  -0.01702  -0.00338  -0.02040   3.50140
    R2        2.53403  -0.00263   0.00602   0.00112   0.00714   2.54117
    R3        2.53977  -0.00314   0.00845   0.00172   0.01018   2.54995
    R4        2.53764  -0.00302   0.00816   0.00189   0.01005   2.54769
    R5        2.79826  -0.00243  -0.01079  -0.01060  -0.02194   2.77632
    R6        2.83509   0.00148  -0.00142  -0.00315  -0.00421   2.83088
    R7        2.84135  -0.01632   0.00202  -0.00204  -0.00121   2.84014
    R8        5.11729   0.02343   0.19505   0.12274   0.31587   5.43316
    R9        5.59030   0.00223   0.30528   0.08037   0.38640   5.97670
   R10        4.73292  -0.01379   0.04913  -0.07589  -0.02625   4.70667
   R11        5.22734  -0.00217   0.20760   0.00825   0.21721   5.44454
    A1        1.93372  -0.00289   0.01210   0.00210   0.01403   1.94776
    A2        1.90554   0.00191   0.00255   0.00362   0.00612   1.91166
    A3        1.92633  -0.00009   0.00890   0.00868   0.01740   1.94373
    A4        1.89907   0.00038  -0.00876  -0.00777  -0.01655   1.88252
    A5        1.90322   0.00029  -0.00702  -0.00489  -0.01218   1.89104
    A6        1.89535   0.00047  -0.00817  -0.00206  -0.01030   1.88505
    A7        1.87341   0.00268   0.00439   0.04258   0.04729   1.92070
    A8        1.78360   0.01012  -0.01637   0.03658   0.02012   1.80371
    A9        1.81500   0.01226  -0.01721   0.03063   0.01502   1.83002
   A10        1.95401  -0.00188   0.00458  -0.01013  -0.00709   1.94692
   A11        2.01991  -0.00810   0.01204  -0.03736  -0.02735   1.99256
   A12        1.99113  -0.01002   0.00682  -0.04009  -0.03490   1.95624
   A13        0.92490  -0.00022  -0.04383  -0.01156  -0.05722   0.86768
   A14        0.91219  -0.00586  -0.04854  -0.02275  -0.06591   0.84628
   A15        0.99265  -0.00489  -0.02880  -0.00941  -0.03924   0.95341
   A16        3.34750  -0.00402   0.05975   0.03407   0.09406   3.44155
   A17        3.01334  -0.00381  -0.03341  -0.01077  -0.04312   2.97022
    D1       -1.07441  -0.00121  -0.01459   0.01410  -0.00076  -1.07517
    D2        0.98363   0.00250  -0.01526   0.03727   0.02228   1.00591
    D3        3.05975   0.00029  -0.02162   0.01975  -0.00205   3.05771
    D4        3.11757  -0.00111  -0.01282   0.02010   0.00707   3.12464
    D5       -1.10757   0.00260  -0.01350   0.04327   0.03011  -1.07746
    D6        0.96855   0.00039  -0.01985   0.02575   0.00579   0.97434
    D7        1.03548  -0.00282  -0.00976   0.01511   0.00518   1.04066
    D8        3.09352   0.00090  -0.01044   0.03828   0.02822   3.12174
    D9       -1.11354  -0.00132  -0.01680   0.02076   0.00389  -1.10965
   D10        0.65622  -0.00355   0.00646  -0.00937  -0.00196   0.65425
   D11       -0.62870  -0.00018  -0.00419  -0.01582  -0.02147  -0.65017
   D12        0.54454  -0.00192  -0.02019  -0.00866  -0.02883   0.51572
         Item               Value     Threshold  Converged?
 Maximum Force            0.023435     0.000450     NO 
 RMS     Force            0.006405     0.000300     NO 
 Maximum Displacement     0.308723     0.001800     NO 
 RMS     Displacement     0.074790     0.001200     NO 
 Predicted change in Energy=-7.336926D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.053131   -0.003903   -0.009661
      2         16           0        0.790652   -0.005177    0.173542
      3          8           0        1.170500   -0.645770    1.439956
      4          8           0        1.254887   -0.801907   -1.007061
      5          8           0        1.188926    1.440437    0.071562
      6          9           0       -1.548187   -1.253766   -0.042228
      7          9           0       -1.391204    0.605379   -1.165211
      8          9           0       -1.646769    0.661500    1.001491
      9         30           0        3.580177   -0.053436   -0.521033
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.852863   0.000000
     3  O    2.730919   1.469166   0.000000
     4  O    2.637909   1.498038   2.453445   0.000000
     5  O    2.668245   1.502937   2.495015   2.489154   0.000000
     6  F    1.344730   2.660019   3.155596   2.998717   3.842325
     7  F    1.349375   2.631641   3.861942   3.001210   2.980605
     8  F    1.348182   2.659130   3.136592   3.820398   3.084262
     9  Zn   4.661706   2.875103   3.162734   2.490664   2.881129
                    6          7          8          9
     6  F    0.000000
     7  F    2.177649   0.000000
     8  F    2.183417   2.182444   0.000000
     9  Zn   5.288683   5.056050   5.490917   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -2.035399    0.130382   -0.009251
      2         16           0       -0.223054   -0.254883   -0.000372
      3          8           0        0.023340   -1.533669   -0.680404
      4          8           0        0.378134    0.892925   -0.752187
      5          8           0        0.165767   -0.245116    1.451367
      6          9           0       -2.508086    0.258493   -1.261630
      7          9           0       -2.252065    1.295466    0.636077
      8          9           0       -2.744915   -0.830505    0.615950
      9         30           0        2.626298    0.129055   -0.000077
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.5756419           0.5324022           0.5292525
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       871.8916108784 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -2.035399      0.130382     -0.009251
    2   S      2    2.4900  1.000     -0.223054     -0.254883     -0.000372
    3   O      3    1.5200  1.000      0.023340     -1.533669     -0.680404
    4   O      4    1.5200  1.000      0.378134      0.892925     -0.752187
    5   O      5    1.5200  1.000      0.165767     -0.245116      1.451367
    6   F      6    1.7300  1.000     -2.508086      0.258493     -1.261630
    7   F      7    1.7300  1.000     -2.252065      1.295466      0.636077
    8   F      8    1.7300  1.000     -2.744915     -0.830505      0.615950
    9  Zn      9    1.3900  1.000      2.626298      0.129055     -0.000077
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      871.8960209086 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  3.00D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.989363   -0.145292    0.001272    0.007102 Ang= -16.73 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2265483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    761.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.89D-15 for    685    121.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    363.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.88D-14 for    714    703.
 Error on total polarization charges =  0.03161
 SCF Done:  E(RB3LYP) =  -2740.54467143     A.U. after   12 cycles
            NFock= 12  Conv=0.73D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.77
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.022350263    0.001866134   -0.002828080
      2       16           0.001366845    0.019465942    0.001462797
      3        8          -0.008198006   -0.002829565    0.011465562
      4        8           0.011647630    0.002898720   -0.003789592
      5        8          -0.005227763   -0.015808658    0.000783865
      6        9           0.005326597    0.002912538    0.001984096
      7        9           0.004089052   -0.002074520    0.005055189
      8        9           0.006556917   -0.003390998   -0.003300251
      9       30           0.006788991   -0.003039592   -0.010833586
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022350263 RMS     0.008305192

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.015959410 RMS     0.004750034
 Search for a local minimum.
 Step number   8 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8
 DE= -7.91D-03 DEPred=-7.34D-03 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 5.72D-01 DXNew= 2.7315D+00 1.7170D+00
 Trust test= 1.08D+00 RLast= 5.72D-01 DXMaxT set to 1.72D+00
 ITU=  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00015   0.00616   0.05573   0.08364   0.08601
     Eigenvalues ---    0.08923   0.09480   0.10257   0.18057   0.18574
     Eigenvalues ---    0.24525   0.24974   0.25645   0.33570   0.46338
     Eigenvalues ---    0.54473   0.55088   0.55575   0.71067   0.82483
     Eigenvalues ---    1.36178
 RFO step:  Lambda=-1.39456056D-02 EMin= 1.54534969D-04
 Quartic linear search produced a step of  1.63181.
 Iteration  1 RMS(Cart)=  0.08567630 RMS(Int)=  0.17551545
 Iteration  2 RMS(Cart)=  0.04413211 RMS(Int)=  0.11814774
 Iteration  3 RMS(Cart)=  0.03622649 RMS(Int)=  0.06716368
 Iteration  4 RMS(Cart)=  0.03052685 RMS(Int)=  0.02890293
 Iteration  5 RMS(Cart)=  0.02564764 RMS(Int)=  0.00583314
 Iteration  6 RMS(Cart)=  0.00040783 RMS(Int)=  0.00581280
 Iteration  7 RMS(Cart)=  0.00000117 RMS(Int)=  0.00581280
 Iteration  8 RMS(Cart)=  0.00000001 RMS(Int)=  0.00581280
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.50140   0.00632  -0.03329   0.00216  -0.03113   3.47028
    R2        2.54117  -0.00470   0.01165  -0.00102   0.01063   2.55180
    R3        2.54995  -0.00614   0.01660   0.00008   0.01668   2.56663
    R4        2.54769  -0.00718   0.01640  -0.00336   0.01304   2.56074
    R5        2.77632   0.00454  -0.03581  -0.00151  -0.03615   2.74018
    R6        2.83088   0.00552  -0.00686   0.00717   0.00299   2.83387
    R7        2.84014  -0.01596  -0.00198  -0.03214  -0.03782   2.80232
    R8        5.43316   0.00505   0.51544   0.18319   0.68922   6.12237
    R9        5.97670   0.01078   0.63053   0.48268   1.11233   7.08903
   R10        4.70667  -0.00962  -0.04284   0.05463   0.01688   4.72355
   R11        5.44454   0.00230   0.35444   0.28561   0.64652   6.09107
    A1        1.94776  -0.00542   0.02290  -0.00218   0.02046   1.96822
    A2        1.91166  -0.00250   0.00998  -0.01589  -0.00594   1.90572
    A3        1.94373  -0.00481   0.02840  -0.01569   0.01239   1.95612
    A4        1.88252   0.00478  -0.02701   0.01735  -0.00964   1.87288
    A5        1.89104   0.00446  -0.01987   0.01118  -0.00917   1.88186
    A6        1.88505   0.00415  -0.01682   0.00682  -0.01007   1.87498
    A7        1.92070  -0.00334   0.07717  -0.02674   0.05017   1.97088
    A8        1.80371   0.00281   0.03283  -0.05172  -0.01629   1.78743
    A9        1.83002   0.00287   0.02451  -0.05887  -0.02638   1.80364
   A10        1.94692   0.00174  -0.01157   0.02982   0.01778   1.96470
   A11        1.99256  -0.00051  -0.04463   0.05191   0.00135   1.99391
   A12        1.95624  -0.00325  -0.05695   0.03657  -0.02998   1.92626
   A13        0.86768   0.00129  -0.09337  -0.05695  -0.16408   0.70360
   A14        0.84628  -0.00321  -0.10756  -0.05446  -0.13978   0.70651
   A15        0.95341  -0.00269  -0.06403  -0.03287  -0.10397   0.84944
   A16        3.44155  -0.00160   0.15348   0.10062   0.25761   3.69916
   A17        2.97022  -0.00282  -0.07036  -0.04712  -0.11622   2.85400
    D1       -1.07517  -0.00005  -0.00124   0.00257  -0.00073  -1.07590
    D2        1.00591   0.00194   0.03635  -0.00388   0.03554   1.04145
    D3        3.05771   0.00068  -0.00334  -0.00901  -0.01374   3.04396
    D4        3.12464  -0.00095   0.01154  -0.00729   0.00235   3.12699
    D5       -1.07746   0.00103   0.04914  -0.01374   0.03862  -1.03884
    D6        0.97434  -0.00023   0.00945  -0.01887  -0.01066   0.96367
    D7        1.04066  -0.00148   0.00845   0.00440   0.01102   1.05168
    D8        3.12174   0.00050   0.04605  -0.00206   0.04729  -3.11415
    D9       -1.10965  -0.00076   0.00635  -0.00719  -0.00199  -1.11164
   D10        0.65425  -0.00101  -0.00320   0.02862   0.03746   0.69171
   D11       -0.65017   0.00181  -0.03504   0.00348  -0.03627  -0.68645
   D12        0.51572  -0.00161  -0.04704  -0.02940  -0.07991   0.43581
         Item               Value     Threshold  Converged?
 Maximum Force            0.015959     0.000450     NO 
 RMS     Force            0.004750     0.000300     NO 
 Maximum Displacement     0.889563     0.001800     NO 
 RMS     Displacement     0.195820     0.001200     NO 
 Predicted change in Energy=-1.499266D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.046402   -0.008137   -0.025227
      2         16           0        0.753143   -0.015077    0.340724
      3          8           0        1.067984   -0.631345    1.614969
      4          8           0        1.315548   -0.777321   -0.821836
      5          8           0        1.126675    1.417041    0.248166
      6          9           0       -1.567404   -1.251082   -0.109487
      7          9           0       -1.256383    0.599974   -1.221399
      8          9           0       -1.753128    0.675488    0.907215
      9         30           0        3.705817   -0.066184   -0.991770
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.836391   0.000000
     3  O    2.747592   1.450038   0.000000
     4  O    2.608647   1.499620   2.453694   0.000000
     5  O    2.613071   1.482921   2.463226   2.448633   0.000000
     6  F    1.350354   2.667459   3.209843   3.007208   3.808524
     7  F    1.358204   2.618533   3.868309   2.944728   2.916537
     8  F    1.355084   2.660675   3.188637   3.810124   3.045901
     9  Zn   4.849862   3.239820   3.751354   2.499596   3.223255
                    6          7          8          9
     6  F    0.000000
     7  F    2.181625   0.000000
     8  F    2.186287   2.187111   0.000000
     9  Zn   5.476246   5.011979   5.827204   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -2.044085    0.266178   -0.019059
      2         16           0       -0.361302   -0.468939   -0.005738
      3          8           0       -0.310677   -1.775294   -0.633021
      4          8           0        0.444321    0.556618   -0.746051
      5          8           0        0.000430   -0.469622    1.432388
      6          9           0       -2.515960    0.468969   -1.267925
      7          9           0       -2.008422    1.474283    0.600561
      8          9           0       -2.941331   -0.503417    0.643455
      9         30           0        2.805472    0.215127   -0.000173
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.3683335           0.4970413           0.4843700
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       849.8304224364 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -2.044085      0.266178     -0.019059
    2   S      2    2.4900  1.000     -0.361302     -0.468939     -0.005738
    3   O      3    1.5200  1.000     -0.310677     -1.775294     -0.633021
    4   O      4    1.5200  1.000      0.444321      0.556618     -0.746051
    5   O      5    1.5200  1.000      0.000430     -0.469622      1.432388
    6   F      6    1.7300  1.000     -2.515960      0.468969     -1.267925
    7   F      7    1.7300  1.000     -2.008422      1.474283      0.600561
    8   F      8    1.7300  1.000     -2.941331     -0.503417      0.643455
    9  Zn      9    1.3900  1.000      2.805472      0.215127     -0.000173
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      849.8348161855 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  3.41D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999649    0.011729    0.000434    0.023752 Ang=   3.04 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2365632.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.77D-15 for    227.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.03D-15 for    754    311.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.77D-15 for    227.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.31D-15 for    275    240.
 Error on total polarization charges =  0.03191
 SCF Done:  E(RB3LYP) =  -2740.55419531     A.U. after   12 cycles
            NFock= 12  Conv=0.58D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.76
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.033012670    0.000819332   -0.007082491
      2       16           0.026190805    0.019938455   -0.020600438
      3        8          -0.011283385   -0.015018522    0.028193582
      4        8           0.008441398   -0.004479376   -0.006072098
      5        8          -0.006641488    0.005328927    0.002878482
      6        9           0.006564966    0.004812473    0.002904358
      7        9           0.004421972   -0.004217225    0.009678706
      8        9           0.009398051   -0.005147732   -0.004101601
      9       30          -0.004079650   -0.002036332   -0.005798500
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.033012670 RMS     0.012761415

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.020271251 RMS     0.006770534
 Search for a local minimum.
 Step number   9 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8    9
 DE= -9.52D-03 DEPred=-1.50D-02 R= 6.35D-01
 TightC=F SS=  1.41D+00  RLast= 1.51D+00 DXNew= 2.8876D+00 4.5419D+00
 Trust test= 6.35D-01 RLast= 1.51D+00 DXMaxT set to 2.89D+00
 ITU=  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00242   0.00537   0.02621   0.07757   0.08238
     Eigenvalues ---    0.08871   0.09355   0.10281   0.18824   0.19043
     Eigenvalues ---    0.24609   0.24970   0.26208   0.33920   0.45674
     Eigenvalues ---    0.55002   0.55006   0.57671   0.70140   0.82389
     Eigenvalues ---    1.24548
 RFO step:  Lambda=-1.55909529D-02 EMin= 2.41764450D-03
 Quartic linear search produced a step of  1.41001.
 Iteration  1 RMS(Cart)=  0.09468069 RMS(Int)=  0.30907903
 Iteration  2 RMS(Cart)=  0.06747564 RMS(Int)=  0.24450381
 Iteration  3 RMS(Cart)=  0.04749844 RMS(Int)=  0.18328302
 Iteration  4 RMS(Cart)=  0.04118695 RMS(Int)=  0.12634228
 Iteration  5 RMS(Cart)=  0.03868483 RMS(Int)=  0.07683655
 Iteration  6 RMS(Cart)=  0.03025239 RMS(Int)=  0.04343760
 Iteration  7 RMS(Cart)=  0.02736919 RMS(Int)=  0.02730590
 Iteration  8 RMS(Cart)=  0.00399959 RMS(Int)=  0.02686419
 Iteration  9 RMS(Cart)=  0.00020196 RMS(Int)=  0.02686392
 Iteration 10 RMS(Cart)=  0.00002068 RMS(Int)=  0.02686392
 Iteration 11 RMS(Cart)=  0.00000223 RMS(Int)=  0.02686392
 Iteration 12 RMS(Cart)=  0.00000026 RMS(Int)=  0.02686392
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.47028   0.01217  -0.04389   0.01729  -0.02660   3.44368
    R2        2.55180  -0.00733   0.01498  -0.00263   0.01235   2.56415
    R3        2.56663  -0.01089   0.02352  -0.00402   0.01950   2.58614
    R4        2.56074  -0.01030   0.01839   0.00236   0.02075   2.58149
    R5        2.74018   0.02027  -0.05097   0.02524   0.01364   2.75381
    R6        2.83387   0.00682   0.00421  -0.00349   0.02044   2.85431
    R7        2.80232   0.00171  -0.05333   0.04579  -0.01301   2.78931
    R8        6.12237  -0.01210   0.97180   0.00839   0.95681   7.07918
    R9        7.08903   0.01492   1.56840   0.20883   1.73151   8.82054
   R10        4.72355  -0.00737   0.02380   0.11072   0.18390   4.90746
   R11        6.09107   0.00521   0.91161   0.18521   1.12136   7.21243
    A1        1.96822  -0.00526   0.02885   0.02158   0.04962   2.01783
    A2        1.90572  -0.00241  -0.00837   0.02044   0.01197   1.91769
    A3        1.95612  -0.00688   0.01747   0.00905   0.02582   1.98194
    A4        1.87288   0.00517  -0.01359  -0.02083  -0.03463   1.83825
    A5        1.88186   0.00548  -0.01294  -0.01877  -0.03286   1.84900
    A6        1.87498   0.00494  -0.01420  -0.01478  -0.02894   1.84604
    A7        1.97088  -0.01256   0.07075  -0.09215  -0.02681   1.94407
    A8        1.78743  -0.00022  -0.02297  -0.03488  -0.04122   1.74621
    A9        1.80364  -0.00164  -0.03719  -0.03816  -0.06060   1.74304
   A10        1.96470   0.00353   0.02508   0.01059   0.07362   2.03832
   A11        1.99391   0.00521   0.00190   0.05207   0.03316   2.02706
   A12        1.92626   0.00450  -0.04227   0.08930  -0.00515   1.92111
   A13        0.70360   0.00334  -0.23135  -0.02279  -0.28420   0.41940
   A14        0.70651   0.00292  -0.19709   0.00001  -0.14485   0.56165
   A15        0.84944   0.00258  -0.14659   0.00912  -0.16198   0.68746
   A16        3.69916  -0.00591   0.36323  -0.01176   0.35743   4.05659
   A17        2.85400  -0.00191  -0.16388  -0.02543  -0.22303   2.63097
    D1       -1.07590   0.00145  -0.00103   0.00915  -0.01564  -1.09155
    D2        1.04145  -0.00091   0.05011  -0.04751   0.03334   1.07479
    D3        3.04396   0.00332  -0.01938   0.02342  -0.00360   3.04037
    D4        3.12699  -0.00008   0.00331   0.00784  -0.01246   3.11454
    D5       -1.03884  -0.00244   0.05446  -0.04882   0.03653  -1.00231
    D6        0.96367   0.00179  -0.01504   0.02211  -0.00041   0.96326
    D7        1.05168  -0.00038   0.01554   0.00722  -0.00049   1.05119
    D8       -3.11415  -0.00274   0.06668  -0.04944   0.04849  -3.06566
    D9       -1.11164   0.00149  -0.00281   0.02149   0.01155  -1.10008
   D10        0.69171   0.00201   0.05281   0.05212   0.17426   0.86597
   D11       -0.68645   0.00338  -0.05115   0.01355  -0.01913  -0.70557
   D12        0.43581   0.00080  -0.11267  -0.01440  -0.15612   0.27969
         Item               Value     Threshold  Converged?
 Maximum Force            0.020271     0.000450     NO 
 RMS     Force            0.006771     0.000300     NO 
 Maximum Displacement     1.418396     0.001800     NO 
 RMS     Displacement     0.317621     0.001200     NO 
 Predicted change in Energy=-1.895228D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.966348   -0.019444   -0.050594
      2         16           0        0.737242   -0.011365    0.596362
      3          8           0        0.807388   -0.625197    1.916165
      4          8           0        1.449025   -0.728271   -0.526505
      5          8           0        1.023960    1.435295    0.535883
      6          9           0       -1.513057   -1.245546   -0.247914
      7          9           0       -1.002524    0.593746   -1.273520
      8          9           0       -1.851490    0.664176    0.733832
      9         30           0        3.661654   -0.120037   -1.742353
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.822316   0.000000
     3  O    2.716839   1.457254   0.000000
     4  O    2.561826   1.510437   2.527639   0.000000
     5  O    2.534077   1.476039   2.489519   2.447522   0.000000
     6  F    1.356891   2.701824   3.233038   3.019787   3.773288
     7  F    1.368524   2.624768   3.864672   2.883721   2.844078
     8  F    1.366067   2.678953   3.182770   3.797468   2.983626
     9  Zn   4.928546   3.746142   4.667630   2.596914   3.816654
                    6          7          8          9
     6  F    0.000000
     7  F    2.166912   0.000000
     8  F    2.173799   2.180635   0.000000
     9  Zn   5.502522   4.741713   6.094361   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.921024    0.499217   -0.031832
      2         16           0       -0.602870   -0.758930   -0.012521
      3          8           0       -1.033537   -1.989820   -0.662925
      4          8           0        0.508218    0.013054   -0.684042
      5          8           0       -0.354943   -0.843300    1.440099
      6          9           0       -2.314481    0.917733   -1.261136
      7          9           0       -1.496637    1.627677    0.615727
      8          9           0       -3.059581    0.107030    0.613161
      9         30           0        3.001682    0.261205   -0.002117
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.9495993           0.4725517           0.4417024
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       824.7184510046 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.921024      0.499217     -0.031832
    2   S      2    2.4900  1.000     -0.602870     -0.758930     -0.012521
    3   O      3    1.5200  1.000     -1.033537     -1.989820     -0.662925
    4   O      4    1.5200  1.000      0.508218      0.013054     -0.684042
    5   O      5    1.5200  1.000     -0.354943     -0.843300      1.440099
    6   F      6    1.7300  1.000     -2.314481      0.917733     -1.261136
    7   F      7    1.7300  1.000     -1.496637      1.627677      0.615727
    8   F      8    1.7300  1.000     -3.059581      0.107030      0.613161
    9  Zn      9    1.3900  1.000      3.001682      0.261205     -0.002117
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      824.7227541903 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  3.63D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998714   -0.008035    0.001788    0.050028 Ang=  -5.81 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2522667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    381.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for    768    232.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    381.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.67D-15 for    842    196.
 Error on total polarization charges =  0.03195
 SCF Done:  E(RB3LYP) =  -2740.55878649     A.U. after   14 cycles
            NFock= 14  Conv=0.56D-08     -V/T= 2.0038
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.70
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.052242975    0.001653484   -0.019251670
      2       16           0.034330890    0.013477889   -0.036108882
      3        8          -0.007637572   -0.012039331    0.012644836
      4        8          -0.002921807   -0.005354150    0.011489198
      5        8          -0.000144798    0.010978605    0.009349613
      6        9           0.011362521    0.001817841    0.006712574
      7        9           0.007272174   -0.003895643    0.012330099
      8        9           0.014667905   -0.004963353   -0.000218980
      9       30          -0.004686338   -0.001675343    0.003053211
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.052242975 RMS     0.016305678

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.017854366 RMS     0.008192693
 Search for a local minimum.
 Step number  10 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9   10
 DE= -4.59D-03 DEPred=-1.90D-03 R= 2.42D+00
 TightC=F SS=  1.41D+00  RLast= 2.36D+00 DXNew= 4.8564D+00 7.0944D+00
 Trust test= 2.42D+00 RLast= 2.36D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00326   0.00490   0.02351   0.06844   0.07628
     Eigenvalues ---    0.08511   0.09071   0.10220   0.18815   0.19801
     Eigenvalues ---    0.24578   0.24950   0.26241   0.30763   0.46510
     Eigenvalues ---    0.54968   0.54990   0.56611   0.69264   0.73647
     Eigenvalues ---    1.05807
 RFO step:  Lambda=-5.02690474D-03 EMin= 3.26189831D-03
 Quartic linear search produced a step of -0.28285.
 Iteration  1 RMS(Cart)=  0.04798770 RMS(Int)=  0.03320170
 Iteration  2 RMS(Cart)=  0.02113200 RMS(Int)=  0.00758427
 Iteration  3 RMS(Cart)=  0.00026467 RMS(Int)=  0.00757988
 Iteration  4 RMS(Cart)=  0.00000627 RMS(Int)=  0.00757988
 Iteration  5 RMS(Cart)=  0.00000021 RMS(Int)=  0.00757988
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.44368   0.01785   0.00752   0.05203   0.05955   3.50323
    R2        2.56415  -0.00716  -0.00349  -0.01323  -0.01673   2.54743
    R3        2.58614  -0.01300  -0.00552  -0.01789  -0.02340   2.56273
    R4        2.58149  -0.01212  -0.00587  -0.01777  -0.02364   2.55786
    R5        2.75381   0.01334  -0.00386   0.01812   0.00313   2.75694
    R6        2.85431  -0.00871  -0.00578  -0.00387  -0.01276   2.84155
    R7        2.78931   0.00936   0.00368  -0.01159  -0.00813   2.78118
    R8        7.07918  -0.01085  -0.27063   0.00202  -0.26405   6.81513
    R9        8.82054   0.00413  -0.48976   0.13677  -0.33969   8.48085
   R10        4.90746  -0.00069  -0.05202  -0.04281  -0.10770   4.79975
   R11        7.21243   0.00265  -0.31718  -0.00721  -0.33049   6.88194
    A1        2.01783  -0.01407  -0.01403  -0.02867  -0.04316   1.97468
    A2        1.91769  -0.00590  -0.00338  -0.01858  -0.02223   1.89546
    A3        1.98194  -0.01151  -0.00730  -0.02499  -0.03273   1.94921
    A4        1.83825   0.01224   0.00980   0.02968   0.03921   1.87746
    A5        1.84900   0.01310   0.00930   0.02629   0.03502   1.88402
    A6        1.84604   0.01014   0.00819   0.02547   0.03343   1.87946
    A7        1.94407  -0.01501   0.00758  -0.01505  -0.00469   1.93938
    A8        1.74621   0.00457   0.01166   0.02287   0.03126   1.77747
    A9        1.74304   0.00778   0.01714   0.02285   0.03815   1.78119
   A10        2.03832  -0.00170  -0.02082  -0.01622  -0.05072   1.98760
   A11        2.02706  -0.00109  -0.00938  -0.02432  -0.02942   1.99764
   A12        1.92111   0.00663   0.00146   0.02177   0.03498   1.95608
   A13        0.41940  -0.00078   0.08039  -0.04451   0.04074   0.46014
   A14        0.56165   0.00214   0.04097  -0.01521   0.01895   0.58060
   A15        0.68746   0.00188   0.04582   0.00447   0.05560   0.74306
   A16        4.05659  -0.01242  -0.10110   0.04921  -0.05059   4.00601
   A17        2.63097  -0.00442   0.06308  -0.01993   0.05409   2.68506
    D1       -1.09155   0.00264   0.00442   0.02658   0.03801  -1.05353
    D2        1.07479  -0.00384  -0.00943   0.01385  -0.00551   1.06928
    D3        3.04037   0.00636   0.00102   0.04873   0.05245   3.09281
    D4        3.11454   0.00070   0.00352   0.02136   0.03196  -3.13669
    D5       -1.00231  -0.00579  -0.01033   0.00863  -0.01156  -1.01387
    D6        0.96326   0.00442   0.00012   0.04351   0.04639   1.00966
    D7        1.05119  -0.00066   0.00014   0.01798   0.02528   1.07647
    D8       -3.06566  -0.00715  -0.01372   0.00525  -0.01824  -3.08390
    D9       -1.10008   0.00306  -0.00327   0.04013   0.03972  -1.06037
   D10        0.86597   0.00232  -0.04929   0.09142   0.02238   0.88834
   D11       -0.70557   0.00039   0.00541  -0.02661  -0.02930  -0.73488
   D12        0.27969  -0.00244   0.04416  -0.09533  -0.03515   0.24454
         Item               Value     Threshold  Converged?
 Maximum Force            0.017854     0.000450     NO 
 RMS     Force            0.008193     0.000300     NO 
 Maximum Displacement     0.245550     0.001800     NO 
 RMS     Displacement     0.065552     0.001200     NO 
 Predicted change in Energy=-3.653685D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.009706   -0.011654   -0.066607
      2         16           0        0.743085   -0.014001    0.537050
      3          8           0        0.845210   -0.636921    1.852332
      4          8           0        1.443984   -0.775960   -0.553466
      5          8           0        1.078077    1.418915    0.513834
      6          9           0       -1.529184   -1.249451   -0.189958
      7          9           0       -1.044874    0.570951   -1.290719
      8          9           0       -1.819333    0.700839    0.751303
      9         30           0        3.638593   -0.059362   -1.612413
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.853829   0.000000
     3  O    2.741167   1.458911   0.000000
     4  O    2.615681   1.503684   2.483088   0.000000
     5  O    2.596590   1.471736   2.464196   2.467892   0.000000
     6  F    1.348040   2.686649   3.191220   3.032501   3.796486
     7  F    1.356140   2.622920   3.861365   2.924402   2.912452
     8  F    1.353559   2.668874   3.178310   3.812164   2.994497
     9  Zn   4.898824   3.606414   4.487875   2.539919   3.641768
                    6          7          8          9
     6  F    0.000000
     7  F    2.181764   0.000000
     8  F    2.184901   2.187810   0.000000
     9  Zn   5.490502   4.736628   5.996167   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.959713    0.484668   -0.019932
      2         16           0       -0.537683   -0.704603   -0.007786
      3          8           0       -0.902350   -1.966487   -0.642680
      4          8           0        0.517092    0.068040   -0.750443
      5          8           0       -0.237341   -0.809917    1.429124
      6          9           0       -2.382949    0.791704   -1.262434
      7          9           0       -1.564432    1.637706    0.574521
      8          9           0       -3.018100    0.005737    0.674737
      9         30           0        2.934378    0.270542    0.002492
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.0048222           0.4836984           0.4553259
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       831.2593284135 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.959713      0.484668     -0.019932
    2   S      2    2.4900  1.000     -0.537683     -0.704603     -0.007786
    3   O      3    1.5200  1.000     -0.902350     -1.966487     -0.642680
    4   O      4    1.5200  1.000      0.517092      0.068040     -0.750443
    5   O      5    1.5200  1.000     -0.237341     -0.809917      1.429124
    6   F      6    1.7300  1.000     -2.382949      0.791704     -1.262434
    7   F      7    1.7300  1.000     -1.564432      1.637706      0.574521
    8   F      8    1.7300  1.000     -3.018100      0.005737      0.674737
    9  Zn      9    1.3900  1.000      2.934378      0.270542      0.002492
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      831.2636932268 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  3.50D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999916    0.006714   -0.002522   -0.010767 Ang=   1.48 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2467947.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for     73.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.22D-15 for    760    271.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for    607.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.64D-15 for    673    284.
 Error on total polarization charges =  0.03226
 SCF Done:  E(RB3LYP) =  -2740.56292026     A.U. after   11 cycles
            NFock= 11  Conv=0.87D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.74
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.020093511    0.000670268   -0.006679375
      2       16           0.022505497    0.005519675   -0.017296314
      3        8          -0.010876736   -0.012690796    0.016555281
      4        8           0.001286396   -0.001781359   -0.001709171
      5        8          -0.001471129    0.014260495    0.001212332
      6        9           0.004420792    0.002964291    0.002715086
      7        9           0.000851860   -0.003146473    0.007601592
      8        9           0.006843902   -0.004216649   -0.002489674
      9       30          -0.003467070   -0.001579452    0.000090243
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022505497 RMS     0.009113633

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.013314442 RMS     0.005433020
 Search for a local minimum.
 Step number  11 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   10   11
 DE= -4.13D-03 DEPred=-3.65D-03 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 5.91D-01 DXNew= 5.0454D+00 1.7718D+00
 Trust test= 1.13D+00 RLast= 5.91D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00436   0.00491   0.02453   0.05638   0.07953
     Eigenvalues ---    0.08790   0.09170   0.10163   0.19541   0.22164
     Eigenvalues ---    0.23766   0.24892   0.25471   0.28006   0.43640
     Eigenvalues ---    0.51969   0.54990   0.55077   0.70404   0.71075
     Eigenvalues ---    1.02727
 RFO step:  Lambda=-3.95181518D-03 EMin= 4.36073095D-03
 Quartic linear search produced a step of  0.22956.
 Iteration  1 RMS(Cart)=  0.03127442 RMS(Int)=  0.00130666
 Iteration  2 RMS(Cart)=  0.00103347 RMS(Int)=  0.00086627
 Iteration  3 RMS(Cart)=  0.00000198 RMS(Int)=  0.00086626
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00086626
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.50323   0.00721   0.01367   0.01762   0.03129   3.53452
    R2        2.54743  -0.00475  -0.00384  -0.00585  -0.00969   2.53774
    R3        2.56273  -0.00816  -0.00537  -0.00924  -0.01461   2.54813
    R4        2.55786  -0.00780  -0.00543  -0.00785  -0.01327   2.54458
    R5        2.75694   0.01277   0.00072   0.01185   0.01353   2.77047
    R6        2.84155  -0.00025  -0.00293  -0.01202  -0.01496   2.82659
    R7        2.78118   0.01233  -0.00187   0.03135   0.02973   2.81090
    R8        6.81513  -0.01002  -0.06061   0.01042  -0.04980   6.76533
    R9        8.48085   0.00929  -0.07798   0.15222   0.07328   8.55413
   R10        4.79975  -0.00356  -0.02472   0.04515   0.02122   4.82097
   R11        6.88194   0.00260  -0.07587   0.07540  -0.00070   6.88125
    A1        1.97468  -0.00504  -0.00991  -0.01137  -0.02154   1.95313
    A2        1.89546   0.00086  -0.00510   0.01186   0.00673   1.90219
    A3        1.94921  -0.00433  -0.00751  -0.00474  -0.01251   1.93670
    A4        1.87746   0.00303   0.00900   0.00255   0.01152   1.88898
    A5        1.88402   0.00377   0.00804   0.00044   0.00803   1.89205
    A6        1.87946   0.00231   0.00767   0.00205   0.00970   1.88916
    A7        1.93938  -0.01331  -0.00108  -0.06874  -0.07011   1.86927
    A8        1.77747  -0.00022   0.00718  -0.01539  -0.00834   1.76913
    A9        1.78119   0.00030   0.00876  -0.00241   0.00635   1.78754
   A10        1.98760   0.00298  -0.01164  -0.00012  -0.01313   1.97447
   A11        1.99764   0.00467  -0.00675   0.03320   0.02464   2.02229
   A12        1.95608   0.00369   0.00803   0.04167   0.04841   2.00450
   A13        0.46014   0.00119   0.00935  -0.02833  -0.01944   0.44070
   A14        0.58060   0.00331   0.00435   0.00005   0.00436   0.58496
   A15        0.74306   0.00286   0.01276   0.00621   0.01841   0.76147
   A16        4.00601  -0.00826  -0.01161  -0.00004  -0.01173   3.99428
   A17        2.68506  -0.00331   0.01242  -0.04826  -0.03720   2.64786
    D1       -1.05353   0.00190   0.00873   0.01805   0.02542  -1.02812
    D2        1.06928  -0.00117  -0.00126  -0.02434  -0.02478   1.04450
    D3        3.09281   0.00283   0.01204   0.01449   0.02674   3.11956
    D4       -3.13669   0.00067   0.00734   0.01391   0.01999  -3.11669
    D5       -1.01387  -0.00240  -0.00265  -0.02848  -0.03020  -1.04408
    D6        1.00966   0.00161   0.01065   0.01035   0.02132   1.03098
    D7        1.07647  -0.00012   0.00580   0.00668   0.01134   1.08781
    D8       -3.08390  -0.00319  -0.00419  -0.03571  -0.03886  -3.12276
    D9       -1.06037   0.00081   0.00912   0.00312   0.01267  -1.04770
   D10        0.88834   0.00205   0.00514   0.07833   0.08591   0.97425
   D11       -0.73488   0.00299  -0.00673   0.01492   0.00956  -0.72532
   D12        0.24454   0.00407  -0.00807  -0.02179  -0.02841   0.21613
         Item               Value     Threshold  Converged?
 Maximum Force            0.013314     0.000450     NO 
 RMS     Force            0.005433     0.000300     NO 
 Maximum Displacement     0.129988     0.001800     NO 
 RMS     Displacement     0.031747     0.001200     NO 
 Predicted change in Energy=-2.257798D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.005608   -0.007099   -0.074336
      2         16           0        0.764833   -0.000159    0.528860
      3          8           0        0.776423   -0.657550    1.839230
      4          8           0        1.442380   -0.801916   -0.536711
      5          8           0        1.097682    1.449588    0.527124
      6          9           0       -1.496804   -1.253144   -0.171877
      7          9           0       -1.055298    0.562712   -1.295424
      8          9           0       -1.799222    0.699210    0.752985
      9         30           0        3.621463   -0.048286   -1.628494
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.870389   0.000000
     3  O    2.694523   1.466072   0.000000
     4  O    2.614990   1.495769   2.471727   0.000000
     5  O    2.628216   1.487467   2.502970   2.513927   0.000000
     6  F    1.342913   2.678807   3.093032   2.995916   3.811131
     7  F    1.348410   2.637748   3.830182   2.945547   2.956950
     8  F    1.346534   2.667158   3.107196   3.797983   3.001022
     9  Zn   4.881280   3.580060   4.526651   2.551147   3.641399
                    6          7          8          9
     6  F    0.000000
     7  F    2.180509   0.000000
     8  F    2.181402   2.183583   0.000000
     9  Zn   5.456196   4.728250   5.967749   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.949317    0.500951   -0.010311
      2         16           0       -0.519693   -0.705021    0.002403
      3          8           0       -0.978040   -1.924110   -0.670727
      4          8           0        0.508006    0.047911   -0.781340
      5          8           0       -0.225410   -0.836971    1.454486
      6          9           0       -2.357288    0.781224   -1.258679
      7          9           0       -1.557940    1.651495    0.573884
      8          9           0       -2.997399    0.012981    0.680026
      9         30           0        2.926273    0.265623    0.001566
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.9962301           0.4858855           0.4588496
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       831.5437398645 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.949317      0.500951     -0.010311
    2   S      2    2.4900  1.000     -0.519693     -0.705021      0.002403
    3   O      3    1.5200  1.000     -0.978040     -1.924110     -0.670727
    4   O      4    1.5200  1.000      0.508006      0.047911     -0.781340
    5   O      5    1.5200  1.000     -0.225410     -0.836971      1.454486
    6   F      6    1.7300  1.000     -2.357288      0.781224     -1.258679
    7   F      7    1.7300  1.000     -1.557940      1.651495      0.573884
    8   F      8    1.7300  1.000     -2.997399      0.012981      0.680026
    9  Zn      9    1.3900  1.000      2.926273      0.265623      0.001566
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      831.5480735075 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  3.51D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999996   -0.001450   -0.000925    0.002163 Ang=  -0.32 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2467947.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for    238.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.61D-15 for    655      7.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.78D-15 for    577.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.44D-15 for    830    379.
 Error on total polarization charges =  0.03237
 SCF Done:  E(RB3LYP) =  -2740.56519142     A.U. after   11 cycles
            NFock= 11  Conv=0.66D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.004387812    0.001668443   -0.001540787
      2       16          -0.000155407    0.010563028   -0.006793802
      3        8          -0.004542838   -0.004819795    0.012791785
      4        8           0.010566769    0.003044327   -0.007439588
      5        8           0.000095471   -0.005681729    0.000016568
      6        9           0.000912969    0.000074278    0.001023091
      7        9          -0.001065747   -0.001020441    0.002010011
      8        9           0.001610107   -0.001455528   -0.000702548
      9       30          -0.003033512   -0.002372584    0.000635271
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012791785 RMS     0.004818066

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009175211 RMS     0.003018885
 Search for a local minimum.
 Step number  12 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   11   12
 DE= -2.27D-03 DEPred=-2.26D-03 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 1.90D-01 DXNew= 5.0454D+00 5.7107D-01
 Trust test= 1.01D+00 RLast= 1.90D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00423   0.00482   0.02088   0.07536   0.08156
     Eigenvalues ---    0.08962   0.09290   0.10245   0.19286   0.20362
     Eigenvalues ---    0.22905   0.24949   0.25270   0.28494   0.44382
     Eigenvalues ---    0.52361   0.55001   0.55073   0.65753   0.71888
     Eigenvalues ---    0.99712
 RFO step:  Lambda=-3.21020426D-03 EMin= 4.22943415D-03
 Quartic linear search produced a step of  0.06388.
 Iteration  1 RMS(Cart)=  0.08779682 RMS(Int)=  0.00872714
 Iteration  2 RMS(Cart)=  0.00638186 RMS(Int)=  0.00483593
 Iteration  3 RMS(Cart)=  0.00004154 RMS(Int)=  0.00483586
 Iteration  4 RMS(Cart)=  0.00000050 RMS(Int)=  0.00483586
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.53452   0.00245   0.00200   0.05150   0.05350   3.58802
    R2        2.53774  -0.00053  -0.00062  -0.01621  -0.01682   2.52091
    R3        2.54813  -0.00225  -0.00093  -0.02350  -0.02444   2.52369
    R4        2.54458  -0.00207  -0.00085  -0.02475  -0.02560   2.51898
    R5        2.77047   0.00918   0.00086   0.03282   0.04402   2.81450
    R6        2.82659   0.00462  -0.00096   0.00389   0.00603   2.83262
    R7        2.81090  -0.00517   0.00190  -0.01512  -0.01396   2.79695
    R8        6.76533   0.00038  -0.00318   0.00855   0.00124   6.76657
    R9        8.55413   0.00523   0.00468   0.24198   0.23574   8.78987
   R10        4.82097  -0.00865   0.00136  -0.17238  -0.16097   4.66000
   R11        6.88125  -0.00030  -0.00004  -0.03498  -0.02900   6.85224
    A1        1.95313  -0.00217  -0.00138  -0.03173  -0.03348   1.91965
    A2        1.90219   0.00298   0.00043  -0.00281  -0.00240   1.89979
    A3        1.93670  -0.00145  -0.00080  -0.02720  -0.02839   1.90831
    A4        1.88898   0.00017   0.00074   0.02561   0.02634   1.91532
    A5        1.89205   0.00081   0.00051   0.01998   0.01976   1.91181
    A6        1.88916  -0.00027   0.00062   0.01911   0.01970   1.90886
    A7        1.86927  -0.00442  -0.00448  -0.01868  -0.02405   1.84522
    A8        1.76913   0.00392  -0.00053   0.04988   0.04810   1.81723
    A9        1.78754   0.00318   0.00041   0.02565   0.02742   1.81496
   A10        1.97447   0.00101  -0.00084   0.01506   0.02326   1.99773
   A11        2.02229  -0.00058   0.00157  -0.02442  -0.02345   1.99883
   A12        2.00450  -0.00245   0.00309  -0.03331  -0.03966   1.96483
   A13        0.44070   0.00078  -0.00124  -0.07199  -0.07247   0.36824
   A14        0.58496  -0.00009   0.00028  -0.02434  -0.02300   0.56195
   A15        0.76147  -0.00088   0.00118  -0.00847  -0.01172   0.74975
   A16        3.99428  -0.00545  -0.00075   0.09375   0.08843   4.08271
   A17        2.64786  -0.00006  -0.00238  -0.03182  -0.03599   2.61187
    D1       -1.02812   0.00008   0.00162   0.05829   0.05640  -0.97172
    D2        1.04450   0.00126  -0.00158   0.09072   0.09488   1.13938
    D3        3.11956   0.00115   0.00171   0.08175   0.08064  -3.08298
    D4       -3.11669  -0.00073   0.00128   0.04806   0.04602  -3.07067
    D5       -1.04408   0.00045  -0.00193   0.08049   0.08450  -0.95957
    D6        1.03098   0.00034   0.00136   0.07152   0.07027   1.10125
    D7        1.08781  -0.00140   0.00072   0.04282   0.04042   1.12823
    D8       -3.12276  -0.00022  -0.00248   0.07525   0.07890  -3.04386
    D9       -1.04770  -0.00033   0.00081   0.06628   0.06466  -0.98304
   D10        0.97425  -0.00262   0.00549   0.12023   0.13680   1.11105
   D11       -0.72532   0.00118   0.00061  -0.04091  -0.03959  -0.76490
   D12        0.21613   0.00020  -0.00181  -0.11183  -0.11999   0.09614
         Item               Value     Threshold  Converged?
 Maximum Force            0.009175     0.000450     NO 
 RMS     Force            0.003019     0.000300     NO 
 Maximum Displacement     0.236930     0.001800     NO 
 RMS     Displacement     0.090615     0.001200     NO 
 Predicted change in Energy=-1.706257D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.011164   -0.004087   -0.107130
      2         16           0        0.765285   -0.018964    0.562993
      3          8           0        0.690022   -0.688578    1.891213
      4          8           0        1.540081   -0.777893   -0.471704
      5          8           0        1.139422    1.412040    0.616730
      6          9           0       -1.497955   -1.245768   -0.136246
      7          9           0       -1.002499    0.506052   -1.341306
      8          9           0       -1.773428    0.755252    0.679775
      9         30           0        3.496085    0.005303   -1.752968
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.898700   0.000000
     3  O    2.712183   1.489367   0.000000
     4  O    2.690825   1.498960   2.512759   0.000000
     5  O    2.674773   1.480081   2.497771   2.478109   0.000000
     6  F    1.334010   2.667628   3.034517   3.092103   3.819250
     7  F    1.335480   2.650860   3.839393   2.978159   3.040155
     8  F    1.332989   2.656711   3.101743   3.828286   2.986643
     9  Zn   4.798351   3.580717   4.651400   2.465966   3.626051
                    6          7          8          9
     6  F    0.000000
     7  F    2.183235   0.000000
     8  F    2.178498   2.177429   0.000000
     9  Zn   5.396240   4.545049   5.852216   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.904888    0.580705   -0.008133
      2         16           0       -0.547570   -0.746932    0.003162
      3          8           0       -1.151765   -1.947311   -0.638907
      4          8           0        0.576060   -0.127736   -0.772037
      5          8           0       -0.223418   -0.915033    1.437493
      6          9           0       -2.341673    0.775696   -1.253437
      7          9           0       -1.399823    1.718251    0.476021
      8          9           0       -2.917456    0.183324    0.762357
      9         30           0        2.883800    0.276396   -0.002622
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.9181344           0.5006583           0.4660959
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       833.4778039144 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.904888      0.580705     -0.008133
    2   S      2    2.4900  1.000     -0.547570     -0.746932      0.003162
    3   O      3    1.5200  1.000     -1.151765     -1.947311     -0.638907
    4   O      4    1.5200  1.000      0.576060     -0.127736     -0.772037
    5   O      5    1.5200  1.000     -0.223418     -0.915033      1.437493
    6   F      6    1.7300  1.000     -2.341673      0.775696     -1.253437
    7   F      7    1.7300  1.000     -1.399823      1.718251      0.476021
    8   F      8    1.7300  1.000     -2.917456      0.183324      0.762357
    9  Zn      9    1.3900  1.000      2.883800      0.276396     -0.002622
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      833.4821810122 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  3.28D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999841    0.014206   -0.003287    0.010312 Ang=   2.05 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2451648.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.44D-15 for     24.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.89D-15 for    784    189.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.78D-15 for    552.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.97D-15 for    512    481.
 Error on total polarization charges =  0.03275
 SCF Done:  E(RB3LYP) =  -2740.56645259     A.U. after   11 cycles
            NFock= 11  Conv=0.61D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.75
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.018566030   -0.001513405    0.005964518
      2       16           0.001334969    0.002537551    0.013319063
      3        8          -0.003223682    0.000160297   -0.009800335
      4        8           0.004657215   -0.002786592   -0.006171267
      5        8          -0.002316390    0.004690155   -0.000382772
      6        9          -0.004818522   -0.003788743   -0.001898521
      7        9          -0.003772442    0.000829093   -0.004812971
      8        9          -0.005555900    0.002296716    0.001977791
      9       30          -0.004871277   -0.002425073    0.001804494
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018566030 RMS     0.005843252

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007115250 RMS     0.003293404
 Search for a local minimum.
 Step number  13 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   11   12   13
 DE= -1.26D-03 DEPred=-1.71D-03 R= 7.39D-01
 TightC=F SS=  1.41D+00  RLast= 4.40D-01 DXNew= 5.0454D+00 1.3188D+00
 Trust test= 7.39D-01 RLast= 4.40D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00388   0.00567   0.01620   0.07710   0.08708
     Eigenvalues ---    0.09182   0.09564   0.10807   0.14360   0.19557
     Eigenvalues ---    0.23764   0.25036   0.25339   0.29695   0.44000
     Eigenvalues ---    0.54862   0.55048   0.56530   0.62357   0.72636
     Eigenvalues ---    0.94767
 RFO step:  Lambda=-1.50015965D-03 EMin= 3.87541422D-03
 Quartic linear search produced a step of -0.19951.
 Iteration  1 RMS(Cart)=  0.03910157 RMS(Int)=  0.00153668
 Iteration  2 RMS(Cart)=  0.00114542 RMS(Int)=  0.00093458
 Iteration  3 RMS(Cart)=  0.00000156 RMS(Int)=  0.00093458
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00093458
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.58802  -0.00452  -0.01067   0.00684  -0.00383   3.58419
    R2        2.52091   0.00526   0.00336   0.00275   0.00610   2.52702
    R3        2.52369   0.00482   0.00488  -0.00190   0.00297   2.52667
    R4        2.51898   0.00565   0.00511  -0.00038   0.00473   2.52371
    R5        2.81450  -0.00712  -0.00878   0.01316   0.00571   2.82021
    R6        2.83262   0.00380  -0.00120   0.00307   0.00134   2.83397
    R7        2.79695   0.00324   0.00278   0.00551   0.00876   2.80571
    R8        6.76657  -0.00226  -0.00025   0.00235   0.00409   6.77066
    R9        8.78987  -0.00101  -0.04703   0.15366   0.10520   8.89507
   R10        4.66000  -0.00393   0.03211  -0.07929  -0.04680   4.61320
   R11        6.85224   0.00274   0.00579   0.06158   0.06647   6.91871
    A1        1.91965   0.00462   0.00668  -0.00351   0.00321   1.92287
    A2        1.89979   0.00518   0.00048   0.02183   0.02223   1.92201
    A3        1.90831   0.00323   0.00566  -0.00203   0.00367   1.91197
    A4        1.91532  -0.00511  -0.00525  -0.00629  -0.01161   1.90371
    A5        1.91181  -0.00404  -0.00394  -0.00649  -0.01028   1.90153
    A6        1.90886  -0.00385  -0.00393  -0.00336  -0.00739   1.90147
    A7        1.84522  -0.00439   0.00480  -0.04688  -0.04102   1.80420
    A8        1.81723  -0.00314  -0.00960   0.00759  -0.00170   1.81553
    A9        1.81496  -0.00142  -0.00547   0.01302   0.00793   1.82289
   A10        1.99773   0.00292  -0.00464   0.01032   0.00614   2.00386
   A11        1.99883   0.00305   0.00468   0.01357   0.01620   2.01503
   A12        1.96483   0.00121   0.00791  -0.00216   0.00552   1.97036
   A13        0.36824  -0.00010   0.01446  -0.05587  -0.04087   0.32737
   A14        0.56195   0.00034   0.00459  -0.00786  -0.00318   0.55878
   A15        0.74975   0.00117   0.00234  -0.01023  -0.00790   0.74184
   A16        4.08271  -0.00038  -0.01764   0.03588   0.01736   4.10007
   A17        2.61187  -0.00394   0.00718  -0.07996  -0.07395   2.53792
    D1       -0.97172   0.00022  -0.01125   0.01784   0.00549  -0.96623
    D2        1.13938   0.00000  -0.01893   0.01154  -0.00662   1.13276
    D3       -3.08298  -0.00055  -0.01609   0.01774   0.00216  -3.08083
    D4       -3.07067   0.00046  -0.00918   0.01414   0.00381  -3.06686
    D5       -0.95957   0.00024  -0.01686   0.00784  -0.00830  -0.96788
    D6        1.10125  -0.00031  -0.01402   0.01404   0.00047   1.10172
    D7        1.12823   0.00013  -0.00806   0.00641  -0.00288   1.12535
    D8       -3.04386  -0.00009  -0.01574   0.00011  -0.01499  -3.05885
    D9       -0.98304  -0.00064  -0.01290   0.00631  -0.00621  -0.98925
   D10        1.11105   0.00537  -0.02729   0.13597   0.11064   1.22169
   D11       -0.76490   0.00188   0.00790   0.01015   0.02048  -0.74442
   D12        0.09614   0.00300   0.02394  -0.06960  -0.04445   0.05170
         Item               Value     Threshold  Converged?
 Maximum Force            0.007115     0.000450     NO 
 RMS     Force            0.003293     0.000300     NO 
 Maximum Displacement     0.116334     0.001800     NO 
 RMS     Displacement     0.039770     0.001200     NO 
 Predicted change in Energy=-8.821056D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.986701   -0.003256   -0.112278
      2         16           0        0.777677   -0.006280    0.583651
      3          8           0        0.628461   -0.693988    1.899714
      4          8           0        1.569818   -0.766864   -0.437642
      5          8           0        1.151094    1.429061    0.652459
      6          9           0       -1.468799   -1.249931   -0.152211
      7          9           0       -0.992926    0.507415   -1.347951
      8          9           0       -1.773770    0.741285    0.668567
      9         30           0        3.440996   -0.014086   -1.812952
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.896670   0.000000
     3  O    2.670950   1.492390   0.000000
     4  O    2.687889   1.499671   2.520853   0.000000
     5  O    2.684497   1.484716   2.517167   2.487114   0.000000
     6  F    1.337241   2.671108   2.986297   3.089986   3.832536
     7  F    1.337054   2.670207   3.823558   3.003349   3.073742
     8  F    1.335491   2.660065   3.057195   3.831160   3.004684
     9  Zn   4.743091   3.582881   4.707071   2.441201   3.661226
                    6          7          8          9
     6  F    0.000000
     7  F    2.178191   0.000000
     8  F    2.175230   2.175031   0.000000
     9  Zn   5.328364   4.488636   5.824286   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.862479    0.601171   -0.000945
      2         16           0       -0.555959   -0.773723    0.004727
      3          8           0       -1.245184   -1.907666   -0.678185
      4          8           0        0.593929   -0.185429   -0.757297
      5          8           0       -0.248284   -0.986289    1.441575
      6          9           0       -2.281131    0.834326   -1.249377
      7          9           0       -1.347860    1.726856    0.504736
      8          9           0       -2.906376    0.228691    0.744088
      9         30           0        2.869495    0.276625   -0.003791
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.8838632           0.5064597           0.4694374
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       833.8405234995 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.862479      0.601171     -0.000945
    2   S      2    2.4900  1.000     -0.555959     -0.773723      0.004727
    3   O      3    1.5200  1.000     -1.245184     -1.907666     -0.678185
    4   O      4    1.5200  1.000      0.593929     -0.185429     -0.757297
    5   O      5    1.5200  1.000     -0.248284     -0.986289      1.441575
    6   F      6    1.7300  1.000     -2.281131      0.834326     -1.249377
    7   F      7    1.7300  1.000     -1.347860      1.726856      0.504736
    8   F      8    1.7300  1.000     -2.906376      0.228691      0.744088
    9  Zn      9    1.3900  1.000      2.869495      0.276625     -0.003791
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      833.8448759274 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  3.23D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999953   -0.007657    0.000590    0.005846 Ang=  -1.11 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2478843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.00D-15 for    737.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.66D-15 for    789    191.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.55D-15 for    737.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.66D-14 for    520    486.
 Error on total polarization charges =  0.03260
 SCF Done:  E(RB3LYP) =  -2740.56757469     A.U. after   11 cycles
            NFock= 11  Conv=0.26D-08     -V/T= 2.0038
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.73
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.012340601   -0.001087115    0.003293381
      2       16          -0.003916610    0.003804411    0.013995128
      3        8           0.001841900    0.003168486   -0.011893615
      4        8           0.005977362   -0.001942976   -0.005382168
      5        8          -0.002928279   -0.002165985    0.000359255
      6        9          -0.002420616   -0.003209310   -0.001096215
      7        9          -0.001331958    0.001260146   -0.004203802
      8        9          -0.003706941    0.002419789    0.002264938
      9       30          -0.005855459   -0.002247446    0.002663098
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013995128 RMS     0.005222117

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007862652 RMS     0.002608386
 Search for a local minimum.
 Step number  14 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   12   13   14
 DE= -1.12D-03 DEPred=-8.82D-04 R= 1.27D+00
 TightC=F SS=  1.41D+00  RLast= 2.08D-01 DXNew= 5.0454D+00 6.2471D-01
 Trust test= 1.27D+00 RLast= 2.08D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00344   0.00543   0.01054   0.06529   0.07660
     Eigenvalues ---    0.08962   0.09340   0.09791   0.19220   0.20019
     Eigenvalues ---    0.22931   0.24790   0.25250   0.31047   0.45009
     Eigenvalues ---    0.54748   0.55035   0.55854   0.59294   0.70364
     Eigenvalues ---    0.93543
 RFO step:  Lambda=-5.64953334D-03 EMin= 3.43990585D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.11364825 RMS(Int)=  0.07092251
 Iteration  2 RMS(Cart)=  0.05940249 RMS(Int)=  0.03133069
 Iteration  3 RMS(Cart)=  0.00861364 RMS(Int)=  0.02959772
 Iteration  4 RMS(Cart)=  0.00024685 RMS(Int)=  0.02959701
 Iteration  5 RMS(Cart)=  0.00001399 RMS(Int)=  0.02959701
 Iteration  6 RMS(Cart)=  0.00000097 RMS(Int)=  0.02959701
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.58419  -0.00453  -0.00767   0.01442   0.00675   3.59094
    R2        2.52702   0.00382   0.01221  -0.00447   0.00774   2.53475
    R3        2.52667   0.00449   0.00595  -0.00705  -0.00110   2.52556
    R4        2.52371   0.00484   0.00945  -0.00718   0.00228   2.52599
    R5        2.82021  -0.00786   0.01143   0.01118   0.09999   2.92020
    R6        2.83397   0.00362   0.00269   0.01950   0.04669   2.88065
    R7        2.80571  -0.00319   0.01752  -0.03452  -0.01724   2.78847
    R8        6.77066  -0.00003   0.00818   0.03782   0.06079   6.83145
    R9        8.89507  -0.00427   0.21041   0.24684   0.37658   9.27166
   R10        4.61320  -0.00432  -0.09360  -0.18662  -0.22231   4.39089
   R11        6.91871   0.00246   0.13294   0.12652   0.27291   7.19163
    A1        1.92287   0.00205   0.00643  -0.02266  -0.01638   1.90649
    A2        1.92201   0.00136   0.04445  -0.00334   0.04095   1.96296
    A3        1.91197   0.00142   0.00733  -0.01811  -0.01108   1.90089
    A4        1.90371  -0.00202  -0.02323   0.01512  -0.00813   1.89558
    A5        1.90153  -0.00145  -0.02055   0.01391  -0.00691   1.89462
    A6        1.90147  -0.00143  -0.01478   0.01583   0.00074   1.90221
    A7        1.80420   0.00127  -0.08204   0.00866  -0.04517   1.75903
    A8        1.81553  -0.00246  -0.00341   0.02591   0.00201   1.81754
    A9        1.82289  -0.00136   0.01585   0.02840   0.06136   1.88424
   A10        2.00386   0.00102   0.01227   0.00561   0.06423   2.06809
   A11        2.01503   0.00062   0.03239  -0.01283  -0.01059   2.00444
   A12        1.97036   0.00028   0.01105  -0.04107  -0.06484   1.90551
   A13        0.32737  -0.00051  -0.08173  -0.12614  -0.16816   0.15921
   A14        0.55878  -0.00078  -0.00635  -0.02618  -0.02106   0.53772
   A15        0.74184  -0.00032  -0.01580  -0.04151  -0.07557   0.66628
   A16        4.10007   0.00266   0.03473   0.13372   0.11039   4.21047
   A17        2.53792  -0.00280  -0.14790  -0.15864  -0.29769   2.24023
    D1       -0.96623  -0.00022   0.01098   0.02948   0.01654  -0.94969
    D2        1.13276   0.00042  -0.01324   0.05034   0.06925   1.20201
    D3       -3.08083  -0.00090   0.00431   0.02768   0.02355  -3.05728
    D4       -3.06686   0.00011   0.00762   0.02731   0.01116  -3.05570
    D5       -0.96788   0.00075  -0.01660   0.04818   0.06387  -0.90401
    D6        1.10172  -0.00057   0.00095   0.02551   0.01817   1.11989
    D7        1.12535   0.00015  -0.00576   0.02121  -0.00840   1.11695
    D8       -3.05885   0.00079  -0.02998   0.04208   0.04431  -3.01454
    D9       -0.98925  -0.00053  -0.01243   0.01942  -0.00139  -0.99064
   D10        1.22169   0.00426   0.22129   0.30312   0.54969   1.77138
   D11       -0.74442   0.00111   0.04096   0.00679   0.07837  -0.66605
   D12        0.05170   0.00026  -0.08889  -0.20416  -0.27526  -0.22357
         Item               Value     Threshold  Converged?
 Maximum Force            0.007863     0.000450     NO 
 RMS     Force            0.002608     0.000300     NO 
 Maximum Displacement     0.584392     0.001800     NO 
 RMS     Displacement     0.175029     0.001200     NO 
 Predicted change in Energy=-2.150858D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.917712   -0.002133   -0.159718
      2         16           0        0.784735    0.023259    0.684053
      3          8           0        0.462845   -0.708034    2.006759
      4          8           0        1.707487   -0.659932   -0.318694
      5          8           0        1.195004    1.432229    0.838532
      6          9           0       -1.363338   -1.265950   -0.217683
      7          9           0       -0.880517    0.494264   -1.400024
      8          9           0       -1.774405    0.717819    0.571382
      9         30           0        3.131749   -0.088166   -2.063252
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.900243   0.000000
     3  O    2.664181   1.545301   0.000000
     4  O    2.711023   1.524377   2.638027   0.000000
     5  O    2.741800   1.475595   2.545886   2.445189   0.000000
     6  F    1.341334   2.662594   2.931613   3.131681   3.865343
     7  F    1.336470   2.708928   3.854389   3.033020   3.193540
     8  F    1.336697   2.654111   3.016397   3.848897   3.065801
     9  Zn   4.475375   3.615048   4.906351   2.323557   3.805645
                    6          7          8          9
     6  F    0.000000
     7  F    2.174719   0.000000
     8  F    2.174153   2.176109   0.000000
     9  Zn   4.999911   4.108209   5.626833   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.670271    0.733808    0.021126
      2         16           0       -0.653619   -0.871478    0.001158
      3          8           0       -1.603417   -1.805560   -0.781995
      4          8           0        0.666396   -0.468175   -0.645860
      5          8           0       -0.405828   -1.270532    1.399991
      6          9           0       -2.000703    1.063239   -1.236439
      7          9           0       -1.002768    1.754378    0.567960
      8          9           0       -2.793440    0.526724    0.715653
      9         30           0        2.779817    0.259862   -0.011564
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.7168133           0.5445847           0.4873758
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       836.2734896132 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.670271      0.733808      0.021126
    2   S      2    2.4900  1.000     -0.653619     -0.871478      0.001158
    3   O      3    1.5200  1.000     -1.603417     -1.805560     -0.781995
    4   O      4    1.5200  1.000      0.666396     -0.468175     -0.645860
    5   O      5    1.5200  1.000     -0.405828     -1.270532      1.399991
    6   F      6    1.7300  1.000     -2.000703      1.063239     -1.236439
    7   F      7    1.7300  1.000     -1.002768      1.754378      0.567960
    8   F      8    1.7300  1.000     -2.793440      0.526724      0.715653
    9  Zn      9    1.3900  1.000      2.779817      0.259862     -0.011564
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      836.2778521957 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.99D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999286   -0.019896    0.001802    0.032082 Ang=  -4.33 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2462508.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.22D-15 for    361.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for    744    215.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.44D-15 for    361.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.33D-15 for    756    234.
 Error on total polarization charges =  0.03275
 SCF Done:  E(RB3LYP) =  -2740.56314452     A.U. after   12 cycles
            NFock= 12  Conv=0.51D-08     -V/T= 2.0038
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.74
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.004225975   -0.002885268    0.003728141
      2       16           0.004774095   -0.018832189    0.025336712
      3        8           0.016831124    0.018284568   -0.050036298
      4        8          -0.011963184   -0.006372724    0.008566084
      5        8          -0.008113208    0.007608819    0.004054554
      6        9           0.000192454   -0.000933157   -0.001235334
      7        9           0.002584917    0.001746445   -0.001063585
      8        9          -0.002297509    0.002793862    0.000992667
      9       30          -0.006234664   -0.001410356    0.009657059
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.050036298 RMS     0.013248995

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.031737066 RMS     0.007309799
 Search for a local minimum.
 Step number  15 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   12   13   15   14
 DE=  4.43D-03 DEPred=-2.15D-03 R=-2.06D+00
 Trust test=-2.06D+00 RLast= 9.11D-01 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00492   0.00857   0.01258   0.02835   0.08337
     Eigenvalues ---    0.08615   0.09399   0.10088   0.16794   0.17798
     Eigenvalues ---    0.22564   0.24735   0.25123   0.31470   0.42440
     Eigenvalues ---    0.45437   0.54322   0.55053   0.55424   0.64133
     Eigenvalues ---    0.85948
 RFO step:  Lambda=-2.36787499D-03 EMin= 4.91699377D-03
 Quartic linear search produced a step of -0.73238.
 Iteration  1 RMS(Cart)=  0.07996063 RMS(Int)=  0.03393122
 Iteration  2 RMS(Cart)=  0.02495207 RMS(Int)=  0.00910530
 Iteration  3 RMS(Cart)=  0.00125487 RMS(Int)=  0.00902561
 Iteration  4 RMS(Cart)=  0.00003784 RMS(Int)=  0.00902555
 Iteration  5 RMS(Cart)=  0.00000124 RMS(Int)=  0.00902555
 Iteration  6 RMS(Cart)=  0.00000004 RMS(Int)=  0.00902555
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.59094  -0.00543  -0.00494  -0.02793  -0.03288   3.55806
    R2        2.53475   0.00089  -0.00567   0.01188   0.00621   2.54097
    R3        2.52556   0.00161   0.00081   0.00942   0.01023   2.53579
    R4        2.52599   0.00357  -0.00167   0.01262   0.01095   2.53694
    R5        2.92020  -0.03174  -0.07323  -0.00398  -0.09962   2.82058
    R6        2.88065  -0.00638  -0.03419   0.00912  -0.02776   2.85290
    R7        2.78847   0.00403   0.01262   0.00203   0.01402   2.80249
    R8        6.83145   0.00013  -0.04452  -0.08371  -0.13497   6.69649
    R9        9.27166  -0.02529  -0.27580  -0.08524  -0.33808   8.93358
   R10        4.39089   0.00896   0.16282  -0.12344   0.02502   4.41590
   R11        7.19163   0.00595  -0.19987   0.02452  -0.17877   7.01285
    A1        1.90649   0.00105   0.01199   0.00467   0.01663   1.92312
    A2        1.96296  -0.00534  -0.02999   0.02144  -0.00851   1.95444
    A3        1.90089   0.00161   0.00812   0.00671   0.01487   1.91576
    A4        1.89558   0.00153   0.00595  -0.01455  -0.00864   1.88694
    A5        1.89462   0.00051   0.00506  -0.00928  -0.00424   1.89037
    A6        1.90221   0.00081  -0.00054  -0.01006  -0.01048   1.89172
    A7        1.75903   0.00027   0.03308  -0.02396  -0.00187   1.75716
    A8        1.81754  -0.00494  -0.00147  -0.01926  -0.01510   1.80244
    A9        1.88424  -0.00703  -0.04494   0.00350  -0.04650   1.83775
   A10        2.06809   0.00128  -0.04704  -0.00289  -0.06476   2.00333
   A11        2.00444   0.00161   0.00776   0.01930   0.03726   2.04170
   A12        1.90551   0.00601   0.04749   0.01513   0.07271   1.97823
   A13        0.15921   0.00208   0.12316  -0.02583   0.08969   0.24890
   A14        0.53772  -0.00055   0.01542   0.01222   0.02459   0.56231
   A15        0.66628   0.00130   0.05534  -0.00464   0.05892   0.72520
   A16        4.21047   0.00217  -0.08085  -0.02375  -0.08587   4.12460
   A17        2.24023  -0.00047   0.21802  -0.10202   0.11355   2.35379
    D1       -0.94969  -0.00127  -0.01211   0.01594   0.01148  -0.93821
    D2        1.20201  -0.00169  -0.05072  -0.00503  -0.06564   1.13636
    D3       -3.05728  -0.00031  -0.01724   0.00443  -0.01057  -3.06785
    D4       -3.05570  -0.00045  -0.00817   0.01715   0.01659  -3.03912
    D5       -0.90401  -0.00087  -0.04678  -0.00382  -0.06053  -0.96454
    D6        1.11989   0.00051  -0.01331   0.00564  -0.00546   1.11443
    D7        1.11695   0.00088   0.00615   0.01135   0.02519   1.14214
    D8       -3.01454   0.00047  -0.03245  -0.00962  -0.05193  -3.06647
    D9       -0.99064   0.00184   0.00102  -0.00016   0.00314  -0.98750
   D10        1.77138   0.00352  -0.40258   0.12504  -0.29349   1.47790
   D11       -0.66605   0.00240  -0.05740   0.06494  -0.00332  -0.66937
   D12       -0.22357   0.00910   0.20160  -0.02007   0.17909  -0.04448
         Item               Value     Threshold  Converged?
 Maximum Force            0.031737     0.000450     NO 
 RMS     Force            0.007310     0.000300     NO 
 Maximum Displacement     0.300895     0.001800     NO 
 RMS     Displacement     0.096539     0.001200     NO 
 Predicted change in Energy=-2.329036D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.931358    0.000053   -0.126342
      2         16           0        0.792751    0.022805    0.629985
      3          8           0        0.544723   -0.710860    1.905928
      4          8           0        1.624616   -0.729047   -0.380896
      5          8           0        1.153732    1.457164    0.737840
      6          9           0       -1.396030   -1.260397   -0.184273
      7          9           0       -0.941345    0.505913   -1.369183
      8          9           0       -1.769496    0.724097    0.632322
      9         30           0        3.268258   -0.066372   -1.904025
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.882844   0.000000
     3  O    2.610429   1.492586   0.000000
     4  O    2.670092   1.509690   2.529045   0.000000
     5  O    2.686556   1.483013   2.536858   2.500564   0.000000
     6  F    1.344622   2.664655   2.904729   3.073321   3.838843
     7  F    1.341881   2.690197   3.796747   3.014298   3.119899
     8  F    1.342493   2.656488   3.006125   3.828608   3.015590
     9  Zn   4.560849   3.543628   4.727447   2.336796   3.711043
                    6          7          8          9
     6  F    0.000000
     7  F    2.174994   0.000000
     8  F    2.178191   2.177030   0.000000
     9  Zn   5.112615   4.281860   5.695337   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.753474    0.641884    0.012148
      2         16           0       -0.575607   -0.827032    0.008061
      3          8           0       -1.376026   -1.821191   -0.765753
      4          8           0        0.639713   -0.294757   -0.712247
      5          8           0       -0.324942   -1.131454    1.437684
      6          9           0       -2.121502    0.945024   -1.245099
      7          9           0       -1.193992    1.732805    0.557600
      8          9           0       -2.857255    0.336760    0.712757
      9         30           0        2.792511    0.274304   -0.003555
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.8166763           0.5332711           0.4884088
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       840.3893135345 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.753474      0.641884      0.012148
    2   S      2    2.4900  1.000     -0.575607     -0.827032      0.008061
    3   O      3    1.5200  1.000     -1.376026     -1.821191     -0.765753
    4   O      4    1.5200  1.000      0.639713     -0.294757     -0.712247
    5   O      5    1.5200  1.000     -0.324942     -1.131454      1.437684
    6   F      6    1.7300  1.000     -2.121502      0.945024     -1.245099
    7   F      7    1.7300  1.000     -1.193992      1.732805      0.557600
    8   F      8    1.7300  1.000     -2.857255      0.336760      0.712757
    9  Zn      9    1.3900  1.000      2.792511      0.274304     -0.003555
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      840.3936333540 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  3.02D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Lowest energy guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999800   -0.015312    0.002431    0.012615 Ang=  -2.29 deg.
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999796    0.005124    0.000850   -0.019544 Ang=   2.32 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2473392.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    375.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.40D-15 for    660    375.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.33D-15 for    375.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.93D-15 for    665    243.
 Error on total polarization charges =  0.03197
 SCF Done:  E(RB3LYP) =  -2740.56977066     A.U. after   11 cycles
            NFock= 11  Conv=0.87D-08     -V/T= 2.0038
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.71
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000891858   -0.000794785   -0.001740937
      2       16          -0.005568419   -0.001728883    0.007063434
      3        8           0.008746690    0.006421652   -0.011374008
      4        8           0.005134265    0.003001961   -0.000891340
      5        8          -0.002050123   -0.004956261    0.001301278
      6        9           0.000900873    0.000368027    0.000031465
      7        9           0.001802751    0.001243241   -0.000767705
      8        9           0.000059357    0.000661966    0.000530320
      9       30          -0.008133537   -0.004216919    0.005847494
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011374008 RMS     0.004419110

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008663344 RMS     0.003055056
 Search for a local minimum.
 Step number  16 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   15   14   16
 DE= -2.20D-03 DEPred=-2.33D-03 R= 9.43D-01
 TightC=F SS=  1.41D+00  RLast= 4.30D-01 DXNew= 2.5227D+00 1.2902D+00
 Trust test= 9.43D-01 RLast= 4.30D-01 DXMaxT set to 1.50D+00
 ITU=  1 -1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00327   0.00543   0.00983   0.03095   0.08625
     Eigenvalues ---    0.08958   0.09215   0.10045   0.17437   0.20626
     Eigenvalues ---    0.24342   0.25156   0.26274   0.34762   0.39107
     Eigenvalues ---    0.46012   0.53492   0.55057   0.55504   0.71432
     Eigenvalues ---    0.86179
 RFO step:  Lambda=-8.26944201D-03 EMin= 3.27077868D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.10617533 RMS(Int)=  0.12321676
 Iteration  2 RMS(Cart)=  0.07394733 RMS(Int)=  0.06927267
 Iteration  3 RMS(Cart)=  0.03762511 RMS(Int)=  0.04246797
 Iteration  4 RMS(Cart)=  0.01404508 RMS(Int)=  0.03688091
 Iteration  5 RMS(Cart)=  0.00059523 RMS(Int)=  0.03687401
 Iteration  6 RMS(Cart)=  0.00004514 RMS(Int)=  0.03687398
 Iteration  7 RMS(Cart)=  0.00000398 RMS(Int)=  0.03687398
 Iteration  8 RMS(Cart)=  0.00000030 RMS(Int)=  0.03687398
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55806  -0.00082  -0.05226   0.00474  -0.04752   3.51054
    R2        2.54097  -0.00062   0.02790  -0.00603   0.02187   2.56283
    R3        2.53579   0.00125   0.01825  -0.00829   0.00996   2.54575
    R4        2.53694   0.00054   0.02646  -0.00863   0.01783   2.55478
    R5        2.82058  -0.00666   0.00074  -0.01201   0.08111   2.90169
    R6        2.85290  -0.00120   0.03786   0.00655   0.07414   2.92704
    R7        2.80249  -0.00590  -0.00644  -0.00541  -0.00997   2.79252
    R8        6.69649   0.00005  -0.14836  -0.18819  -0.30692   6.38957
    R9        8.93358  -0.00866   0.07701  -0.18011  -0.19928   8.73429
   R10        4.41590  -0.00529  -0.39459  -0.31047  -0.64190   3.77400
   R11        7.01285   0.00340   0.18828  -0.03858   0.15696   7.16981
    A1        1.92312  -0.00017   0.00050  -0.00621  -0.00580   1.91732
    A2        1.95444  -0.00363   0.06486  -0.00191   0.06224   2.01668
    A3        1.91576   0.00016   0.00757  -0.00224   0.00467   1.92043
    A4        1.88694   0.00172  -0.03353   0.00493  -0.02879   1.85815
    A5        1.89037   0.00080  -0.02232   0.00363  -0.01865   1.87172
    A6        1.89172   0.00130  -0.01949   0.00221  -0.01841   1.87331
    A7        1.75716   0.00793  -0.09409   0.01954  -0.03083   1.72633
    A8        1.80244  -0.00081  -0.02619   0.00170  -0.08183   1.72061
    A9        1.83775  -0.00109   0.02972   0.01149   0.05441   1.89216
   A10        2.00333  -0.00131  -0.00105  -0.01503   0.04037   2.04370
   A11        2.04170  -0.00184   0.05334   0.00733   0.02408   2.06578
   A12        1.97823  -0.00131   0.01574  -0.01648  -0.02400   1.95423
   A13        0.24890  -0.00240  -0.15694  -0.06283  -0.18860   0.06030
   A14        0.56231  -0.00109   0.00707   0.01496   0.03190   0.59421
   A15        0.72520  -0.00266  -0.03329  -0.01128  -0.07781   0.64738
   A16        4.12460   0.00587   0.04905   0.02879  -0.01024   4.11436
   A17        2.35379  -0.00193  -0.36826  -0.13539  -0.45878   1.89501
    D1       -0.93821  -0.00083   0.05603  -0.01138   0.01722  -0.92100
    D2        1.13636   0.00043   0.00721  -0.01979   0.02544   1.16181
    D3       -3.06785  -0.00185   0.02596  -0.03263  -0.01708  -3.08493
    D4       -3.03912  -0.00048   0.05549  -0.01211   0.01612  -3.02300
    D5       -0.96454   0.00078   0.00667  -0.02052   0.02435  -0.94019
    D6        1.11443  -0.00150   0.02542  -0.03336  -0.01817   1.09626
    D7        1.14214   0.00014   0.03358  -0.01213  -0.00634   1.13579
    D8       -3.06647   0.00140  -0.01524  -0.02054   0.00188  -3.06459
    D9       -0.98750  -0.00088   0.00351  -0.03338  -0.04064  -1.02814
   D10        1.47790   0.00053   0.51241   0.17841   0.70270   2.18060
   D11       -0.66937  -0.00039   0.15010   0.05236   0.22010  -0.44927
   D12       -0.04448  -0.00474  -0.19235  -0.10273  -0.26292  -0.30740
         Item               Value     Threshold  Converged?
 Maximum Force            0.008663     0.000450     NO 
 RMS     Force            0.003055     0.000300     NO 
 Maximum Displacement     0.944508     0.001800     NO 
 RMS     Displacement     0.217053     0.001200     NO 
 Predicted change in Energy=-2.152630D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.802919    0.009406   -0.173627
      2         16           0        0.815109    0.098541    0.734717
      3          8           0        0.443646   -0.741399    1.965285
      4          8           0        1.716129   -0.572465   -0.331620
      5          8           0        1.160578    1.521399    0.934297
      6          9           0       -1.183977   -1.285007   -0.309824
      7          9           0       -0.804038    0.540044   -1.411869
      8          9           0       -1.767124    0.638535    0.535046
      9         30           0        2.768446   -0.265698   -2.001049
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.857700   0.000000
     3  O    2.587001   1.535506   0.000000
     4  O    2.590200   1.548922   2.631259   0.000000
     5  O    2.714579   1.477736   2.587891   2.509073   0.000000
     6  F    1.356193   2.646057   2.849699   2.986437   3.862731
     7  F    1.347153   2.724774   3.821515   2.959029   3.213607
     8  F    1.351929   2.645636   2.972759   3.788229   3.083875
     9  Zn   4.021169   3.381215   4.621990   1.997115   3.794102
                    6          7          8          9
     6  F    0.000000
     7  F    2.165564   0.000000
     8  F    2.180339   2.174331   0.000000
     9  Zn   4.418245   3.709312   5.274543   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.455148    0.741205    0.043643
      2         16           0       -0.641144   -0.928299    0.008958
      3          8           0       -1.582224   -1.631271   -0.979969
      4          8           0        0.747888   -0.497215   -0.523881
      5          8           0       -0.567656   -1.440596    1.393103
      6          9           0       -1.602538    1.208137   -1.221074
      7          9           0       -0.795063    1.695276    0.728374
      8          9           0       -2.691762    0.642413    0.580986
      9         30           0        2.533647    0.234859   -0.010459
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6674446           0.6340376           0.5560462
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       864.8378214568 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.455148      0.741205      0.043643
    2   S      2    2.4900  1.000     -0.641144     -0.928299      0.008958
    3   O      3    1.5200  1.000     -1.582224     -1.631271     -0.979969
    4   O      4    1.5200  1.000      0.747888     -0.497215     -0.523881
    5   O      5    1.5200  1.000     -0.567656     -1.440596      1.393103
    6   F      6    1.7300  1.000     -1.602538      1.208137     -1.221074
    7   F      7    1.7300  1.000     -0.795063      1.695276      0.728374
    8   F      8    1.7300  1.000     -2.691762      0.642413      0.580986
    9  Zn      9    1.3900  1.000      2.533647      0.234859     -0.010459
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      864.8420859756 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.35D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.998568   -0.036964    0.010417    0.037239 Ang=  -6.13 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2392347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.78D-15 for    723.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.45D-15 for    748    304.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.55D-15 for    723.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.53D-15 for    204     92.
 Error on total polarization charges =  0.03054
 SCF Done:  E(RB3LYP) =  -2740.56612017     A.U. after   13 cycles
            NFock= 13  Conv=0.52D-08     -V/T= 2.0038
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.68
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.029494506   -0.003651535   -0.009276327
      2       16          -0.000828369   -0.026842296    0.008373066
      3        8           0.026102455    0.027312394   -0.042758578
      4        8          -0.012691249    0.000291794    0.030735224
      5        8          -0.003903569   -0.007839114    0.003640290
      6        9           0.006252257    0.005761174    0.002969979
      7        9           0.009260940    0.002016650    0.006250755
      8        9           0.006126826   -0.000314160   -0.000066723
      9       30          -0.000824784    0.003265093    0.000132314
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.042758578 RMS     0.015481134

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.032241369 RMS     0.009104389
 Search for a local minimum.
 Step number  17 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   15   14   17   16
 DE=  3.65D-03 DEPred=-2.15D-03 R=-1.70D+00
 Trust test=-1.70D+00 RLast= 1.21D+00 DXMaxT set to 7.50D-01
 ITU= -1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00333   0.00651   0.00711   0.02653   0.07986
     Eigenvalues ---    0.09139   0.09647   0.10554   0.16574   0.17767
     Eigenvalues ---    0.24288   0.25102   0.26776   0.29298   0.39675
     Eigenvalues ---    0.42389   0.54079   0.55058   0.55596   0.68868
     Eigenvalues ---    0.86373
 RFO step:  Lambda=-5.55911245D-03 EMin= 3.32779508D-03
 Quartic linear search produced a step of -0.60053.
 Iteration  1 RMS(Cart)=  0.09908589 RMS(Int)=  0.01768971
 Iteration  2 RMS(Cart)=  0.01482342 RMS(Int)=  0.01178992
 Iteration  3 RMS(Cart)=  0.00019484 RMS(Int)=  0.01178512
 Iteration  4 RMS(Cart)=  0.00001081 RMS(Int)=  0.01178512
 Iteration  5 RMS(Cart)=  0.00000018 RMS(Int)=  0.01178512
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.51054   0.00681   0.02853   0.00793   0.03646   3.54701
    R2        2.56283  -0.00762  -0.01313  -0.00810  -0.02124   2.54160
    R3        2.54575  -0.00486  -0.00598  -0.00796  -0.01394   2.53181
    R4        2.55478  -0.00457  -0.01071  -0.00737  -0.01808   2.53670
    R5        2.90169  -0.03224  -0.04871  -0.06768  -0.14287   2.75881
    R6        2.92704  -0.01463  -0.04452  -0.00256  -0.04008   2.88696
    R7        2.79252  -0.00814   0.00599  -0.02317  -0.01564   2.77688
    R8        6.38957   0.00387   0.18431  -0.19839  -0.02634   6.36323
    R9        8.73429  -0.02538   0.11968  -0.29943  -0.15611   8.57819
   R10        3.77400   0.01936   0.38548  -0.18551   0.19485   3.96885
   R11        7.16981   0.00130  -0.09426  -0.13427  -0.23660   6.93322
    A1        1.91732  -0.00380   0.00348  -0.00266   0.00079   1.91811
    A2        2.01668  -0.01585  -0.03737  -0.01005  -0.04741   1.96927
    A3        1.92043  -0.00231  -0.00280   0.00247  -0.00028   1.92015
    A4        1.85815   0.01027   0.01729   0.00672   0.02395   1.88209
    A5        1.87172   0.00540   0.01120   0.00252   0.01372   1.88544
    A6        1.87331   0.00824   0.01106   0.00199   0.01314   1.88645
    A7        1.72633   0.00781   0.01851   0.00750   0.01420   1.74053
    A8        1.72061   0.00375   0.04914   0.01104   0.08409   1.80469
    A9        1.89216  -0.00485  -0.03268  -0.00934  -0.04896   1.84320
   A10        2.04370  -0.00287  -0.02424  -0.03825  -0.07498   1.96872
   A11        2.06578  -0.00345  -0.01446   0.01268   0.00245   2.06823
   A12        1.95423   0.00169   0.01441   0.01717   0.03742   1.99165
   A13        0.06030   0.00069   0.11326  -0.00836   0.09993   0.16023
   A14        0.59421  -0.00354  -0.01916   0.01526  -0.00697   0.58724
   A15        0.64738  -0.00274   0.04673   0.01394   0.07672   0.72411
   A16        4.11436   0.00696   0.00615  -0.02531   0.00919   4.12355
   A17        1.89501   0.00933   0.27551  -0.02120   0.22853   2.12354
    D1       -0.92100  -0.00178  -0.01034   0.01501   0.00701  -0.91399
    D2        1.16181  -0.00175  -0.01528  -0.02010  -0.04383   1.11797
    D3       -3.08493   0.00018   0.01026   0.00071   0.01713  -3.06780
    D4       -3.02300  -0.00124  -0.00968   0.01527   0.00787  -3.01513
    D5       -0.94019  -0.00121  -0.01462  -0.01984  -0.04297  -0.98317
    D6        1.09626   0.00072   0.01091   0.00097   0.01799   1.11425
    D7        1.13579   0.00114   0.00381   0.01797   0.02412   1.15992
    D8       -3.06459   0.00117  -0.00113  -0.01714  -0.02671  -3.09130
    D9       -1.02814   0.00310   0.02440   0.00367   0.03425  -0.99389
   D10        2.18060   0.00121  -0.42200   0.24409  -0.19475   1.98585
   D11       -0.44927  -0.00538  -0.13218   0.01962  -0.10156  -0.55083
   D12       -0.30740  -0.00283   0.15789  -0.02517   0.10982  -0.19758
         Item               Value     Threshold  Converged?
 Maximum Force            0.032241     0.000450     NO 
 RMS     Force            0.009104     0.000300     NO 
 Maximum Displacement     0.364713     0.001800     NO 
 RMS     Displacement     0.111305     0.001200     NO 
 Predicted change in Energy=-5.427149D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.872443    0.005902   -0.153049
      2         16           0        0.812093    0.058193    0.673213
      3          8           0        0.521751   -0.718878    1.874534
      4          8           0        1.712359   -0.687041   -0.310683
      5          8           0        1.135615    1.483905    0.821506
      6          9           0       -1.296481   -1.266928   -0.247927
      7          9           0       -0.862770    0.528262   -1.386760
      8          9           0       -1.765718    0.687732    0.581189
      9         30           0        2.961444   -0.147790   -1.910665
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.876994   0.000000
     3  O    2.565185   1.459901   0.000000
     4  O    2.680712   1.527712   2.488721   0.000000
     5  O    2.677041   1.469460   2.517529   2.515450   0.000000
     6  F    1.344956   2.655284   2.848011   3.064853   3.824377
     7  F    1.339775   2.696224   3.756101   3.044042   3.127816
     8  F    1.342362   2.655165   2.980572   3.844796   3.018175
     9  Zn   4.220370   3.367279   4.539381   2.100225   3.668902
                    6          7          8          9
     6  F    0.000000
     7  F    2.169736   0.000000
     8  F    2.174468   2.171075   0.000000
     9  Zn   4.706069   3.918690   5.408650   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.605414    0.677918    0.018199
      2         16           0       -0.561532   -0.882018    0.014232
      3          8           0       -1.382610   -1.726004   -0.848802
      4          8           0        0.737519   -0.437060   -0.655382
      5          8           0       -0.410252   -1.260077    1.426145
      6          9           0       -1.876241    1.050727   -1.245357
      7          9           0       -1.001355    1.706102    0.628893
      8          9           0       -2.771370    0.448954    0.642744
      9         30           0        2.596681    0.285929    0.001696
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.7579177           0.6005290           0.5390619
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       862.2522245689 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.605414      0.677918      0.018199
    2   S      2    2.4900  1.000     -0.561532     -0.882018      0.014232
    3   O      3    1.5200  1.000     -1.382610     -1.726004     -0.848802
    4   O      4    1.5200  1.000      0.737519     -0.437060     -0.655382
    5   O      5    1.5200  1.000     -0.410252     -1.260077      1.426145
    6   F      6    1.7300  1.000     -1.876241      1.050727     -1.245357
    7   F      7    1.7300  1.000     -1.001355      1.706102      0.628893
    8   F      8    1.7300  1.000     -2.771370      0.448954      0.642744
    9  Zn      9    1.3900  1.000      2.596681      0.285929      0.001696
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      862.2565308868 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.57D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Lowest energy guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999826   -0.014226    0.006239    0.010367 Ang=  -2.14 deg.
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999374    0.022175   -0.004347   -0.027230 Ang=   4.06 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2376300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.78D-15 for    753.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.76D-15 for    202     86.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.22D-15 for    224.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.66D-15 for    648    268.
 Error on total polarization charges =  0.03074
 SCF Done:  E(RB3LYP) =  -2740.57385995     A.U. after   12 cycles
            NFock= 12  Conv=0.62D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.70
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.004428394   -0.001607335   -0.005065634
      2       16          -0.002752403   -0.004987009   -0.020535346
      3        8           0.005903972   -0.007316794    0.016084597
      4        8          -0.000835703    0.007910779    0.001630163
      5        8           0.002427824    0.003772778    0.001180422
      6        9           0.001367121   -0.000627121    0.000394877
      7        9           0.003302013    0.002590472   -0.002632404
      8        9           0.001029001    0.001348118    0.002139104
      9       30          -0.006013432   -0.001083889    0.006804221
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020535346 RMS     0.006249779

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014587027 RMS     0.004440447
 Search for a local minimum.
 Step number  18 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   16   18
 DE= -4.09D-03 DEPred=-5.43D-03 R= 7.53D-01
 TightC=F SS=  1.41D+00  RLast= 9.01D-01 DXNew= 1.2613D+00 2.7032D+00
 Trust test= 7.53D-01 RLast= 9.01D-01 DXMaxT set to 1.26D+00
 ITU=  1 -1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00245   0.00657   0.00826   0.02563   0.08476
     Eigenvalues ---    0.09194   0.09609   0.11034   0.17529   0.19026
     Eigenvalues ---    0.23780   0.25111   0.25875   0.29276   0.42633
     Eigenvalues ---    0.45485   0.54601   0.55073   0.57166   0.73439
     Eigenvalues ---    0.98172
 RFO step:  Lambda=-7.52683945D-03 EMin= 2.44905353D-03
 Quartic linear search produced a step of  1.45176.
 Iteration  1 RMS(Cart)=  0.06883491 RMS(Int)=  0.17541309
 Iteration  2 RMS(Cart)=  0.05501626 RMS(Int)=  0.10983056
 Iteration  3 RMS(Cart)=  0.04147113 RMS(Int)=  0.05509760
 Iteration  4 RMS(Cart)=  0.02462127 RMS(Int)=  0.03733939
 Iteration  5 RMS(Cart)=  0.00180199 RMS(Int)=  0.03721322
 Iteration  6 RMS(Cart)=  0.00029219 RMS(Int)=  0.03721249
 Iteration  7 RMS(Cart)=  0.00001738 RMS(Int)=  0.03721248
 Iteration  8 RMS(Cart)=  0.00000487 RMS(Int)=  0.03721248
 Iteration  9 RMS(Cart)=  0.00000046 RMS(Int)=  0.03721248
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.54701   0.00112  -0.01605   0.02898   0.01293   3.55993
    R2        2.54160   0.00005   0.00092  -0.00309  -0.00217   2.53943
    R3        2.53181   0.00352  -0.00578  -0.00344  -0.00922   2.52258
    R4        2.53670   0.00119  -0.00036  -0.00571  -0.00606   2.53063
    R5        2.75881   0.01459  -0.08967   0.06345   0.03278   2.79160
    R6        2.88696  -0.00561   0.04944   0.00420   0.04487   2.93183
    R7        2.77688   0.00358  -0.03718   0.01176  -0.02442   2.75245
    R8        6.36323  -0.00671  -0.48380  -0.14670  -0.59702   5.76622
    R9        8.57819   0.00034  -0.51595  -0.08923  -0.66376   7.91442
   R10        3.96885  -0.00443  -0.64902  -0.16935  -0.79666   3.17219
   R11        6.93322   0.00093  -0.11561  -0.10617  -0.21285   6.72037
    A1        1.91811  -0.00063  -0.00727  -0.01906  -0.02655   1.89156
    A2        1.96927  -0.00537   0.02153  -0.00330   0.01832   1.98759
    A3        1.92015  -0.00292   0.00637  -0.03104  -0.02495   1.89519
    A4        1.88209   0.00329  -0.00704   0.02103   0.01415   1.89625
    A5        1.88544   0.00256  -0.00716   0.01427   0.00646   1.89190
    A6        1.88645   0.00356  -0.00765   0.02050   0.01287   1.89933
    A7        1.74053   0.01286  -0.02414   0.01366   0.01833   1.75887
    A8        1.80469  -0.00133   0.00328  -0.00375  -0.08586   1.71884
    A9        1.84320  -0.00170   0.00791   0.03389   0.06698   1.91017
   A10        1.96872  -0.00427  -0.05025  -0.00485  -0.01055   1.95817
   A11        2.06823  -0.00211   0.03852  -0.00661   0.01042   2.07865
   A12        1.99165  -0.00082   0.01949  -0.02087  -0.00549   1.98616
   A13        0.16023  -0.00339  -0.12872  -0.02193  -0.10260   0.05763
   A14        0.58724   0.00180   0.03620   0.01490   0.05847   0.64571
   A15        0.72411  -0.00129  -0.00159   0.00679  -0.02162   0.70248
   A16        4.12355   0.00884  -0.00152   0.01314  -0.05860   4.06496
   A17        2.12354  -0.00104  -0.33426  -0.05441  -0.29394   1.82960
    D1       -0.91399   0.00084   0.03517   0.06796   0.09326  -0.82073
    D2        1.11797   0.00037  -0.02670   0.06639   0.06243   1.18040
    D3       -3.06780  -0.00192   0.00008   0.05598   0.04253  -3.02527
    D4       -3.01513   0.00067   0.03482   0.05674   0.08195  -2.93319
    D5       -0.98317   0.00020  -0.02704   0.05517   0.05111  -0.93205
    D6        1.11425  -0.00209  -0.00027   0.04475   0.03121   1.14546
    D7        1.15992   0.00181   0.02581   0.05472   0.07108   1.23100
    D8       -3.09130   0.00134  -0.03605   0.05315   0.04024  -3.05106
    D9       -0.99389  -0.00095  -0.00928   0.04274   0.02035  -0.97354
   D10        1.98585  -0.00285   0.73743   0.15153   0.90601   2.89186
   D11       -0.55083  -0.00170   0.17210   0.00246   0.12156  -0.42927
   D12       -0.19758  -0.00824  -0.22227  -0.06788  -0.17599  -0.37357
         Item               Value     Threshold  Converged?
 Maximum Force            0.014587     0.000450     NO 
 RMS     Force            0.004440     0.000300     NO 
 Maximum Displacement     0.856947     0.001800     NO 
 RMS     Displacement     0.172864     0.001200     NO 
 Predicted change in Energy=-8.571161D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.801614    0.012097   -0.213160
      2         16           0        0.832804    0.116766    0.717730
      3          8           0        0.552542   -0.766673    1.868058
      4          8           0        1.741612   -0.566223   -0.338021
      5          8           0        1.163173    1.514186    0.961800
      6          9           0       -1.158872   -1.280570   -0.297975
      7          9           0       -0.755561    0.523904   -1.445181
      8          9           0       -1.736201    0.663591    0.490710
      9         30           0        2.507967   -0.273721   -1.802604
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.883835   0.000000
     3  O    2.602247   1.477249   0.000000
     4  O    2.611138   1.551456   2.514131   0.000000
     5  O    2.738099   1.456536   2.529129   2.520363   0.000000
     6  F    1.343806   2.636471   2.807976   2.987424   3.845723
     7  F    1.334894   2.714194   3.788704   2.941097   3.233535
     8  F    1.339153   2.636351   3.030031   3.780796   3.058073
     9  Zn   3.682574   3.051350   4.188133   1.678649   3.556264
                    6          7          8          9
     6  F    0.000000
     7  F    2.175975   0.000000
     8  F    2.176027   2.174590   0.000000
     9  Zn   4.089421   3.378546   4.914347   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.384665    0.741154    0.038640
      2         16           0       -0.528382   -0.936734    0.021249
      3          8           0       -1.312544   -1.636247   -1.017037
      4          8           0        0.859412   -0.480013   -0.500717
      5          8           0       -0.498506   -1.479883    1.372395
      6          9           0       -1.531771    1.154940   -1.231382
      7          9           0       -0.721892    1.679074    0.719066
      8          9           0       -2.601172    0.593959    0.578804
      9         30           0        2.268957    0.281940   -0.000245
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6708362           0.7398757           0.6364063
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       904.2853823539 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.384665      0.741154      0.038640
    2   S      2    2.4900  1.000     -0.528382     -0.936734      0.021249
    3   O      3    1.5200  1.000     -1.312544     -1.636247     -1.017037
    4   O      4    1.5200  1.000      0.859412     -0.480013     -0.500717
    5   O      5    1.5200  1.000     -0.498506     -1.479883      1.372395
    6   F      6    1.7300  1.000     -1.531771      1.154940     -1.231382
    7   F      7    1.7300  1.000     -0.721892      1.679074      0.719066
    8   F      8    1.7300  1.000     -2.601172      0.593959      0.578804
    9  Zn      9    1.3900  1.000      2.268957      0.281940     -0.000245
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      904.2896678416 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  1.96D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999570   -0.024165    0.009035    0.013938 Ang=  -3.36 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2291628.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.44D-15 for    371.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.49D-15 for    731    283.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.22D-15 for    371.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-15 for    680    180.
 Error on total polarization charges =  0.02930
 SCF Done:  E(RB3LYP) =  -2740.55184465     A.U. after   14 cycles
            NFock= 14  Conv=0.49D-08     -V/T= 2.0036
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.69
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.005330421   -0.000774174    0.003677114
      2       16          -0.009932125   -0.027692655   -0.008338341
      3        8           0.011323221    0.006689517   -0.005285454
      4        8          -0.049423909   -0.009360089    0.098262581
      5        8           0.002791307    0.009366132    0.000462506
      6        9           0.001080523    0.001783430   -0.001566141
      7        9           0.003920826    0.001875156   -0.000850302
      8        9          -0.002072848    0.002317465    0.000945693
      9       30           0.047643425    0.015795217   -0.087307655
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.098262581 RMS     0.029589211

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.075105487 RMS     0.014689506
 Search for a local minimum.
 Step number  19 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   19   18
 DE=  2.20D-02 DEPred=-8.57D-04 R=-2.57D+01
 Trust test=-2.57D+01 RLast= 1.58D+00 DXMaxT set to 6.31D-01
 ITU= -1  1 -1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00434   0.00596   0.01390   0.04188   0.08416
     Eigenvalues ---    0.09500   0.09890   0.13673   0.15129   0.18435
     Eigenvalues ---    0.22402   0.24655   0.25168   0.27664   0.41339
     Eigenvalues ---    0.45887   0.54389   0.55065   0.56750   0.71734
     Eigenvalues ---    0.87128
 RFO step:  Lambda=-4.67641642D-03 EMin= 4.33621384D-03
 Quartic linear search produced a step of -0.73269.
 Iteration  1 RMS(Cart)=  0.07455073 RMS(Int)=  0.08819612
 Iteration  2 RMS(Cart)=  0.04010160 RMS(Int)=  0.03352530
 Iteration  3 RMS(Cart)=  0.02204353 RMS(Int)=  0.01269257
 Iteration  4 RMS(Cart)=  0.00037424 RMS(Int)=  0.01267355
 Iteration  5 RMS(Cart)=  0.00003608 RMS(Int)=  0.01267353
 Iteration  6 RMS(Cart)=  0.00000112 RMS(Int)=  0.01267353
 Iteration  7 RMS(Cart)=  0.00000008 RMS(Int)=  0.01267353
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55993   0.00076  -0.00947   0.05891   0.04944   3.60937
    R2        2.53943  -0.00188   0.00159  -0.02106  -0.01947   2.51996
    R3        2.52258   0.00166   0.00676  -0.01764  -0.01088   2.51170
    R4        2.53063   0.00303   0.00444  -0.02107  -0.01663   2.51400
    R5        2.79160  -0.01557  -0.02402   0.02392  -0.01492   2.77668
    R6        2.93183  -0.03484  -0.03288   0.00012  -0.01881   2.91301
    R7        2.75245   0.00882   0.01789  -0.03853  -0.02052   2.73194
    R8        5.76622   0.01906   0.43743   0.01362   0.43606   6.20228
    R9        7.91442   0.00736   0.48633   0.01085   0.50908   8.42351
   R10        3.17219   0.07511   0.58371   0.02256   0.61153   3.78372
   R11        6.72037  -0.00016   0.15596  -0.03658   0.11542   6.83579
    A1        1.89156   0.00216   0.01945  -0.01903   0.00055   1.89211
    A2        1.98759  -0.00840  -0.01342  -0.02052  -0.03416   1.95343
    A3        1.89519   0.00217   0.01828  -0.01839  -0.00001   1.89518
    A4        1.89625   0.00188  -0.01037   0.02594   0.01538   1.91163
    A5        1.89190   0.00051  -0.00474   0.01253   0.00827   1.90017
    A6        1.89933   0.00200  -0.00943   0.02086   0.01119   1.91052
    A7        1.75887   0.00868  -0.01343   0.04557   0.02567   1.78454
    A8        1.71884   0.00841   0.06291   0.03296   0.12461   1.84344
    A9        1.91017  -0.00454  -0.04907   0.03534  -0.02301   1.88716
   A10        1.95817  -0.01490   0.00773  -0.02135  -0.02459   1.93358
   A11        2.07865   0.00274  -0.00763  -0.01850  -0.02356   2.05510
   A12        1.98616   0.00240   0.00402  -0.04404  -0.04530   1.94086
   A13        0.05763   0.00534   0.07518  -0.00890   0.05570   0.11333
   A14        0.64571  -0.00089  -0.04284  -0.00615  -0.05187   0.59384
   A15        0.70248   0.00430   0.01584  -0.01996   0.00427   0.70676
   A16        4.06496   0.01006   0.04293   0.03070   0.09326   4.15821
   A17        1.82960   0.01105   0.21536   0.01796   0.19580   2.02540
    D1       -0.82073   0.00388  -0.06833   0.06266  -0.00927  -0.83000
    D2        1.18040  -0.00721  -0.04574   0.06089   0.01351   1.19391
    D3       -3.02527  -0.00210  -0.03116   0.04046   0.01509  -3.01018
    D4       -2.93319   0.00543  -0.06004   0.05667  -0.00714  -2.94032
    D5       -0.93205  -0.00567  -0.03745   0.05490   0.01564  -0.91641
    D6        1.14546  -0.00055  -0.02287   0.03447   0.01722   1.16268
    D7        1.23100   0.00688  -0.05208   0.05693   0.00088   1.23188
    D8       -3.05106  -0.00422  -0.02949   0.05516   0.02366  -3.02740
    D9       -0.97354   0.00090  -0.01491   0.03474   0.02524  -0.94831
   D10        2.89186   0.00061  -0.66382   0.48015  -0.19689   2.69497
   D11       -0.42927  -0.00752  -0.08906  -0.04508  -0.11004  -0.53932
   D12       -0.37357  -0.00240   0.12895  -0.09912  -0.01024  -0.38382
         Item               Value     Threshold  Converged?
 Maximum Force            0.075105     0.000450     NO 
 RMS     Force            0.014690     0.000300     NO 
 Maximum Displacement     0.463554     0.001800     NO 
 RMS     Displacement     0.120205     0.001200     NO 
 Predicted change in Energy=-1.467844D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.880042    0.006459   -0.197058
      2         16           0        0.805938    0.065820    0.698510
      3          8           0        0.553318   -0.751728    1.892999
      4          8           0        1.802037   -0.637086   -0.244853
      5          8           0        1.162083    1.453053    0.895320
      6          9           0       -1.292222   -1.261172   -0.235241
      7          9           0       -0.801896    0.485702   -1.434321
      8          9           0       -1.756635    0.723115    0.501388
      9         30           0        2.753269   -0.140809   -1.935387
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.909999   0.000000
     3  O    2.645317   1.469355   0.000000
     4  O    2.758619   1.541500   2.478478   0.000000
     5  O    2.730604   1.445679   2.495399   2.465404   0.000000
     6  F    1.333506   2.652371   2.862682   3.156582   3.829987
     7  F    1.329135   2.703775   3.799854   3.075053   3.196906
     8  F    1.330353   2.652862   3.073698   3.882160   3.034288
     9  Zn   4.030438   3.282104   4.457527   2.002258   3.617343
                    6          7          8          9
     6  F    0.000000
     7  F    2.174806   0.000000
     8  F    2.166956   2.171373   0.000000
     9  Zn   4.528985   3.644555   5.198411   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.529570    0.746229    0.013294
      2         16           0       -0.573787   -0.907315    0.032457
      3          8           0       -1.387774   -1.748128   -0.856061
      4          8           0        0.795789   -0.602544   -0.605978
      5          8           0       -0.427664   -1.326434    1.408311
      6          9           0       -1.811460    1.055069   -1.252957
      7          9           0       -0.828325    1.731184    0.565310
      8          9           0       -2.668999    0.585130    0.680817
      9         30           0        2.476476    0.303802   -0.003593
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6830685           0.6485699           0.5669647
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       872.5697949427 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.529570      0.746229      0.013294
    2   S      2    2.4900  1.000     -0.573787     -0.907315      0.032457
    3   O      3    1.5200  1.000     -1.387774     -1.748128     -0.856061
    4   O      4    1.5200  1.000      0.795789     -0.602544     -0.605978
    5   O      5    1.5200  1.000     -0.427664     -1.326434      1.408311
    6   F      6    1.7300  1.000     -1.811460      1.055069     -1.252957
    7   F      7    1.7300  1.000     -0.828325      1.731184      0.565310
    8   F      8    1.7300  1.000     -2.668999      0.585130      0.680817
    9  Zn      9    1.3900  1.000      2.476476      0.303802     -0.003593
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      872.5741866045 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.42D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Lowest energy guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999941    0.007867   -0.000938    0.007369 Ang=   1.24 deg.
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999461    0.030438   -0.010704   -0.006052 Ang=   3.76 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2360307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    764.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.39D-15 for    624    322.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    764.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.32D-15 for    790    361.
 Error on total polarization charges =  0.03079
 SCF Done:  E(RB3LYP) =  -2740.57363263     A.U. after   12 cycles
            NFock= 12  Conv=0.40D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.76
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.014346999   -0.002324143    0.007042338
      2       16           0.007097193   -0.034729798   -0.013628622
      3        8          -0.000348169   -0.002346323    0.003907325
      4        8          -0.014318238    0.001726536    0.002679225
      5        8           0.000667278    0.033034922    0.003682320
      6        9          -0.002489796   -0.005159761   -0.002941919
      7        9           0.001000945    0.002957227   -0.006625337
      8        9          -0.005246926    0.005195868    0.003284467
      9       30          -0.000709286    0.001645472    0.002600204
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034729798 RMS     0.010911907

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.029983030 RMS     0.006395624
 Search for a local minimum.
 Step number  20 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   20   18
 DE=  2.27D-04 DEPred=-1.47D-02 R=-1.55D-02
 Trust test=-1.55D-02 RLast= 8.40D-01 DXMaxT set to 3.15D-01
 ITU= -1 -1  1 -1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.49198.
 Iteration  1 RMS(Cart)=  0.03341787 RMS(Int)=  0.02833821
 Iteration  2 RMS(Cart)=  0.01193692 RMS(Int)=  0.00234655
 Iteration  3 RMS(Cart)=  0.00012092 RMS(Int)=  0.00233820
 Iteration  4 RMS(Cart)=  0.00000116 RMS(Int)=  0.00233820
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00233820
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.60937  -0.00716  -0.03068   0.00000  -0.03068   3.57869
    R2        2.51996   0.00570   0.01065   0.00000   0.01065   2.53061
    R3        2.51170   0.00728   0.00989   0.00000   0.00989   2.52159
    R4        2.51400   0.00804   0.01117   0.00000   0.01117   2.52517
    R5        2.77668   0.00314  -0.00879   0.00000  -0.01292   2.76376
    R6        2.91301  -0.01044  -0.01282   0.00000  -0.01070   2.90232
    R7        2.73194   0.02998   0.02211   0.00000   0.02271   2.75465
    R8        6.20228  -0.00854   0.07919   0.00000   0.07812   6.28040
    R9        8.42351   0.00058   0.07610   0.00000   0.07958   8.50308
   R10        3.78372   0.00260   0.09108   0.00000   0.09056   3.87428
   R11        6.83579   0.00426   0.04793   0.00000   0.04542   6.88121
    A1        1.89211   0.00397   0.01279   0.00000   0.01287   1.90498
    A2        1.95343  -0.00234   0.00779   0.00000   0.00783   1.96126
    A3        1.89518   0.00059   0.01228   0.00000   0.01236   1.90754
    A4        1.91163  -0.00151  -0.01453   0.00000  -0.01450   1.89713
    A5        1.90017  -0.00029  -0.00725   0.00000  -0.00712   1.89305
    A6        1.91052  -0.00033  -0.01184   0.00000  -0.01180   1.89872
    A7        1.78454   0.00149  -0.02165   0.00000  -0.02328   1.76126
    A8        1.84344  -0.00561  -0.01906   0.00000  -0.01596   1.82748
    A9        1.88716  -0.00837  -0.02163   0.00000  -0.02363   1.86353
   A10        1.93358   0.00284   0.01729   0.00000   0.01603   1.94962
   A11        2.05510   0.00337   0.00646   0.00000   0.00746   2.06256
   A12        1.94086   0.00423   0.02499   0.00000   0.02753   1.96840
   A13        0.11333   0.00055   0.02308   0.00000   0.01819   0.13152
   A14        0.59384   0.00481  -0.00325   0.00000  -0.00382   0.59003
   A15        0.70676   0.00542   0.00854   0.00000   0.01118   0.71794
   A16        4.15821   0.00584  -0.01705   0.00000  -0.01294   4.14527
   A17        2.02540  -0.00361   0.04828   0.00000   0.04364   2.06905
    D1       -0.83000  -0.00130  -0.04132   0.00000  -0.04134  -0.87134
    D2        1.19391   0.00034  -0.03736   0.00000  -0.03885   1.15506
    D3       -3.01018  -0.00191  -0.02835   0.00000  -0.02676  -3.03694
    D4       -2.94032  -0.00059  -0.03680   0.00000  -0.03685  -2.97717
    D5       -0.91641   0.00105  -0.03284   0.00000  -0.03436  -0.95078
    D6        1.16268  -0.00121  -0.02383   0.00000  -0.02227   1.14041
    D7        1.23188   0.00091  -0.03540   0.00000  -0.03547   1.19641
    D8       -3.02740   0.00255  -0.03144   0.00000  -0.03298  -3.06038
    D9       -0.94831   0.00030  -0.02243   0.00000  -0.02089  -0.96920
   D10        2.69497  -0.00165  -0.34887   0.00000  -0.35142   2.34355
   D11       -0.53932   0.00394  -0.00566   0.00000  -0.00280  -0.54212
   D12       -0.38382   0.00446   0.09162   0.00000   0.08434  -0.29948
         Item               Value     Threshold  Converged?
 Maximum Force            0.029983     0.000450     NO 
 RMS     Force            0.006396     0.000300     NO 
 Maximum Displacement     0.178730     0.001800     NO 
 RMS     Displacement     0.040597     0.001200     NO 
 Predicted change in Energy=-1.115455D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.875014    0.005852   -0.175291
      2         16           0        0.809789    0.061465    0.687657
      3          8           0        0.534634   -0.733936    1.883731
      4          8           0        1.763335   -0.666292   -0.271470
      5          8           0        1.147991    1.468899    0.859789
      6          9           0       -1.293540   -1.264548   -0.240200
      7          9           0       -0.828912    0.504761   -1.412024
      8          9           0       -1.760282    0.707099    0.538954
      9         30           0        2.847849   -0.139944   -1.929790
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.893761   0.000000
     3  O    2.602685   1.462520   0.000000
     4  O    2.724319   1.535840   2.481769   0.000000
     5  O    2.702674   1.457698   2.505423   2.493479   0.000000
     6  F    1.339139   2.653906   2.852167   3.115023   3.826589
     7  F    1.334370   2.700094   3.775663   3.064632   3.162095
     8  F    1.336261   2.654095   3.025169   3.867670   3.023463
     9  Zn   4.118159   3.323444   4.499637   2.050180   3.641380
                    6          7          8          9
     6  F    0.000000
     7  F    2.172441   0.000000
     8  F    2.170789   2.171338   0.000000
     9  Zn   4.612000   3.768594   5.295947   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.563687    0.714376    0.015155
      2         16           0       -0.568999   -0.897098    0.023855
      3          8           0       -1.392008   -1.735184   -0.847485
      4          8           0        0.768911   -0.533040   -0.636648
      5          8           0       -0.420592   -1.292301    1.419087
      6          9           0       -1.841241    1.052393   -1.250547
      7          9           0       -0.904732    1.721089    0.592087
      8          9           0       -2.715846    0.525582    0.665141
      9         30           0        2.533066    0.295331   -0.000413
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.7173003           0.6253549           0.5538544
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       867.5826844196 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.563687      0.714376      0.015155
    2   S      2    2.4900  1.000     -0.568999     -0.897098      0.023855
    3   O      3    1.5200  1.000     -1.392008     -1.735184     -0.847485
    4   O      4    1.5200  1.000      0.768911     -0.533040     -0.636648
    5   O      5    1.5200  1.000     -0.420592     -1.292301      1.419087
    6   F      6    1.7300  1.000     -1.841241      1.052393     -1.250547
    7   F      7    1.7300  1.000     -0.904732      1.721089      0.592087
    8   F      8    1.7300  1.000     -2.715846      0.525582      0.665141
    9  Zn      9    1.3900  1.000      2.533066      0.295331     -0.000413
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      867.5870359739 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.49D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Lowest energy guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978    0.004969   -0.000635    0.004316 Ang=   0.76 deg.
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999991   -0.002952    0.000286   -0.003034 Ang=  -0.49 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2354988.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.22D-15 for     76.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.79D-15 for    826    145.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for     76.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.10D-15 for    855    182.
 Error on total polarization charges =  0.03079
 SCF Done:  E(RB3LYP) =  -2740.57465904     A.U. after   10 cycles
            NFock= 10  Conv=0.51D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.73
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.005711597   -0.002101154    0.000896918
      2       16           0.003663325   -0.018918360   -0.019501790
      3        8           0.002470250   -0.005950789    0.011723590
      4        8          -0.007446168    0.005517879    0.002087320
      5        8           0.001489149    0.017503843    0.001884755
      6        9          -0.000647430   -0.002833738   -0.001350028
      7        9           0.001976268    0.002826667   -0.004647955
      8        9          -0.002054878    0.003192724    0.002748281
      9       30          -0.005162112    0.000762929    0.006158908
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019501790 RMS     0.007457901

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016078769 RMS     0.004663997
 Search for a local minimum.
 Step number  21 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   20   18   21
 ITU=  0 -1 -1  1 -1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00438   0.00624   0.01315   0.03252   0.08621
     Eigenvalues ---    0.09396   0.10159   0.11398   0.16024   0.19223
     Eigenvalues ---    0.21757   0.24871   0.25221   0.27576   0.40806
     Eigenvalues ---    0.50928   0.54488   0.55085   0.56759   0.79112
     Eigenvalues ---    1.01018
 RFO step:  Lambda=-2.87868802D-03 EMin= 4.37758521D-03
 Quartic linear search produced a step of  0.11693.
 Iteration  1 RMS(Cart)=  0.06194830 RMS(Int)=  0.00360797
 Iteration  2 RMS(Cart)=  0.00159465 RMS(Int)=  0.00090935
 Iteration  3 RMS(Cart)=  0.00001102 RMS(Int)=  0.00090923
 Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.00090923
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.57869  -0.00332   0.00371  -0.01838  -0.01467   3.56402
    R2        2.53061   0.00285  -0.00129   0.00897   0.00768   2.53829
    R3        2.52159   0.00554  -0.00119   0.01524   0.01404   2.53564
    R4        2.52517   0.00452  -0.00135   0.01459   0.01325   2.53841
    R5        2.76376   0.01117   0.00058  -0.00054   0.00160   2.76536
    R6        2.90232  -0.00864   0.00180  -0.00346  -0.00215   2.90017
    R7        2.75465   0.01608  -0.00260   0.02780   0.02497   2.77961
    R8        6.28040  -0.00912  -0.00969  -0.09795  -0.10723   6.17317
    R9        8.50308   0.00052  -0.00878  -0.16169  -0.17179   8.33129
   R10        3.87428  -0.00125  -0.01106  -0.12453  -0.13533   3.73895
   R11        6.88121   0.00206  -0.00608   0.01977   0.01445   6.89566
    A1        1.90498   0.00188  -0.00154   0.00602   0.00450   1.90947
    A2        1.96126  -0.00391  -0.00094  -0.01493  -0.01593   1.94533
    A3        1.90754  -0.00115  -0.00147  -0.00878  -0.01033   1.89722
    A4        1.89713   0.00076   0.00176   0.00570   0.00748   1.90461
    A5        1.89305   0.00107   0.00089   0.00683   0.00772   1.90077
    A6        1.89872   0.00152   0.00143   0.00593   0.00722   1.90594
    A7        1.76126   0.00835   0.00242   0.04836   0.05045   1.81171
    A8        1.82748  -0.00449   0.00266  -0.04668  -0.04575   1.78173
    A9        1.86353  -0.00501   0.00238   0.00315   0.00497   1.86850
   A10        1.94962  -0.00099  -0.00223  -0.03598  -0.03662   1.91300
   A11        2.06256  -0.00005  -0.00066   0.01268   0.01155   2.07411
   A12        1.96840   0.00185  -0.00272   0.01622   0.01336   1.98176
   A13        0.13152  -0.00151  -0.00336  -0.02250  -0.02529   0.10623
   A14        0.59003   0.00336   0.00033   0.01996   0.02005   0.61008
   A15        0.71794   0.00182  -0.00072  -0.00158  -0.00339   0.71455
   A16        4.14527   0.00819   0.00254   0.00149   0.00265   4.14793
   A17        2.06905  -0.00236  -0.00637  -0.07750  -0.08200   1.98704
    D1       -0.87134  -0.00016   0.00499   0.02091   0.02646  -0.84487
    D2        1.15506   0.00045   0.00434  -0.01561  -0.01108   1.14398
    D3       -3.03694  -0.00204   0.00361  -0.01873  -0.01589  -3.05283
    D4       -2.97717   0.00013   0.00444   0.01926   0.02431  -2.95286
    D5       -0.95078   0.00074   0.00379  -0.01725  -0.01323  -0.96401
    D6        1.14041  -0.00175   0.00306  -0.02037  -0.01803   1.12238
    D7        1.19641   0.00156   0.00427   0.02757   0.03237   1.22878
    D8       -3.06038   0.00217   0.00362  -0.00894  -0.00518  -3.06556
    D9       -0.96920  -0.00032   0.00289  -0.01207  -0.00998  -0.97918
   D10        2.34355  -0.00128   0.04183   0.04907   0.09165   2.43519
   D11       -0.54212   0.00087   0.00102   0.03246   0.03092  -0.51120
   D12       -0.29948  -0.00141  -0.01192  -0.02094  -0.03069  -0.33017
         Item               Value     Threshold  Converged?
 Maximum Force            0.016079     0.000450     NO 
 RMS     Force            0.004664     0.000300     NO 
 Maximum Displacement     0.268491     0.001800     NO 
 RMS     Displacement     0.062045     0.001200     NO 
 Predicted change in Energy=-1.518094D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.849606    0.004086   -0.192061
      2         16           0        0.801668    0.079708    0.715994
      3          8           0        0.586962   -0.751840    1.900846
      4          8           0        1.738332   -0.645811   -0.259505
      5          8           0        1.129552    1.502083    0.897417
      6          9           0       -1.249684   -1.274788   -0.284900
      7          9           0       -0.756386    0.526151   -1.424614
      8          9           0       -1.760758    0.695103    0.512690
      9         30           0        2.705770   -0.191334   -1.924512
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.885998   0.000000
     3  O    2.648662   1.463368   0.000000
     4  O    2.669146   1.534704   2.450309   0.000000
     5  O    2.710723   1.470909   2.526151   2.514464   0.000000
     6  F    1.343205   2.654146   2.902452   3.053604   3.843130
     7  F    1.341801   2.684967   3.807431   2.992423   3.146591
     8  F    1.343271   2.643118   3.087461   3.825960   3.025413
     9  Zn   3.959832   3.266701   4.408727   1.978568   3.649028
                    6          7          8          9
     6  F    0.000000
     7  F    2.187618   0.000000
     8  F    2.185821   2.188711   0.000000
     9  Zn   4.416765   3.570883   5.164842   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.484790    0.746306    0.011561
      2         16           0       -0.592371   -0.915123    0.026702
      3          8           0       -1.366896   -1.735979   -0.904831
      4          8           0        0.760854   -0.558753   -0.603453
      5          8           0       -0.492942   -1.338689    1.431792
      6          9           0       -1.700557    1.125415   -1.258840
      7          9           0       -0.769573    1.693422    0.637554
      8          9           0       -2.668499    0.605080    0.630644
      9         30           0        2.447541    0.280542    0.001037
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6686852           0.6630676           0.5803580
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.0282161091 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.484790      0.746306      0.011561
    2   S      2    2.4900  1.000     -0.592371     -0.915123      0.026702
    3   O      3    1.5200  1.000     -1.366896     -1.735979     -0.904831
    4   O      4    1.5200  1.000      0.760854     -0.558753     -0.603453
    5   O      5    1.5200  1.000     -0.492942     -1.338689      1.431792
    6   F      6    1.7300  1.000     -1.700557      1.125415     -1.258840
    7   F      7    1.7300  1.000     -0.769573      1.693422      0.637554
    8   F      8    1.7300  1.000     -2.668499      0.605080      0.630644
    9  Zn      9    1.3900  1.000      2.447541      0.280542      0.001037
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.0325737046 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.34D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999926   -0.006279    0.004098    0.009612 Ang=  -1.40 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2344368.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    756.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.89D-15 for    621    387.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    587.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.53D-15 for    875     18.
 Error on total polarization charges =  0.03054
 SCF Done:  E(RB3LYP) =  -2740.57593072     A.U. after   11 cycles
            NFock= 11  Conv=0.76D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.73
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000680678    0.000778250    0.002873773
      2       16           0.009604699   -0.009897225   -0.015516320
      3        8          -0.002139230   -0.000972935    0.010097206
      4        8          -0.006084216    0.004791315    0.005213746
      5        8          -0.002807337    0.000956676    0.000083502
      6        9           0.000328240    0.003762613   -0.001347878
      7        9          -0.000229123   -0.000909788    0.002844021
      8        9          -0.000083399   -0.000902296   -0.002643607
      9       30           0.000729688    0.002393391   -0.001604443
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015516320 RMS     0.005038451

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007454058 RMS     0.002514307
 Search for a local minimum.
 Step number  22 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   20   21   22
 DE= -1.27D-03 DEPred=-1.52D-03 R= 8.38D-01
 TightC=F SS=  1.41D+00  RLast= 2.98D-01 DXNew= 5.3033D-01 8.9547D-01
 Trust test= 8.38D-01 RLast= 2.98D-01 DXMaxT set to 5.30D-01
 ITU=  1  0 -1 -1  1 -1  1 -1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00603   0.00660   0.01404   0.04309   0.08811
     Eigenvalues ---    0.09473   0.09836   0.11196   0.16138   0.19655
     Eigenvalues ---    0.21374   0.24689   0.25321   0.27422   0.41752
     Eigenvalues ---    0.50063   0.53879   0.55150   0.57106   0.72221
     Eigenvalues ---    0.91654
 RFO step:  Lambda=-7.08973637D-04 EMin= 6.02791414D-03
 Quartic linear search produced a step of -0.16492.
 Iteration  1 RMS(Cart)=  0.01510539 RMS(Int)=  0.00053896
 Iteration  2 RMS(Cart)=  0.00019627 RMS(Int)=  0.00015286
 Iteration  3 RMS(Cart)=  0.00000027 RMS(Int)=  0.00015286
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.56402  -0.00154   0.00242  -0.00958  -0.00716   3.55686
    R2        2.53829  -0.00366  -0.00127  -0.00246  -0.00373   2.53456
    R3        2.53564  -0.00294  -0.00232  -0.00144  -0.00376   2.53188
    R4        2.53841  -0.00177  -0.00218   0.00088  -0.00130   2.53711
    R5        2.76536   0.00552  -0.00026   0.01105   0.01097   2.77633
    R6        2.90017  -0.00745   0.00035  -0.01434  -0.01410   2.88607
    R7        2.77961   0.00077  -0.00412   0.01393   0.00976   2.78938
    R8        6.17317  -0.00380   0.01768   0.01091   0.02855   6.20172
    R9        8.33129   0.00378   0.02833   0.03680   0.06498   8.39627
   R10        3.73895   0.00195   0.02232   0.00509   0.02747   3.76642
   R11        6.89566  -0.00041  -0.00238   0.03529   0.03310   6.92876
    A1        1.90947   0.00239  -0.00074   0.00509   0.00431   1.91379
    A2        1.94533  -0.00156   0.00263  -0.00983  -0.00718   1.93815
    A3        1.89722   0.00360   0.00170   0.00870   0.01039   1.90761
    A4        1.90461  -0.00114  -0.00123  -0.00303  -0.00427   1.90034
    A5        1.90077  -0.00166  -0.00127   0.00281   0.00147   1.90224
    A6        1.90594  -0.00164  -0.00119  -0.00347  -0.00462   1.90132
    A7        1.81171   0.00184  -0.00832  -0.00131  -0.00958   1.80213
    A8        1.78173   0.00059   0.00754  -0.00446   0.00312   1.78485
    A9        1.86850  -0.00554  -0.00082  -0.02025  -0.02097   1.84753
   A10        1.91300   0.00172   0.00604   0.02079   0.02673   1.93973
   A11        2.07411  -0.00036  -0.00191  -0.00766  -0.00993   2.06419
   A12        1.98176   0.00149  -0.00220   0.00944   0.00693   1.98869
   A13        0.10623  -0.00105   0.00417  -0.00094   0.00360   0.10982
   A14        0.61008   0.00040  -0.00331  -0.00152  -0.00480   0.60528
   A15        0.71455  -0.00067   0.00056  -0.00409  -0.00360   0.71094
   A16        4.14793   0.00374  -0.00044   0.01011   0.00950   4.15743
   A17        1.98704   0.00160   0.01352   0.01230   0.02592   2.01297
    D1       -0.84487  -0.00240  -0.00436  -0.01362  -0.01799  -0.86286
    D2        1.14398   0.00031   0.00183   0.00688   0.00884   1.15281
    D3       -3.05283  -0.00006   0.00262   0.00690   0.00935  -3.04348
    D4       -2.95286  -0.00156  -0.00401  -0.00689  -0.01090  -2.96376
    D5       -0.96401   0.00115   0.00218   0.01361   0.01593  -0.94808
    D6        1.12238   0.00078   0.00297   0.01363   0.01643   1.13881
    D7        1.22878  -0.00091  -0.00534  -0.00214  -0.00744   1.22134
    D8       -3.06556   0.00180   0.00085   0.01836   0.01939  -3.04617
    D9       -0.97918   0.00143   0.00165   0.01838   0.01990  -0.95928
   D10        2.43519  -0.00026  -0.01511  -0.08666  -0.10168   2.33352
   D11       -0.51120   0.00188  -0.00510   0.00468  -0.00041  -0.51161
   D12       -0.33017   0.00048   0.00506   0.01785   0.02339  -0.30678
         Item               Value     Threshold  Converged?
 Maximum Force            0.007454     0.000450     NO 
 RMS     Force            0.002514     0.000300     NO 
 Maximum Displacement     0.056969     0.001800     NO 
 RMS     Displacement     0.015143     0.001200     NO 
 Predicted change in Energy=-4.937367D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.849116    0.002168   -0.182341
      2         16           0        0.807000    0.067469    0.709691
      3          8           0        0.576618   -0.750645    1.908056
      4          8           0        1.733448   -0.644738   -0.273636
      5          8           0        1.111968    1.500454    0.889539
      6          9           0       -1.260476   -1.270894   -0.277182
      7          9           0       -0.752761    0.519620   -1.414436
      8          9           0       -1.756747    0.703764    0.515151
      9         30           0        2.735916   -0.183842   -1.933486
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.882208   0.000000
     3  O    2.639925   1.469171   0.000000
     4  O    2.663918   1.527245   2.471690   0.000000
     5  O    2.690658   1.476075   2.528126   2.518147   0.000000
     6  F    1.341231   2.653223   2.901868   3.058703   3.830157
     7  F    1.339813   2.673801   3.797337   2.972943   3.122107
     8  F    1.342582   2.648682   3.082220   3.823886   3.000735
     9  Zn   3.994192   3.281808   4.443116   1.993106   3.666542
                    6          7          8          9
     6  F    0.000000
     7  F    2.181069   0.000000
     8  F    2.184800   2.182934   0.000000
     9  Zn   4.460514   3.596546   5.193043   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.497159    0.738424    0.008256
      2         16           0       -0.589914   -0.910661    0.019668
      3          8           0       -1.387186   -1.740069   -0.894063
      4          8           0        0.756332   -0.544614   -0.601709
      5          8           0       -0.505519   -1.314720    1.436852
      6          9           0       -1.725179    1.119046   -1.257458
      7          9           0       -0.778617    1.687203    0.623574
      8          9           0       -2.672852    0.602430    0.642114
      9         30           0        2.470080    0.275238    0.001102
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6831641           0.6540720           0.5748332
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       874.3612930059 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.497159      0.738424      0.008256
    2   S      2    2.4900  1.000     -0.589914     -0.910661      0.019668
    3   O      3    1.5200  1.000     -1.387186     -1.740069     -0.894063
    4   O      4    1.5200  1.000      0.756332     -0.544614     -0.601709
    5   O      5    1.5200  1.000     -0.505519     -1.314720      1.436852
    6   F      6    1.7300  1.000     -1.725179      1.119046     -1.257458
    7   F      7    1.7300  1.000     -0.778617      1.687203      0.623574
    8   F      8    1.7300  1.000     -2.672852      0.602430      0.642114
    9  Zn      9    1.3900  1.000      2.470080      0.275238      0.001102
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      874.3656300749 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.36D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999998    0.001758   -0.000621    0.000293 Ang=   0.22 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2317923.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for    583.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.33D-15 for    618    385.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for    583.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.96D-15 for    784    363.
 Error on total polarization charges =  0.03059
 SCF Done:  E(RB3LYP) =  -2740.57642400     A.U. after   11 cycles
            NFock= 11  Conv=0.45D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001107300    0.000672087    0.001719878
      2       16           0.002188733   -0.003221055   -0.008221723
      3        8           0.001869554    0.000270923    0.004293309
      4        8          -0.002722231    0.002476129    0.004873565
      5        8          -0.000970758   -0.003575447   -0.000325243
      6        9          -0.000588892    0.001325995   -0.000704538
      7        9          -0.000053356    0.000509412   -0.000138773
      8        9           0.000027742   -0.001002934   -0.001214895
      9       30          -0.000858092    0.002544889   -0.000281580
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008221723 RMS     0.002532621

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004349633 RMS     0.001672197
 Search for a local minimum.
 Step number  23 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   20   18   21   22
                                                     23
 DE= -4.93D-04 DEPred=-4.94D-04 R= 9.99D-01
 TightC=F SS=  1.41D+00  RLast= 1.51D-01 DXNew= 8.9191D-01 4.5161D-01
 Trust test= 9.99D-01 RLast= 1.51D-01 DXMaxT set to 5.30D-01
 ITU=  1  1  0 -1 -1  1 -1  1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00598   0.00787   0.01466   0.04344   0.07903
     Eigenvalues ---    0.08893   0.09425   0.12298   0.15998   0.18097
     Eigenvalues ---    0.21044   0.24246   0.25289   0.27730   0.39917
     Eigenvalues ---    0.43846   0.52574   0.55042   0.56970   0.63600
     Eigenvalues ---    0.90115
 RFO step:  Lambda=-4.37779671D-04 EMin= 5.97807516D-03
 Quartic linear search produced a step of  0.39172.
 Iteration  1 RMS(Cart)=  0.02206492 RMS(Int)=  0.00040359
 Iteration  2 RMS(Cart)=  0.00031992 RMS(Int)=  0.00018892
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00018892
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55686  -0.00024  -0.00281   0.00184  -0.00096   3.55590
    R2        2.53456  -0.00113  -0.00146  -0.00336  -0.00482   2.52974
    R3        2.53188   0.00043  -0.00147   0.00089  -0.00058   2.53130
    R4        2.53711  -0.00116  -0.00051  -0.00296  -0.00347   2.53365
    R5        2.77633   0.00282   0.00430  -0.00341   0.00124   2.77757
    R6        2.88607  -0.00419  -0.00552  -0.01051  -0.01620   2.86987
    R7        2.78938  -0.00303   0.00382  -0.00030   0.00346   2.79284
    R8        6.20172  -0.00196   0.01118  -0.00841   0.00290   6.20462
    R9        8.39627   0.00028   0.02546  -0.00842   0.01675   8.41302
   R10        3.76642   0.00214   0.01076   0.01076   0.02154   3.78797
   R11        6.92876  -0.00114   0.01296  -0.00221   0.01095   6.93971
    A1        1.91379   0.00219   0.00169   0.00979   0.01144   1.92523
    A2        1.93815  -0.00102  -0.00281  -0.01017  -0.01295   1.92520
    A3        1.90761   0.00169   0.00407   0.00459   0.00861   1.91622
    A4        1.90034  -0.00069  -0.00167   0.00083  -0.00080   1.89954
    A5        1.90224  -0.00144   0.00058  -0.00337  -0.00292   1.89932
    A6        1.90132  -0.00078  -0.00181  -0.00169  -0.00347   1.89785
    A7        1.80213   0.00435  -0.00375   0.02029   0.01656   1.81869
    A8        1.78485   0.00002   0.00122   0.00294   0.00374   1.78860
    A9        1.84753  -0.00251  -0.00822  -0.01116  -0.01932   1.82821
   A10        1.93973  -0.00073   0.01047  -0.00265   0.00786   1.94759
   A11        2.06419  -0.00123  -0.00389  -0.01221  -0.01620   2.04799
   A12        1.98869   0.00061   0.00272   0.00623   0.00883   1.99753
   A13        0.10982  -0.00071   0.00141   0.00426   0.00585   0.11567
   A14        0.60528  -0.00030  -0.00188  -0.00229  -0.00415   0.60113
   A15        0.71094  -0.00097  -0.00141   0.00161   0.00003   0.71097
   A16        4.15743   0.00420   0.00372   0.02212   0.02547   4.18290
   A17        2.01297   0.00134   0.01015   0.01928   0.02987   2.04284
    D1       -0.86286  -0.00053  -0.00705   0.02035   0.01326  -0.84960
    D2        1.15281   0.00023   0.00346   0.02570   0.02927   1.18208
    D3       -3.04348  -0.00012   0.00366   0.02941   0.03287  -3.01061
    D4       -2.96376  -0.00044  -0.00427   0.01940   0.01514  -2.94862
    D5       -0.94808   0.00031   0.00624   0.02476   0.03115  -0.91693
    D6        1.13881  -0.00003   0.00644   0.02846   0.03475   1.17356
    D7        1.22134   0.00007  -0.00291   0.02492   0.02206   1.24340
    D8       -3.04617   0.00082   0.00759   0.03028   0.03806  -3.00810
    D9       -0.95928   0.00047   0.00779   0.03398   0.04166  -0.91761
   D10        2.33352   0.00012  -0.03983  -0.01964  -0.05928   2.27424
   D11       -0.51161  -0.00039  -0.00016  -0.01158  -0.01205  -0.52366
   D12       -0.30678  -0.00153   0.00916  -0.00126   0.00839  -0.29839
         Item               Value     Threshold  Converged?
 Maximum Force            0.004350     0.000450     NO 
 RMS     Force            0.001672     0.000300     NO 
 Maximum Displacement     0.056812     0.001800     NO 
 RMS     Displacement     0.022076     0.001200     NO 
 Predicted change in Energy=-2.108330D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.848809   -0.001864   -0.179246
      2         16           0        0.809295    0.052499    0.708745
      3          8           0        0.597649   -0.756270    1.917665
      4          8           0        1.731773   -0.644862   -0.275674
      5          8           0        1.089212    1.491621    0.895249
      6          9           0       -1.290540   -1.262869   -0.261728
      7          9           0       -0.729879    0.496531   -1.416876
      8          9           0       -1.748820    0.728566    0.494591
      9         30           0        2.735967   -0.159997   -1.941371
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.881699   0.000000
     3  O    2.656766   1.469826   0.000000
     4  O    2.661230   1.518670   2.471717   0.000000
     5  O    2.672258   1.477907   2.517933   2.519624   0.000000
     6  F    1.338680   2.661074   2.927738   3.084883   3.819559
     7  F    1.339504   2.661670   3.801448   2.943612   3.105676
     8  F    1.340748   2.654596   3.120223   3.820227   2.966008
     9  Zn   3.997587   3.283342   4.451978   2.004507   3.672337
                    6          7          8          9
     6  F    0.000000
     7  F    2.178118   0.000000
     8  F    2.178956   2.178484   0.000000
     9  Zn   4.500031   3.566260   5.180421   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.497834    0.737713    0.000306
      2         16           0       -0.589447   -0.910129    0.015754
      3          8           0       -1.384701   -1.768674   -0.873550
      4          8           0        0.750033   -0.552271   -0.603994
      5          8           0       -0.521563   -1.288971    1.442668
      6          9           0       -1.766059    1.108589   -1.257696
      7          9           0       -0.750609    1.685892    0.580721
      8          9           0       -2.651769    0.626312    0.673825
      9         30           0        2.472798    0.274266    0.001782
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6822092           0.6539177           0.5740159
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       874.3641152847 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.497834      0.737713      0.000306
    2   S      2    2.4900  1.000     -0.589447     -0.910129      0.015754
    3   O      3    1.5200  1.000     -1.384701     -1.768674     -0.873550
    4   O      4    1.5200  1.000      0.750033     -0.552271     -0.603994
    5   O      5    1.5200  1.000     -0.521563     -1.288971      1.442668
    6   F      6    1.7300  1.000     -1.766059      1.108589     -1.257696
    7   F      7    1.7300  1.000     -0.750609      1.685892      0.580721
    8   F      8    1.7300  1.000     -2.651769      0.626312      0.673825
    9  Zn      9    1.3900  1.000      2.472798      0.274266      0.001782
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      874.3684445778 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.37D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999984    0.005376   -0.001543    0.000724 Ang=   0.65 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2339067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.44D-15 for     35.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.47D-15 for    819    142.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.55D-15 for    755.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.55D-15 for    631    132.
 Error on total polarization charges =  0.03062
 SCF Done:  E(RB3LYP) =  -2740.57656886     A.U. after   11 cycles
            NFock= 11  Conv=0.36D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001300906    0.000743911    0.001043812
      2       16          -0.001830076    0.002760718   -0.001612266
      3        8           0.001097563   -0.001364717    0.002700822
      4        8           0.000929432    0.000480000    0.000724225
      5        8           0.000554665   -0.004265261   -0.001609180
      6        9          -0.000450572   -0.001277981   -0.000545509
      7        9           0.000009676    0.000971909   -0.001750472
      8        9          -0.000280117   -0.000192895    0.000496119
      9       30          -0.001331476    0.002144316    0.000552449
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004265261 RMS     0.001529414

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003327951 RMS     0.001069144
 Search for a local minimum.
 Step number  24 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   20   18   21   22
                                                     23   24
 DE= -1.45D-04 DEPred=-2.11D-04 R= 6.87D-01
 TightC=F SS=  1.41D+00  RLast= 1.27D-01 DXNew= 8.9191D-01 3.8132D-01
 Trust test= 6.87D-01 RLast= 1.27D-01 DXMaxT set to 5.30D-01
 ITU=  1  1  1  0 -1 -1  1 -1  1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00560   0.00678   0.01470   0.04310   0.08069
     Eigenvalues ---    0.08961   0.09372   0.11926   0.15150   0.16837
     Eigenvalues ---    0.20379   0.24442   0.25347   0.27661   0.39260
     Eigenvalues ---    0.43656   0.53431   0.55015   0.57841   0.63642
     Eigenvalues ---    0.89693
 RFO step:  Lambda=-1.75927086D-04 EMin= 5.59772659D-03
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.01268476 RMS(Int)=  0.00012716
 Iteration  2 RMS(Cart)=  0.00009127 RMS(Int)=  0.00004041
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00004041
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55590  -0.00008   0.00000   0.00659   0.00659   3.56248
    R2        2.52974   0.00127   0.00000  -0.00193  -0.00193   2.52781
    R3        2.53130   0.00209   0.00000  -0.00025  -0.00025   2.53105
    R4        2.53365   0.00035   0.00000  -0.00310  -0.00310   2.53054
    R5        2.77757   0.00246   0.00000   0.00326   0.00332   2.78089
    R6        2.86987  -0.00011   0.00000  -0.00343  -0.00343   2.86644
    R7        2.79284  -0.00333   0.00000  -0.00444  -0.00446   2.78838
    R8        6.20462  -0.00044   0.00000  -0.02646  -0.02650   6.17812
    R9        8.41302   0.00051   0.00000  -0.01945  -0.01951   8.39351
   R10        3.78797   0.00016   0.00000  -0.01491  -0.01487   3.77310
   R11        6.93971  -0.00182   0.00000  -0.03289  -0.03284   6.90687
    A1        1.92523   0.00055   0.00000  -0.00012  -0.00012   1.92511
    A2        1.92520  -0.00006   0.00000  -0.00568  -0.00569   1.91952
    A3        1.91622  -0.00014   0.00000  -0.00185  -0.00186   1.91436
    A4        1.89954  -0.00025   0.00000   0.00280   0.00280   1.90234
    A5        1.89932  -0.00012   0.00000   0.00231   0.00231   1.90163
    A6        1.89785   0.00001   0.00000   0.00272   0.00271   1.90057
    A7        1.81869   0.00292   0.00000   0.01010   0.01010   1.82879
    A8        1.78860  -0.00022   0.00000   0.00480   0.00481   1.79340
    A9        1.82821  -0.00034   0.00000  -0.00174  -0.00172   1.82649
   A10        1.94759  -0.00114   0.00000  -0.00299  -0.00301   1.94459
   A11        2.04799  -0.00040   0.00000  -0.00254  -0.00256   2.04543
   A12        1.99753  -0.00029   0.00000  -0.00441  -0.00449   1.99303
   A13        0.11567  -0.00028   0.00000  -0.00018  -0.00003   0.11564
   A14        0.60113  -0.00023   0.00000   0.00091   0.00092   0.60205
   A15        0.71097  -0.00047   0.00000   0.00281   0.00277   0.71375
   A16        4.18290   0.00211   0.00000   0.01253   0.01249   4.19539
   A17        2.04284   0.00039   0.00000   0.00270   0.00270   2.04554
    D1       -0.84960   0.00033   0.00000   0.01248   0.01246  -0.83714
    D2        1.18208   0.00008   0.00000   0.01485   0.01490   1.19698
    D3       -3.01061  -0.00048   0.00000   0.01130   0.01128  -2.99934
    D4       -2.94862   0.00033   0.00000   0.01272   0.01270  -2.93591
    D5       -0.91693   0.00008   0.00000   0.01509   0.01515  -0.90179
    D6        1.17356  -0.00048   0.00000   0.01155   0.01152   1.18508
    D7        1.24340   0.00044   0.00000   0.01409   0.01407   1.25746
    D8       -3.00810   0.00019   0.00000   0.01646   0.01651  -2.99160
    D9       -0.91761  -0.00037   0.00000   0.01292   0.01288  -0.90473
   D10        2.27424   0.00025   0.00000   0.05691   0.05692   2.33116
   D11       -0.52366  -0.00057   0.00000  -0.00457  -0.00459  -0.52825
   D12       -0.29839  -0.00128   0.00000  -0.01341  -0.01332  -0.31171
         Item               Value     Threshold  Converged?
 Maximum Force            0.003328     0.000450     NO 
 RMS     Force            0.001069     0.000300     NO 
 Maximum Displacement     0.041888     0.001800     NO 
 RMS     Displacement     0.012664     0.001200     NO 
 Predicted change in Energy=-8.882946D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.850196   -0.002927   -0.183165
      2         16           0        0.808976    0.048114    0.710403
      3          8           0        0.607737   -0.761820    1.922455
      4          8           0        1.738381   -0.642645   -0.269346
      5          8           0        1.087749    1.484884    0.898050
      6          9           0       -1.299650   -1.260718   -0.255886
      7          9           0       -0.717247    0.484928   -1.423424
      8          9           0       -1.743701    0.740515    0.481777
      9         30           0        2.713801   -0.146974   -1.939507
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.885184   0.000000
     3  O    2.671165   1.471584   0.000000
     4  O    2.667845   1.516855   2.469119   0.000000
     5  O    2.671749   1.475546   2.515452   2.512472   0.000000
     6  F    1.337660   2.663279   2.938059   3.100295   3.817011
     7  F    1.339374   2.659582   3.808526   2.938270   3.105989
     8  F    1.339106   2.654778   3.140354   3.821284   2.957106
     9  Zn   3.975873   3.269318   4.441654   1.996640   3.654961
                    6          7          8          9
     6  F    0.000000
     7  F    2.179362   0.000000
     8  F    2.178592   2.179157   0.000000
     9  Zn   4.492526   3.526717   5.149716   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.490716    0.743497   -0.002492
      2         16           0       -0.588368   -0.911583    0.017359
      3          8           0       -1.381986   -1.782503   -0.864247
      4          8           0        0.752666   -0.569339   -0.603403
      5          8           0       -0.517593   -1.280964    1.444169
      6          9           0       -1.774617    1.102254   -1.259484
      7          9           0       -0.725359    1.688782    0.558388
      8          9           0       -2.632668    0.642996    0.689643
      9         30           0        2.457576    0.276017    0.000937
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6758221           0.6602848           0.5779104
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       875.8755353842 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.490716      0.743497     -0.002492
    2   S      2    2.4900  1.000     -0.588368     -0.911583      0.017359
    3   O      3    1.5200  1.000     -1.381986     -1.782503     -0.864247
    4   O      4    1.5200  1.000      0.752666     -0.569339     -0.603403
    5   O      5    1.5200  1.000     -0.517593     -1.280964      1.444169
    6   F      6    1.7300  1.000     -1.774617      1.102254     -1.259484
    7   F      7    1.7300  1.000     -0.725359      1.688782      0.558388
    8   F      8    1.7300  1.000     -2.632668      0.642996      0.689643
    9  Zn      9    1.3900  1.000      2.457576      0.276017      0.000937
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      875.8798705936 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.36D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999995    0.003126   -0.000976    0.000493 Ang=   0.38 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2333772.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    724.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.44D-15 for    708    160.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.78D-15 for    575.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.19D-15 for    732    614.
 Error on total polarization charges =  0.03061
 SCF Done:  E(RB3LYP) =  -2740.57658787     A.U. after   10 cycles
            NFock= 10  Conv=0.51D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.003594072    0.000393848    0.001899129
      2       16          -0.002424128    0.001411930    0.001834396
      3        8           0.000157891   -0.000650895    0.000707436
      4        8           0.000506008   -0.000873476   -0.000483382
      5        8           0.000486841   -0.001513032   -0.001295276
      6        9          -0.000839210   -0.001590091   -0.000863706
      7        9          -0.000517592    0.000837254   -0.001760789
      8        9          -0.001030974    0.000112720    0.000564215
      9       30           0.000067092    0.001871743   -0.000602025
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003594072 RMS     0.001328214

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001942647 RMS     0.000709270
 Search for a local minimum.
 Step number  25 out of a maximum of   50
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   20   18   21   22   23
                                                     24   25
 DE= -1.90D-05 DEPred=-8.88D-05 R= 2.14D-01
 Trust test= 2.14D-01 RLast= 8.93D-02 DXMaxT set to 5.30D-01
 ITU=  0  1  1  1  0 -1 -1  1 -1  1 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00591   0.00962   0.01446   0.03983   0.08432
     Eigenvalues ---    0.09037   0.09733   0.11825   0.12929   0.16516
     Eigenvalues ---    0.20335   0.24478   0.25346   0.27712   0.36086
     Eigenvalues ---    0.46985   0.51699   0.54880   0.55973   0.59182
     Eigenvalues ---    0.95878
 RFO step:  Lambda=-1.93591457D-04 EMin= 5.91093227D-03
 Quartic linear search produced a step of -0.57939.
 Iteration  1 RMS(Cart)=  0.01608537 RMS(Int)=  0.00087872
 Iteration  2 RMS(Cart)=  0.00036030 RMS(Int)=  0.00015547
 Iteration  3 RMS(Cart)=  0.00000075 RMS(Int)=  0.00015547
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.56248  -0.00095  -0.00382  -0.00389  -0.00770   3.55478
    R2        2.52781   0.00174   0.00112   0.00295   0.00407   2.53188
    R3        2.53105   0.00194   0.00014   0.00545   0.00559   2.53664
    R4        2.53054   0.00106   0.00180   0.00146   0.00326   2.53380
    R5        2.78089   0.00032  -0.00192   0.00280   0.00115   2.78204
    R6        2.86644   0.00106   0.00199  -0.00490  -0.00314   2.86330
    R7        2.78838  -0.00090   0.00259  -0.00372  -0.00117   2.78721
    R8        6.17812   0.00047   0.01535   0.01137   0.02692   6.20504
    R9        8.39351   0.00074   0.01130   0.01682   0.02791   8.42142
   R10        3.77310   0.00052   0.00861   0.02585   0.03439   3.80750
   R11        6.90687  -0.00128   0.01902  -0.00618   0.01296   6.91983
    A1        1.92511   0.00084   0.00007   0.00658   0.00664   1.93175
    A2        1.91952   0.00086   0.00329  -0.00329   0.00000   1.91952
    A3        1.91436   0.00026   0.00108   0.00225   0.00332   1.91769
    A4        1.90234  -0.00088  -0.00162  -0.00234  -0.00397   1.89838
    A5        1.90163  -0.00054  -0.00134  -0.00191  -0.00327   1.89836
    A6        1.90057  -0.00058  -0.00157  -0.00140  -0.00297   1.89760
    A7        1.82879   0.00094  -0.00585   0.01282   0.00712   1.83591
    A8        1.79340  -0.00064  -0.00278  -0.00487  -0.00796   1.78544
    A9        1.82649  -0.00003   0.00099  -0.00634  -0.00524   1.82125
   A10        1.94459  -0.00036   0.00174  -0.00075   0.00115   1.94573
   A11        2.04543   0.00021   0.00148  -0.00382  -0.00234   2.04309
   A12        1.99303  -0.00008   0.00260   0.00339   0.00591   1.99894
   A13        0.11564   0.00044   0.00002   0.00712   0.00734   0.12298
   A14        0.60205  -0.00009  -0.00053  -0.00230  -0.00278   0.59926
   A15        0.71375   0.00035  -0.00161   0.00309   0.00131   0.71506
   A16        4.19539   0.00094  -0.00724   0.01517   0.00763   4.20302
   A17        2.04554  -0.00002  -0.00156   0.01620   0.01502   2.06056
    D1       -0.83714   0.00025  -0.00722  -0.02228  -0.02947  -0.86662
    D2        1.19698  -0.00005  -0.00863  -0.02016  -0.02875   1.16823
    D3       -2.99934  -0.00044  -0.00653  -0.02108  -0.02769  -3.02702
    D4       -2.93591   0.00025  -0.00736  -0.02145  -0.02878  -2.96470
    D5       -0.90179  -0.00005  -0.00878  -0.01933  -0.02806  -0.92985
    D6        1.18508  -0.00043  -0.00667  -0.02025  -0.02700   1.15808
    D7        1.25746   0.00028  -0.00815  -0.01909  -0.02720   1.23026
    D8       -2.99160  -0.00002  -0.00957  -0.01697  -0.02648  -3.01808
    D9       -0.90473  -0.00041  -0.00747  -0.01789  -0.02542  -0.93015
   D10        2.33116   0.00016  -0.03298  -0.06403  -0.09683   2.23433
   D11       -0.52825  -0.00025   0.00266  -0.00959  -0.00714  -0.53539
   D12       -0.31171   0.00032   0.00772   0.01176   0.01989  -0.29182
         Item               Value     Threshold  Converged?
 Maximum Force            0.001943     0.000450     NO 
 RMS     Force            0.000709     0.000300     NO 
 Maximum Displacement     0.043030     0.001800     NO 
 RMS     Displacement     0.016210     0.001200     NO 
 Predicted change in Energy=-1.805550D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.847946   -0.002759   -0.179579
      2         16           0        0.807875    0.049314    0.711553
      3          8           0        0.613190   -0.747396    1.934132
      4          8           0        1.724331   -0.653917   -0.268949
      5          8           0        1.084619    1.487634    0.884939
      6          9           0       -1.293060   -1.262656   -0.277726
      7          9           0       -0.720465    0.507698   -1.414503
      8          9           0       -1.751612    0.722722    0.494877
      9         30           0        2.728917   -0.157286   -1.943389
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.881109   0.000000
     3  O    2.675290   1.472192   0.000000
     4  O    2.654920   1.515193   2.469198   0.000000
     5  O    2.662569   1.474929   2.513646   2.515339   0.000000
     6  F    1.339814   2.667183   2.965063   3.078196   3.816968
     7  F    1.342332   2.658205   3.816708   2.939162   3.083186
     8  F    1.340830   2.655447   3.134485   3.815855   2.963351
     9  Zn   3.991097   3.283566   4.456423   2.014841   3.661818
                    6          7          8          9
     6  F    0.000000
     7  F    2.180431   0.000000
     8  F    2.179200   2.180649   0.000000
     9  Zn   4.491389   3.552487   5.176360   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.494012    0.739879   -0.003972
      2         16           0       -0.592938   -0.911241    0.016978
      3          8           0       -1.384402   -1.793725   -0.856039
      4          8           0        0.740124   -0.559413   -0.611489
      5          8           0       -0.520659   -1.270140    1.445747
      6          9           0       -1.756421    1.119801   -1.261709
      7          9           0       -0.739144    1.681849    0.583157
      8          9           0       -2.651016    0.636304    0.665684
      9         30           0        2.469660    0.272841    0.001408
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6758757           0.6560080           0.5746782
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       874.3234950797 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.494012      0.739879     -0.003972
    2   S      2    2.4900  1.000     -0.592938     -0.911241      0.016978
    3   O      3    1.5200  1.000     -1.384402     -1.793725     -0.856039
    4   O      4    1.5200  1.000      0.740124     -0.559413     -0.611489
    5   O      5    1.5200  1.000     -0.520659     -1.270140      1.445747
    6   F      6    1.7300  1.000     -1.756421      1.119801     -1.261709
    7   F      7    1.7300  1.000     -0.739144      1.681849      0.583157
    8   F      8    1.7300  1.000     -2.651016      0.636304      0.665684
    9  Zn      9    1.3900  1.000      2.469660      0.272841      0.001408
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      874.3278279009 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999999   -0.000824    0.000951    0.000337 Ang=  -0.15 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2349675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.55D-15 for    381.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.23D-15 for    243    237.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.33D-15 for    381.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.42D-15 for    790    367.
 Error on total polarization charges =  0.03068
 SCF Done:  E(RB3LYP) =  -2740.57662125     A.U. after   11 cycles
            NFock= 11  Conv=0.35D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000212020    0.000247896    0.000149740
      2       16          -0.002261055    0.000344611    0.001884896
      3        8          -0.000290305   -0.000506485   -0.000016123
      4        8           0.003114031   -0.000275847   -0.002389749
      5        8           0.001103709   -0.000960048   -0.001280969
      6        9           0.000211963   -0.000429612   -0.000309240
      7        9          -0.000235867    0.000173218    0.000091534
      8        9           0.000023015   -0.000295937    0.000258006
      9       30          -0.001877510    0.001702204    0.001611907
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003114031 RMS     0.001188111

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001909509 RMS     0.000518054
 Search for a local minimum.
 Step number  26 out of a maximum of   50
 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   17   20   18   21   22
                                                     23   24   25   26
 DE= -3.34D-05 DEPred=-1.81D-05 R= 1.85D+00
 TightC=F SS=  1.41D+00  RLast= 1.43D-01 DXNew= 8.9191D-01 4.2767D-01
 Trust test= 1.85D+00 RLast= 1.43D-01 DXMaxT set to 5.30D-01
 ITU=  1  0  1  1  1  0 -1 -1  1 -1  1 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  0
     Eigenvalues ---    0.00587   0.00669   0.01706   0.03686   0.07487
     Eigenvalues ---    0.09005   0.09400   0.11681   0.14139   0.16623
     Eigenvalues ---    0.20104   0.24508   0.25372   0.27779   0.36807
     Eigenvalues ---    0.44526   0.48520   0.54870   0.55405   0.63026
     Eigenvalues ---    0.91654
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    26   25
 RFO step:  Lambda=-1.51449340D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.55274    0.44726
 Iteration  1 RMS(Cart)=  0.01116875 RMS(Int)=  0.00025183
 Iteration  2 RMS(Cart)=  0.00011228 RMS(Int)=  0.00010786
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00010786
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55478  -0.00020   0.00344   0.00190   0.00534   3.56012
    R2        2.53188   0.00025  -0.00182   0.00053  -0.00129   2.53059
    R3        2.53664   0.00006  -0.00250   0.00102  -0.00148   2.53516
    R4        2.53380  -0.00002  -0.00146  -0.00174  -0.00320   2.53061
    R5        2.78204   0.00024  -0.00051   0.00202   0.00135   2.78339
    R6        2.86330   0.00191   0.00140  -0.00144   0.00014   2.86344
    R7        2.78721  -0.00014   0.00052  -0.00276  -0.00222   2.78499
    R8        6.20504   0.00008  -0.01204  -0.01622  -0.02841   6.17663
    R9        8.42142   0.00030  -0.01248  -0.00621  -0.01857   8.40285
   R10        3.80750  -0.00135  -0.01538   0.00045  -0.01485   3.79265
   R11        6.91983  -0.00158  -0.00580  -0.04992  -0.05578   6.86405
    A1        1.93175  -0.00020  -0.00297   0.00057  -0.00239   1.92936
    A2        1.91952   0.00021  -0.00000  -0.00028  -0.00028   1.91924
    A3        1.91769  -0.00008  -0.00149  -0.00086  -0.00235   1.91534
    A4        1.89838  -0.00007   0.00177  -0.00035   0.00142   1.89980
    A5        1.89836   0.00020   0.00146   0.00047   0.00194   1.90030
    A6        1.89760  -0.00006   0.00133   0.00046   0.00178   1.89938
    A7        1.83591   0.00025  -0.00318   0.00340   0.00010   1.83601
    A8        1.78544  -0.00003   0.00356   0.00284   0.00660   1.79205
    A9        1.82125   0.00035   0.00234   0.00028   0.00252   1.82377
   A10        1.94573   0.00007  -0.00051  -0.00033  -0.00090   1.94483
   A11        2.04309   0.00016   0.00105   0.00118   0.00224   2.04533
   A12        1.99894  -0.00069  -0.00264  -0.00592  -0.00853   1.99041
   A13        0.12298   0.00034  -0.00328   0.00779   0.00445   0.12743
   A14        0.59926   0.00002   0.00124   0.00062   0.00182   0.60109
   A15        0.71506   0.00038  -0.00059   0.00827   0.00777   0.72283
   A16        4.20302   0.00025  -0.00341   0.00886   0.00564   4.20866
   A17        2.06056   0.00030  -0.00672   0.01419   0.00718   2.06774
    D1       -0.86662   0.00012   0.01318  -0.00179   0.01137  -0.85525
    D2        1.16823   0.00028   0.01286   0.00031   0.01315   1.18138
    D3       -3.02702  -0.00036   0.01238  -0.00494   0.00749  -3.01953
    D4       -2.96470   0.00019   0.01287  -0.00154   0.01131  -2.95339
    D5       -0.92985   0.00035   0.01255   0.00056   0.01309  -0.91676
    D6        1.15808  -0.00029   0.01208  -0.00469   0.00744   1.16551
    D7        1.23026   0.00018   0.01217  -0.00139   0.01075   1.24101
    D8       -3.01808   0.00034   0.01184   0.00071   0.01253  -3.00554
    D9       -0.93015  -0.00030   0.01137  -0.00454   0.00688  -0.92327
   D10        2.23433   0.00055   0.04331  -0.00387   0.03930   2.27363
   D11       -0.53539  -0.00048   0.00319  -0.01054  -0.00719  -0.54258
   D12       -0.29182  -0.00005  -0.00889   0.00310  -0.00613  -0.29795
         Item               Value     Threshold  Converged?
 Maximum Force            0.001910     0.000450     NO 
 RMS     Force            0.000518     0.000300     NO 
 Maximum Displacement     0.036287     0.001800     NO 
 RMS     Displacement     0.011168     0.001200     NO 
 Predicted change in Energy=-7.622180D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.851145   -0.003516   -0.181636
      2         16           0        0.807937    0.045167    0.709593
      3          8           0        0.612839   -0.752338    1.932450
      4          8           0        1.730684   -0.655474   -0.266972
      5          8           0        1.092921    1.480982    0.880367
      6          9           0       -1.302439   -1.261473   -0.266183
      7          9           0       -0.720369    0.494256   -1.420535
      8          9           0       -1.746166    0.733836    0.488095
      9         30           0        2.721588   -0.138083   -1.933823
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.883935   0.000000
     3  O    2.678310   1.472908   0.000000
     4  O    2.664239   1.515268   2.469092   0.000000
     5  O    2.666642   1.473752   2.514971   2.507503   0.000000
     6  F    1.339130   2.667046   2.959983   3.093068   3.817511
     7  F    1.341548   2.659858   3.817584   2.942830   3.091246
     8  F    1.339138   2.654576   3.140029   3.819528   2.961844
     9  Zn   3.981544   3.268530   4.446594   2.006982   3.632299
                    6          7          8          9
     6  F    0.000000
     7  F    2.180348   0.000000
     8  F    2.178782   2.180029   0.000000
     9  Zn   4.498424   3.537003   5.156235   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.495666    0.739055   -0.003970
      2         16           0       -0.585872   -0.910487    0.018294
      3          8           0       -1.379819   -1.800975   -0.845498
      4          8           0        0.745281   -0.564662   -0.617689
      5          8           0       -0.495497   -1.262640    1.446498
      6          9           0       -1.779426    1.102290   -1.261273
      7          9           0       -0.735250    1.689217    0.560575
      8          9           0       -2.638990    0.634354    0.685333
      9         30           0        2.459040    0.277565    0.000097
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6766284           0.6593882           0.5771803
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       875.4501383495 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.495666      0.739055     -0.003970
    2   S      2    2.4900  1.000     -0.585872     -0.910487      0.018294
    3   O      3    1.5200  1.000     -1.379819     -1.800975     -0.845498
    4   O      4    1.5200  1.000      0.745281     -0.564662     -0.617689
    5   O      5    1.5200  1.000     -0.495497     -1.262640      1.446498
    6   F      6    1.7300  1.000     -1.779426      1.102290     -1.261273
    7   F      7    1.7300  1.000     -0.735250      1.689217      0.560575
    8   F      8    1.7300  1.000     -2.638990      0.634354      0.685333
    9  Zn      9    1.3900  1.000      2.459040      0.277565      0.000097
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      875.4544760920 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.37D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999994    0.002629   -0.001615   -0.001537 Ang=   0.39 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2328483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    564.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.26D-15 for    789    151.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.00D-15 for    128.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.22D-15 for    734    616.
 Error on total polarization charges =  0.03065
 SCF Done:  E(RB3LYP) =  -2740.57663611     A.U. after   10 cycles
            NFock= 10  Conv=0.53D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002121694   -0.000192602    0.000579088
      2       16          -0.002140092   -0.000120798    0.003211134
      3        8          -0.000480565    0.000005995   -0.000828229
      4        8           0.001931292   -0.001238001   -0.002586862
      5        8           0.000444917    0.000443881   -0.000691140
      6        9          -0.000137772   -0.000742738   -0.000523476
      7        9          -0.000302942    0.000341806   -0.000248816
      8        9          -0.000793645    0.000121874    0.000585779
      9       30          -0.000642887    0.001380584    0.000502521
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003211134 RMS     0.001189442

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002228070 RMS     0.000592896
 Search for a local minimum.
 Step number  27 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27
 DE= -1.49D-05 DEPred=-7.62D-05 R= 1.95D-01
 Trust test= 1.95D-01 RLast= 8.67D-02 DXMaxT set to 5.30D-01
 ITU=  0  1  0  1  1  1  0 -1 -1  1 -1  1 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  0
     Eigenvalues ---    0.00495   0.00632   0.01319   0.03629   0.08262
     Eigenvalues ---    0.09024   0.09301   0.10814   0.15681   0.16656
     Eigenvalues ---    0.19780   0.24337   0.25470   0.27873   0.36870
     Eigenvalues ---    0.46547   0.49586   0.54857   0.56125   0.65282
     Eigenvalues ---    1.01426
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    27   26   25
 RFO step:  Lambda=-8.05476771D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.38821   -0.55931   -0.82891
 Iteration  1 RMS(Cart)=  0.01036059 RMS(Int)=  0.00016784
 Iteration  2 RMS(Cart)=  0.00008346 RMS(Int)=  0.00012616
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00012616
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.56012  -0.00093   0.00103  -0.00219  -0.00115   3.55897
    R2        2.53059   0.00069   0.00158   0.00001   0.00159   2.53218
    R3        2.53516   0.00039   0.00258  -0.00120   0.00137   2.53653
    R4        2.53061   0.00092  -0.00174   0.00154  -0.00020   2.53041
    R5        2.78339  -0.00084   0.00283  -0.00328  -0.00018   2.78322
    R6        2.86344   0.00223  -0.00241   0.00445   0.00211   2.86556
    R7        2.78499   0.00084  -0.00405   0.00130  -0.00276   2.78223
    R8        6.17663   0.00045  -0.01713  -0.00325  -0.02032   6.15631
    R9        8.40285   0.00037  -0.00265  -0.00661  -0.00953   8.39332
   R10        3.79265  -0.00073   0.00789  -0.00849  -0.00043   3.79222
   R11        6.86405  -0.00083  -0.06670  -0.00094  -0.06760   6.79645
    A1        1.92936   0.00016   0.00218  -0.00216   0.00002   1.92937
    A2        1.91924   0.00034  -0.00039   0.00116   0.00077   1.92001
    A3        1.91534   0.00018  -0.00050  -0.00010  -0.00061   1.91473
    A4        1.89980  -0.00031  -0.00131   0.00055  -0.00076   1.89904
    A5        1.90030  -0.00013  -0.00001   0.00024   0.00022   1.90052
    A6        1.89938  -0.00026   0.00002   0.00035   0.00036   1.89974
    A7        1.83601  -0.00032   0.00604  -0.00525   0.00081   1.83682
    A8        1.79205  -0.00064   0.00257  -0.00189   0.00030   1.79234
    A9        1.82377   0.00013  -0.00084   0.00222   0.00133   1.82510
   A10        1.94483   0.00037  -0.00030   0.00053   0.00045   1.94528
   A11        2.04533   0.00035   0.00117   0.00267   0.00385   2.04918
   A12        1.99041  -0.00009  -0.00695   0.00051  -0.00641   1.98400
   A13        0.12743   0.00078   0.01226   0.00019   0.01252   0.13995
   A14        0.60109   0.00004   0.00023   0.00087   0.00107   0.60216
   A15        0.72283   0.00081   0.01188   0.00110   0.01280   0.73563
   A16        4.20866   0.00014   0.01415  -0.00570   0.00815   4.21681
   A17        2.06774  -0.00006   0.02242  -0.00552   0.01717   2.08492
    D1       -0.85525   0.00003  -0.00865  -0.00318  -0.01185  -0.86710
    D2        1.18138   0.00004  -0.00557  -0.00542  -0.01092   1.17047
    D3       -3.01953  -0.00028  -0.01255  -0.00476  -0.01736  -3.03689
    D4       -2.95339   0.00009  -0.00816  -0.00323  -0.01141  -2.96480
    D5       -0.91676   0.00010  -0.00508  -0.00547  -0.01048  -0.92723
    D6        1.16551  -0.00022  -0.01206  -0.00481  -0.01692   1.14860
    D7        1.24101   0.00008  -0.00762  -0.00431  -0.01196   1.22905
    D8       -3.00554   0.00010  -0.00455  -0.00655  -0.01102  -3.01657
    D9       -0.92327  -0.00022  -0.01152  -0.00589  -0.01746  -0.94074
   D10        2.27363   0.00036  -0.02570   0.00456  -0.02104   2.25259
   D11       -0.54258  -0.00014  -0.01590   0.00340  -0.01262  -0.55520
   D12       -0.29795   0.00100   0.00798   0.00242   0.01042  -0.28753
         Item               Value     Threshold  Converged?
 Maximum Force            0.002228     0.000450     NO 
 RMS     Force            0.000593     0.000300     NO 
 Maximum Displacement     0.034629     0.001800     NO 
 RMS     Displacement     0.010340     0.001200     NO 
 Predicted change in Energy=-4.023232D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.852839   -0.003897   -0.180944
      2         16           0        0.807213    0.042838    0.707285
      3          8           0        0.611312   -0.745451    1.935864
      4          8           0        1.726559   -0.667769   -0.267021
      5          8           0        1.104254    1.476526    0.862042
      6          9           0       -1.303435   -1.262714   -0.269651
      7          9           0       -0.725503    0.498394   -1.419166
      8          9           0       -1.746759    0.730046    0.493776
      9         30           0        2.725047   -0.124617   -1.920829
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.883324   0.000000
     3  O    2.678530   1.472815   0.000000
     4  O    2.664851   1.516387   2.470327   0.000000
     5  O    2.666400   1.472293   2.516599   2.502009   0.000000
     6  F    1.339973   2.667154   2.966162   3.087852   3.818526
     7  F    1.342275   2.660553   3.819745   2.949573   3.083612
     8  F    1.339034   2.653416   3.133243   3.820554   2.970039
     9  Zn   3.980332   3.257777   4.441553   2.006757   3.596527
                    6          7          8          9
     6  F    0.000000
     7  F    2.181030   0.000000
     8  F    2.179553   2.180819   0.000000
     9  Zn   4.500036   3.542048   5.153428   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.500704    0.733487   -0.003642
      2         16           0       -0.578919   -0.908671    0.019538
      3          8           0       -1.375418   -1.811795   -0.828484
      4          8           0        0.743851   -0.557531   -0.633463
      5          8           0       -0.461765   -1.247540    1.447505
      6          9           0       -1.788908    1.093263   -1.261827
      7          9           0       -0.746813    1.691324    0.558407
      8          9           0       -2.642164    0.620331    0.687209
      9         30           0        2.453818    0.280949   -0.000978
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6812538           0.6604536           0.5784626
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.0186796097 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.500704      0.733487     -0.003642
    2   S      2    2.4900  1.000     -0.578919     -0.908671      0.019538
    3   O      3    1.5200  1.000     -1.375418     -1.811795     -0.828484
    4   O      4    1.5200  1.000      0.743851     -0.557531     -0.633463
    5   O      5    1.5200  1.000     -0.461765     -1.247540      1.447505
    6   F      6    1.7300  1.000     -1.788908      1.093263     -1.261827
    7   F      7    1.7300  1.000     -0.746813      1.691324      0.558407
    8   F      8    1.7300  1.000     -2.642164      0.620331      0.687209
    9  Zn      9    1.3900  1.000      2.453818      0.280949     -0.000978
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.0230195084 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999996    0.001623   -0.001098   -0.002036 Ang=   0.32 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2328483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for     67.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.65D-15 for    729      9.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for     67.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.19D-15 for    736    618.
 Error on total polarization charges =  0.03065
 SCF Done:  E(RB3LYP) =  -2740.57664436     A.U. after   10 cycles
            NFock= 10  Conv=0.48D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001749887   -0.000626518    0.000059119
      2       16          -0.001433637   -0.001172118    0.002728709
      3        8          -0.000616628    0.000235167   -0.001038320
      4        8           0.001458609   -0.001272345   -0.002520788
      5        8           0.000079845    0.001897981    0.000087786
      6        9           0.000054698   -0.000121369   -0.000406047
      7        9          -0.000270419    0.000140255    0.000452075
      8        9          -0.000782764    0.000096932    0.000468913
      9       30          -0.000239591    0.000822015    0.000168554
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002728709 RMS     0.001082645

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002005581 RMS     0.000629674
 Search for a local minimum.
 Step number  28 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
 DE= -8.25D-06 DEPred=-4.02D-05 R= 2.05D-01
 Trust test= 2.05D-01 RLast= 9.06D-02 DXMaxT set to 5.30D-01
 ITU=  0  0  1  0  1  1  1  0 -1 -1  1 -1  1 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00354   0.00664   0.01360   0.03657   0.08303
     Eigenvalues ---    0.09034   0.09043   0.10796   0.15814   0.16877
     Eigenvalues ---    0.19950   0.24412   0.25578   0.27788   0.35992
     Eigenvalues ---    0.44232   0.49533   0.54866   0.56467   0.69959
     Eigenvalues ---    0.95893
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    28   27   26   25
 RFO step:  Lambda=-4.43940889D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.55341   -0.42508    0.11766   -0.24599
 Iteration  1 RMS(Cart)=  0.00969725 RMS(Int)=  0.00017648
 Iteration  2 RMS(Cart)=  0.00006648 RMS(Int)=  0.00012479
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00012479
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55897  -0.00090  -0.00185  -0.00158  -0.00342   3.55554
    R2        2.53218   0.00005   0.00172  -0.00039   0.00133   2.53351
    R3        2.53653  -0.00034   0.00195  -0.00114   0.00080   2.53733
    R4        2.53041   0.00084   0.00028   0.00097   0.00125   2.53166
    R5        2.78322  -0.00108   0.00036  -0.00165  -0.00104   2.78218
    R6        2.86556   0.00201   0.00042   0.00298   0.00341   2.86896
    R7        2.78223   0.00190  -0.00210   0.00198  -0.00012   2.78211
    R8        6.15631   0.00035  -0.00827  -0.00092  -0.00910   6.14721
    R9        8.39332   0.00027  -0.00079  -0.00309  -0.00412   8.38920
   R10        3.79222  -0.00069   0.00632  -0.00651  -0.00008   3.79214
   R11        6.79645  -0.00004  -0.04138   0.00482  -0.03652   6.75993
    A1        1.92937   0.00016   0.00134  -0.00096   0.00038   1.92975
    A2        1.92001   0.00014   0.00039   0.00079   0.00118   1.92120
    A3        1.91473   0.00031   0.00018   0.00019   0.00037   1.91510
    A4        1.89904  -0.00018  -0.00121   0.00035  -0.00087   1.89817
    A5        1.90052  -0.00019  -0.00043  -0.00001  -0.00045   1.90008
    A6        1.89974  -0.00026  -0.00030  -0.00036  -0.00066   1.89908
    A7        1.83682  -0.00073   0.00221  -0.00315  -0.00089   1.83593
    A8        1.79234  -0.00063  -0.00095  -0.00110  -0.00243   1.78992
    A9        1.82510  -0.00001  -0.00023   0.00135   0.00111   1.82621
   A10        1.94528   0.00057   0.00042   0.00064   0.00125   1.94653
   A11        2.04918   0.00033   0.00184   0.00128   0.00313   2.05231
   A12        1.98400   0.00015  -0.00319   0.00029  -0.00286   1.98114
   A13        0.13995   0.00079   0.00931  -0.00115   0.00816   0.14811
   A14        0.60216   0.00015   0.00014   0.00060   0.00073   0.60288
   A15        0.73563   0.00092   0.00840  -0.00032   0.00793   0.74355
   A16        4.21681  -0.00011   0.00711  -0.00369   0.00312   4.21993
   A17        2.08492  -0.00013   0.01412  -0.00533   0.00911   2.09403
    D1       -0.86710  -0.00012  -0.01235  -0.00445  -0.01681  -0.88391
    D2        1.17047  -0.00003  -0.01143  -0.00543  -0.01679   1.15368
    D3       -3.03689  -0.00013  -0.01545  -0.00503  -0.02054  -3.05742
    D4       -2.96480  -0.00009  -0.01195  -0.00478  -0.01674  -2.98154
    D5       -0.92723  -0.00000  -0.01102  -0.00576  -0.01672  -0.94395
    D6        1.14860  -0.00010  -0.01505  -0.00536  -0.02046   1.12814
    D7        1.22905  -0.00005  -0.01193  -0.00495  -0.01689   1.21216
    D8       -3.01657   0.00004  -0.01101  -0.00592  -0.01686  -3.03343
    D9       -0.94074  -0.00006  -0.01503  -0.00552  -0.02061  -0.96135
   D10        2.25259   0.00028  -0.03042   0.00811  -0.02219   2.23040
   D11       -0.55520   0.00002  -0.00967   0.00317  -0.00664  -0.56184
   D12       -0.28753   0.00120   0.00987  -0.00029   0.00970  -0.27783
         Item               Value     Threshold  Converged?
 Maximum Force            0.002006     0.000450     NO 
 RMS     Force            0.000630     0.000300     NO 
 Maximum Displacement     0.026827     0.001800     NO 
 RMS     Displacement     0.009712     0.001200     NO 
 Predicted change in Energy=-2.208476D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.852688   -0.003871   -0.179684
      2         16           0        0.806635    0.043332    0.706039
      3          8           0        0.608255   -0.736771    1.938781
      4          8           0        1.721330   -0.677254   -0.268123
      5          8           0        1.111932    1.476561    0.847846
      6          9           0       -1.297800   -1.264586   -0.279094
      7          9           0       -0.730890    0.509615   -1.414326
      8          9           0       -1.750195    0.719895    0.502539
      9         30           0        2.729270   -0.123563   -1.912622
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.881512   0.000000
     3  O    2.675704   1.472266   0.000000
     4  O    2.662111   1.518191   2.472428   0.000000
     5  O    2.665938   1.472229   2.518464   2.501134   0.000000
     6  F    1.340675   2.666418   2.971633   3.075749   3.819775
     7  F    1.342699   2.660329   3.819700   2.955643   3.073825
     8  F    1.339696   2.652645   3.122010   3.820658   2.980528
     9  Zn   3.980932   3.252963   4.439373   2.006713   3.577201
                    6          7          8          9
     6  F    0.000000
     7  F    2.181267   0.000000
     8  F    2.180315   2.181185   0.000000
     9  Zn   4.493066   3.552735   5.158491   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.503557    0.729041   -0.003031
      2         16           0       -0.575420   -0.907457    0.019867
      3          8           0       -1.373755   -1.815535   -0.820146
      4          8           0        0.742207   -0.548871   -0.643593
      5          8           0       -0.442618   -1.239801    1.447932
      6          9           0       -1.783102    1.094366   -1.262317
      7          9           0       -0.759711    1.688849    0.569946
      8          9           0       -2.651022    0.607690    0.677691
      9         30           0        2.452197    0.282019   -0.001371
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6853478           0.6604761           0.5790053
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.2448500486 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.503557      0.729041     -0.003031
    2   S      2    2.4900  1.000     -0.575420     -0.907457      0.019867
    3   O      3    1.5200  1.000     -1.373755     -1.815535     -0.820146
    4   O      4    1.5200  1.000      0.742207     -0.548871     -0.643593
    5   O      5    1.5200  1.000     -0.442618     -1.239801      1.447932
    6   F      6    1.7300  1.000     -1.783102      1.094366     -1.262317
    7   F      7    1.7300  1.000     -0.759711      1.688849      0.569946
    8   F      8    1.7300  1.000     -2.651022      0.607690      0.677691
    9  Zn      9    1.3900  1.000      2.452197      0.282019     -0.001371
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.2491887880 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000220   -0.000095   -0.001132 Ang=  -0.13 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2354988.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for    764.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.68D-15 for    724    197.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    764.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.37D-15 for    856    181.
 Error on total polarization charges =  0.03065
 SCF Done:  E(RB3LYP) =  -2740.57667115     A.U. after    9 cycles
            NFock=  9  Conv=0.93D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000668417   -0.000640905   -0.000373100
      2       16          -0.000540577   -0.001342492    0.001408170
      3        8          -0.000465503    0.000198969   -0.000758796
      4        8           0.000967071   -0.000718978   -0.001621269
      5        8          -0.000158893    0.001793115    0.000475543
      6        9           0.000264592    0.000350368   -0.000228907
      7        9          -0.000150060   -0.000011602    0.000823885
      8        9          -0.000433709   -0.000105153    0.000287541
      9       30          -0.000151339    0.000476676   -0.000013067
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001793115 RMS     0.000743672

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001632608 RMS     0.000459051
 Search for a local minimum.
 Step number  29 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
                                                     29
 DE= -2.68D-05 DEPred=-2.21D-05 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 7.28D-02 DXNew= 8.9191D-01 2.1850D-01
 Trust test= 1.21D+00 RLast= 7.28D-02 DXMaxT set to 5.30D-01
 ITU=  1  0  0  1  0  1  1  1  0 -1 -1  1 -1  1 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00310   0.00769   0.01439   0.03666   0.08619
     Eigenvalues ---    0.09005   0.09306   0.10894   0.15110   0.17055
     Eigenvalues ---    0.20117   0.24540   0.25626   0.27536   0.35828
     Eigenvalues ---    0.41522   0.49482   0.54882   0.56404   0.72445
     Eigenvalues ---    0.77403
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.35908427D-05.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of    5
 DidBck=F Rises=F RFO-DIIS coefs:    1.92136   -2.00000    1.38723   -0.30859    0.00000
 Iteration  1 RMS(Cart)=  0.01025799 RMS(Int)=  0.00013989
 Iteration  2 RMS(Cart)=  0.00006102 RMS(Int)=  0.00012490
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012490
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55554  -0.00052  -0.00026  -0.00259  -0.00285   3.55269
    R2        2.53351  -0.00047  -0.00090   0.00038  -0.00051   2.53299
    R3        2.53733  -0.00073  -0.00120   0.00020  -0.00100   2.53633
    R4        2.53166   0.00041   0.00038   0.00119   0.00157   2.53323
    R5        2.78218  -0.00074  -0.00035  -0.00123  -0.00183   2.78035
    R6        2.86896   0.00118   0.00090   0.00296   0.00384   2.87281
    R7        2.78211   0.00163   0.00218  -0.00019   0.00199   2.78410
    R8        6.14721   0.00013   0.00477  -0.00315   0.00153   6.14874
    R9        8.38920   0.00012   0.00075  -0.00061   0.00038   8.38958
   R10        3.79214  -0.00052  -0.00420  -0.00079  -0.00511   3.78703
   R11        6.75993   0.00033   0.02205  -0.01390   0.00811   6.76804
    A1        1.92975   0.00006  -0.00041   0.00015  -0.00026   1.92949
    A2        1.92120  -0.00009   0.00017   0.00004   0.00021   1.92141
    A3        1.91510   0.00023   0.00027   0.00019   0.00046   1.91556
    A4        1.89817   0.00001   0.00046  -0.00015   0.00031   1.89848
    A5        1.90008  -0.00010  -0.00005  -0.00017  -0.00022   1.89986
    A6        1.89908  -0.00011  -0.00045  -0.00007  -0.00052   1.89856
    A7        1.83593  -0.00059  -0.00166  -0.00014  -0.00185   1.83408
    A8        1.78992  -0.00034  -0.00052  -0.00192  -0.00205   1.78787
    A9        1.82621  -0.00012   0.00037  -0.00003   0.00034   1.82655
   A10        1.94653   0.00046   0.00039   0.00127   0.00145   1.94798
   A11        2.05231   0.00018  -0.00058   0.00145   0.00085   2.05316
   A12        1.98114   0.00018   0.00164  -0.00119   0.00041   1.98156
   A13        0.14811   0.00048  -0.00461   0.00330  -0.00130   0.14681
   A14        0.60288   0.00014   0.00008   0.00012   0.00020   0.60309
   A15        0.74355   0.00060  -0.00410   0.00326  -0.00070   0.74285
   A16        4.21993  -0.00013  -0.00418   0.00237  -0.00151   4.21842
   A17        2.09403  -0.00005  -0.00791   0.00217  -0.00606   2.08796
    D1       -0.88391  -0.00018   0.00080  -0.01709  -0.01628  -0.90019
    D2        1.15368  -0.00003   0.00036  -0.01654  -0.01624   1.13744
    D3       -3.05742  -0.00002   0.00211  -0.01867  -0.01650  -3.07393
    D4       -2.98154  -0.00017   0.00038  -0.01702  -0.01664  -2.99818
    D5       -0.94395  -0.00002  -0.00006  -0.01647  -0.01659  -0.96054
    D6        1.12814  -0.00001   0.00169  -0.01860  -0.01686   1.11128
    D7        1.21216  -0.00012   0.00066  -0.01708  -0.01642   1.19575
    D8       -3.03343   0.00003   0.00022  -0.01653  -0.01637  -3.04981
    D9       -0.96135   0.00004   0.00197  -0.01866  -0.01664  -0.97799
   D10        2.23040   0.00022   0.01438  -0.00246   0.01180   2.24220
   D11       -0.56184   0.00007   0.00528  -0.00188   0.00354  -0.55830
   D12       -0.27783   0.00079  -0.00419   0.00365  -0.00065  -0.27848
         Item               Value     Threshold  Converged?
 Maximum Force            0.001633     0.000450     NO 
 RMS     Force            0.000459     0.000300     NO 
 Maximum Displacement     0.028338     0.001800     NO 
 RMS     Displacement     0.010263     0.001200     NO 
 Predicted change in Energy=-8.549403D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.850743   -0.003372   -0.179430
      2         16           0        0.806431    0.046391    0.706970
      3          8           0        0.604235   -0.729381    1.940665
      4          8           0        1.720689   -0.679099   -0.267133
      5          8           0        1.112776    1.480921    0.844201
      6          9           0       -1.286082   -1.266042   -0.292667
      7          9           0       -0.732585    0.524610   -1.407718
      8          9           0       -1.754945    0.706394    0.510251
      9         30           0        2.726074   -0.137066   -1.913783
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.880002   0.000000
     3  O    2.671863   1.471296   0.000000
     4  O    2.660181   1.520223   2.474545   0.000000
     5  O    2.665774   1.473281   2.519183   2.504058   0.000000
     6  F    1.340402   2.664652   2.974740   3.063630   3.820052
     7  F    1.342170   2.658791   3.817231   2.961149   3.064478
     8  F    1.340526   2.652348   3.110187   3.821512   2.989187
     9  Zn   3.977371   3.253772   4.439574   2.004010   3.581493
                    6          7          8          9
     6  F    0.000000
     7  F    2.180856   0.000000
     8  F    2.180600   2.181026   0.000000
     9  Zn   4.472137   3.557561   5.164001   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.500427    0.729728   -0.002667
      2         16           0       -0.577437   -0.907961    0.019119
      3          8           0       -1.377806   -1.809820   -0.823954
      4          8           0        0.743256   -0.548284   -0.642303
      5          8           0       -0.447695   -1.243690    1.447758
      6          9           0       -1.758536    1.107677   -1.262513
      7          9           0       -0.764308    1.681709    0.591707
      8          9           0       -2.659937    0.605134    0.658409
      9         30           0        2.451485    0.280423   -0.001011
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6858979           0.6609443           0.5795161
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.4055412879 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.500427      0.729728     -0.002667
    2   S      2    2.4900  1.000     -0.577437     -0.907961      0.019119
    3   O      3    1.5200  1.000     -1.377806     -1.809820     -0.823954
    4   O      4    1.5200  1.000      0.743256     -0.548284     -0.642303
    5   O      5    1.5200  1.000     -0.447695     -1.243690      1.447758
    6   F      6    1.7300  1.000     -1.758536      1.107677     -1.262513
    7   F      7    1.7300  1.000     -0.764308      1.681709      0.591707
    8   F      8    1.7300  1.000     -2.659937      0.605134      0.658409
    9  Zn      9    1.3900  1.000      2.451485      0.280423     -0.001011
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.4098767129 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999997   -0.001978    0.001085    0.000640 Ang=  -0.27 deg.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2339067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    246.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.44D-15 for    708    400.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.44D-15 for    547.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.89D-15 for    646    262.
 Error on total polarization charges =  0.03064
 SCF Done:  E(RB3LYP) =  -2740.57672686     A.U. after   10 cycles
            NFock= 10  Conv=0.30D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000100622   -0.000251215   -0.000149120
      2       16           0.000293003   -0.000480555   -0.000278772
      3        8          -0.000167267   -0.000302337   -0.000015856
      4        8           0.000044099   -0.000110143   -0.000062845
      5        8          -0.000217490    0.000565900    0.000416062
      6        9           0.000158536    0.000197115   -0.000178460
      7        9          -0.000133396    0.000036761    0.000419408
      8        9          -0.000064143   -0.000298765    0.000114938
      9       30          -0.000013964    0.000643241   -0.000265356
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000643241 RMS     0.000275555

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000551863 RMS     0.000143084
 Search for a local minimum.
 Step number  30 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
                                                     29   30
 DE= -5.57D-05 DEPred=-8.55D-06 R= 6.52D+00
 TightC=F SS=  1.41D+00  RLast= 5.28D-02 DXNew= 8.9191D-01 1.5832D-01
 Trust test= 6.52D+00 RLast= 5.28D-02 DXMaxT set to 5.30D-01
 ITU=  1  1  0  0  1  0  1  1  1  0 -1 -1  1 -1  1 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00347   0.00658   0.01335   0.03627   0.08912
     Eigenvalues ---    0.09008   0.10033   0.12040   0.15290   0.17327
     Eigenvalues ---    0.20290   0.24495   0.25557   0.27084   0.35847
     Eigenvalues ---    0.44757   0.48559   0.54354   0.54986   0.59475
     Eigenvalues ---    0.78414
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    30   29   28   27   26   25
 RFO step:  Lambda=-2.71979599D-06.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of    6
 DidBck=F Rises=F RFO-DIIS coefs:    1.12164   -0.25223    0.21235   -0.14391    0.06215
                  RFO-DIIS coefs:    0.00000
 Iteration  1 RMS(Cart)=  0.00102409 RMS(Int)=  0.00001530
 Iteration  2 RMS(Cart)=  0.00000062 RMS(Int)=  0.00001529
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55269  -0.00012  -0.00033   0.00003  -0.00030   3.55239
    R2        2.53299  -0.00029  -0.00003  -0.00061  -0.00064   2.53236
    R3        2.53633  -0.00033  -0.00002  -0.00070  -0.00072   2.53561
    R4        2.53323  -0.00003   0.00021  -0.00025  -0.00004   2.53318
    R5        2.78035   0.00004  -0.00019   0.00048   0.00032   2.78067
    R6        2.87281   0.00002   0.00019  -0.00017  -0.00000   2.87280
    R7        2.78410   0.00055   0.00017   0.00077   0.00094   2.78504
    R8        6.14874  -0.00012   0.00148  -0.00018   0.00131   6.15005
    R9        8.38958   0.00015   0.00096   0.00179   0.00273   8.39231
   R10        3.78703   0.00011   0.00028   0.00120   0.00148   3.78851
   R11        6.76804   0.00010   0.00370  -0.00017   0.00353   6.77157
    A1        1.92949   0.00009   0.00007  -0.00002   0.00005   1.92954
    A2        1.92141   0.00001  -0.00005   0.00025   0.00020   1.92160
    A3        1.91556   0.00004   0.00010  -0.00018  -0.00007   1.91549
    A4        1.89848  -0.00004   0.00000   0.00019   0.00019   1.89867
    A5        1.89986  -0.00006  -0.00007  -0.00012  -0.00019   1.89967
    A6        1.89856  -0.00005  -0.00006  -0.00012  -0.00018   1.89838
    A7        1.83408  -0.00015  -0.00005  -0.00095  -0.00099   1.83309
    A8        1.78787  -0.00007  -0.00032   0.00027  -0.00008   1.78779
    A9        1.82655  -0.00011  -0.00015  -0.00003  -0.00017   1.82639
   A10        1.94798   0.00007   0.00011   0.00059   0.00071   1.94869
   A11        2.05316   0.00001  -0.00013  -0.00055  -0.00069   2.05247
   A12        1.98156   0.00017   0.00043   0.00056   0.00099   1.98255
   A13        0.14681   0.00013  -0.00048   0.00058   0.00010   0.14691
   A14        0.60309   0.00006  -0.00010  -0.00012  -0.00021   0.60288
   A15        0.74285   0.00019  -0.00056   0.00050  -0.00008   0.74278
   A16        4.21842   0.00001  -0.00028   0.00016  -0.00015   4.21827
   A17        2.08796   0.00001  -0.00097   0.00068  -0.00025   2.08772
    D1       -0.90019  -0.00004  -0.00146  -0.00028  -0.00174  -0.90193
    D2        1.13744  -0.00004  -0.00149   0.00012  -0.00137   1.13607
    D3       -3.07393   0.00008  -0.00121   0.00085  -0.00037  -3.07429
    D4       -2.99818  -0.00006  -0.00147  -0.00067  -0.00214  -3.00032
    D5       -0.96054  -0.00006  -0.00151  -0.00027  -0.00177  -0.96231
    D6        1.11128   0.00006  -0.00122   0.00046  -0.00077   1.11051
    D7        1.19575  -0.00003  -0.00144  -0.00056  -0.00199   1.19375
    D8       -3.04981  -0.00003  -0.00147  -0.00016  -0.00162  -3.05143
    D9       -0.97799   0.00009  -0.00119   0.00057  -0.00062  -0.97861
   D10        2.24220   0.00011   0.00017   0.00110   0.00129   2.24348
   D11       -0.55830   0.00005   0.00071  -0.00033   0.00036  -0.55794
   D12       -0.27848   0.00022  -0.00011   0.00048   0.00041  -0.27807
         Item               Value     Threshold  Converged?
 Maximum Force            0.000552     0.000450     NO 
 RMS     Force            0.000143     0.000300     YES
 Maximum Displacement     0.002368     0.001800     NO 
 RMS     Displacement     0.001024     0.001200     YES
 Predicted change in Energy=-1.342037D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.850485   -0.003455   -0.179417
      2         16           0        0.806683    0.046502    0.706652
      3          8           0        0.602982   -0.728496    1.940788
      4          8           0        1.720596   -0.679650   -0.267277
      5          8           0        1.112491    1.481618    0.844288
      6          9           0       -1.285176   -1.265919   -0.293452
      7          9           0       -0.733204    0.525694   -1.406872
      8          9           0       -1.754908    0.705141    0.511133
      9         30           0        2.726871   -0.138078   -1.914486
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.879845   0.000000
     3  O    2.670865   1.471465   0.000000
     4  O    2.659966   1.520221   2.475278   0.000000
     5  O    2.665837   1.473777   2.519229   2.505284   0.000000
     6  F    1.340066   2.664307   2.974188   3.062525   3.819976
     7  F    1.341790   2.658544   3.816440   2.961869   3.064001
     8  F    1.340503   2.652127   3.107873   3.821348   2.989295
     9  Zn   3.978198   3.254467   4.441017   2.004791   3.583360
                    6          7          8          9
     6  F    0.000000
     7  F    2.180425   0.000000
     8  F    2.180156   2.180556   0.000000
     9  Zn   4.471721   3.559548   5.165364   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.500311    0.729855   -0.002603
      2         16           0       -0.577514   -0.907767    0.018762
      3          8           0       -1.379351   -1.808582   -0.824326
      4          8           0        0.743101   -0.547938   -0.642731
      5          8           0       -0.448970   -1.244397    1.447810
      6          9           0       -1.756990    1.108878   -1.262061
      7          9           0       -0.765404    1.681070    0.593635
      8          9           0       -2.660656    0.604571    0.656831
      9         30           0        2.452376    0.280060   -0.000875
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6863023           0.6606290           0.5793252
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.3290631974 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.500311      0.729855     -0.002603
    2   S      2    2.4900  1.000     -0.577514     -0.907767      0.018762
    3   O      3    1.5200  1.000     -1.379351     -1.808582     -0.824326
    4   O      4    1.5200  1.000      0.743101     -0.547938     -0.642731
    5   O      5    1.5200  1.000     -0.448970     -1.244397      1.447810
    6   F      6    1.7300  1.000     -1.756990      1.108878     -1.262061
    7   F      7    1.7300  1.000     -0.765404      1.681070      0.593635
    8   F      8    1.7300  1.000     -2.660656      0.604571      0.656831
    9  Zn      9    1.3900  1.000      2.452376      0.280060     -0.000875
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.3333973667 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000263    0.000087    0.000095 Ang=  -0.03 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2339067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    600.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.89D-15 for    621    388.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    240.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.73D-15 for    196    112.
 Error on total polarization charges =  0.03065
 SCF Done:  E(RB3LYP) =  -2740.57673180     A.U. after    8 cycles
            NFock=  8  Conv=0.47D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000144437   -0.000119956    0.000023958
      2       16           0.000099739   -0.000123390   -0.000058064
      3        8           0.000003769   -0.000308297   -0.000137816
      4        8           0.000126309    0.000029000   -0.000010362
      5        8          -0.000179559    0.000060265    0.000272614
      6        9           0.000094513   -0.000084361   -0.000211309
      7        9          -0.000084046    0.000136886    0.000107087
      8        9          -0.000121325   -0.000221128    0.000204693
      9       30          -0.000083836    0.000630981   -0.000190801
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000630981 RMS     0.000187634

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000103863 RMS     0.000044626
 Search for a local minimum.
 Step number  31 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31
 DE= -4.94D-06 DEPred=-1.34D-06 R= 3.68D+00
 TightC=F SS=  1.41D+00  RLast= 7.17D-03 DXNew= 8.9191D-01 2.1502D-02
 Trust test= 3.68D+00 RLast= 7.17D-03 DXMaxT set to 5.30D-01
 ITU=  1  1  1  0  0  1  0  1  1  1  0 -1 -1  1 -1  1 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00374   0.00596   0.01447   0.03606   0.08290
     Eigenvalues ---    0.09011   0.09157   0.11055   0.16265   0.16833
     Eigenvalues ---    0.19750   0.24173   0.25672   0.26287   0.35048
     Eigenvalues ---    0.43432   0.48285   0.53054   0.55104   0.61688
     Eigenvalues ---    0.77586
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    31   30   29   28   27   26   25
 RFO step:  Lambda=-8.15765135D-07.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of    7
 DidBck=F Rises=F RFO-DIIS coefs:    1.57591   -0.36579   -0.73640    0.87808   -0.39124
                  RFO-DIIS coefs:    0.03945    0.00000
 Iteration  1 RMS(Cart)=  0.00064471 RMS(Int)=  0.00003099
 Iteration  2 RMS(Cart)=  0.00000038 RMS(Int)=  0.00003099
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55239  -0.00006   0.00042  -0.00031   0.00011   3.55250
    R2        2.53236  -0.00000  -0.00056   0.00023  -0.00033   2.53202
    R3        2.53561  -0.00000  -0.00050   0.00017  -0.00033   2.53528
    R4        2.53318   0.00010  -0.00030   0.00035   0.00006   2.53324
    R5        2.78067   0.00002   0.00023  -0.00017   0.00013   2.78079
    R6        2.87280  -0.00000  -0.00025   0.00030   0.00008   2.87288
    R7        2.78504   0.00010   0.00014  -0.00000   0.00014   2.78517
    R8        6.15005  -0.00004  -0.00016   0.00025   0.00010   6.15015
    R9        8.39231   0.00003   0.00120   0.00018   0.00132   8.39363
   R10        3.78851   0.00009   0.00026   0.00056   0.00087   3.78937
   R11        6.77157   0.00001   0.00138  -0.00021   0.00117   6.77274
    A1        1.92954   0.00006  -0.00012   0.00015   0.00002   1.92957
    A2        1.92160  -0.00000  -0.00018   0.00003  -0.00015   1.92145
    A3        1.91549  -0.00000  -0.00026   0.00005  -0.00021   1.91528
    A4        1.89867  -0.00003   0.00031  -0.00019   0.00012   1.89879
    A5        1.89967  -0.00001   0.00008   0.00005   0.00013   1.89980
    A6        1.89838  -0.00001   0.00019  -0.00009   0.00010   1.89849
    A7        1.83309   0.00003  -0.00021   0.00011  -0.00010   1.83299
    A8        1.78779  -0.00003   0.00064  -0.00031   0.00024   1.78803
    A9        1.82639  -0.00008  -0.00024   0.00002  -0.00023   1.82615
   A10        1.94869  -0.00001   0.00025  -0.00017   0.00015   1.94884
   A11        2.05247   0.00001  -0.00060   0.00016  -0.00043   2.05204
   A12        1.98255   0.00007   0.00025   0.00013   0.00039   1.98294
   A13        0.14691   0.00004  -0.00028   0.00021  -0.00007   0.14683
   A14        0.60288   0.00001  -0.00016  -0.00000  -0.00017   0.60271
   A15        0.74278   0.00006  -0.00017   0.00021   0.00001   0.74278
   A16        4.21827   0.00007   0.00060   0.00017   0.00070   4.21897
   A17        2.08772   0.00001  -0.00045  -0.00019  -0.00058   2.08713
    D1       -0.90193  -0.00000  -0.00019   0.00011  -0.00008  -0.90202
    D2        1.13607  -0.00002   0.00028  -0.00016   0.00014   1.13621
    D3       -3.07429   0.00002   0.00073  -0.00014   0.00058  -3.07371
    D4       -3.00032   0.00000  -0.00038   0.00024  -0.00015  -3.00047
    D5       -0.96231  -0.00002   0.00009  -0.00003   0.00008  -0.96224
    D6        1.11051   0.00002   0.00054  -0.00001   0.00052   1.11102
    D7        1.19375   0.00001  -0.00034   0.00030  -0.00005   1.19370
    D8       -3.05143  -0.00001   0.00013   0.00003   0.00018  -3.05125
    D9       -0.97861   0.00003   0.00058   0.00005   0.00062  -0.97799
   D10        2.24348   0.00010   0.00594   0.00038   0.00634   2.24982
   D11       -0.55794   0.00002   0.00029   0.00003   0.00029  -0.55765
   D12       -0.27807   0.00006  -0.00110   0.00023  -0.00088  -0.27895
         Item               Value     Threshold  Converged?
 Maximum Force            0.000104     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.002228     0.001800     NO 
 RMS     Displacement     0.000645     0.001200     YES
 Predicted change in Energy=-2.946924D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.850272   -0.003550   -0.179616
      2         16           0        0.806783    0.046346    0.706787
      3          8           0        0.602565   -0.728374    1.941091
      4          8           0        1.721139   -0.679883   -0.266732
      5          8           0        1.112079    1.481608    0.844812
      6          9           0       -1.285072   -1.265800   -0.293517
      7          9           0       -0.732522    0.525411   -1.406913
      8          9           0       -1.754543    0.705399    0.510827
      9         30           0        2.725692   -0.137800   -1.915382
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.879902   0.000000
     3  O    2.670861   1.471531   0.000000
     4  O    2.660295   1.520262   2.475489   0.000000
     5  O    2.665702   1.473850   2.519019   2.505699   0.000000
     6  F    1.339889   2.664244   2.974134   3.062895   3.819736
     7  F    1.341613   2.658325   3.816224   2.961959   3.063843
     8  F    1.340532   2.652008   3.107623   3.821515   2.988574
     9  Zn   3.977238   3.254519   4.441715   2.005250   3.583978
                    6          7          8          9
     6  F    0.000000
     7  F    2.180230   0.000000
     8  F    2.180137   2.180517   0.000000
     9  Zn   4.470913   3.557756   5.164299   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.499506    0.730478   -0.002701
      2         16           0       -0.577900   -0.907880    0.018637
      3          8           0       -1.380832   -1.808172   -0.824084
      4          8           0        0.743035   -0.549418   -0.643052
      5          8           0       -0.450108   -1.244548    1.447817
      6          9           0       -1.756217    1.109501   -1.261963
      7          9           0       -0.763709    1.680941    0.593242
      8          9           0       -2.659710    0.605886    0.657169
      9         30           0        2.452113    0.279779   -0.000782
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6859691           0.6608175           0.5794246
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.3464417862 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.499506      0.730478     -0.002701
    2   S      2    2.4900  1.000     -0.577900     -0.907880      0.018637
    3   O      3    1.5200  1.000     -1.380832     -1.808172     -0.824084
    4   O      4    1.5200  1.000      0.743035     -0.549418     -0.643052
    5   O      5    1.5200  1.000     -0.450108     -1.244548      1.447817
    6   F      6    1.7300  1.000     -1.756217      1.109501     -1.261963
    7   F      7    1.7300  1.000     -0.763709      1.680941      0.593242
    8   F      8    1.7300  1.000     -2.659710      0.605886      0.657169
    9  Zn      9    1.3900  1.000      2.452113      0.279779     -0.000782
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.3507755660 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000021   -0.000007    0.000188 Ang=   0.02 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2339067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.77D-15 for    729.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.46D-15 for    804    141.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.33D-15 for    376.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.66D-15 for    391    298.
 Error on total polarization charges =  0.03065
 SCF Done:  E(RB3LYP) =  -2740.57673132     A.U. after    8 cycles
            NFock=  8  Conv=0.21D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000250836   -0.000064544    0.000150802
      2       16           0.000025076   -0.000080676    0.000065559
      3        8           0.000039580   -0.000332743   -0.000193312
      4        8           0.000102810    0.000114734   -0.000036706
      5        8          -0.000131991    0.000001093    0.000210934
      6        9           0.000035657   -0.000195916   -0.000220653
      7        9          -0.000100347    0.000192634   -0.000022314
      8        9          -0.000138757   -0.000232018    0.000190732
      9       30          -0.000082866    0.000597436   -0.000145042
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000597436 RMS     0.000189368

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000137256 RMS     0.000046315
 Search for a local minimum.
 Step number  32 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32
 DE=  4.80D-07 DEPred=-2.95D-07 R=-1.63D+00
 Trust test=-1.63D+00 RLast= 6.91D-03 DXMaxT set to 2.65D-01
 ITU= -1  1  1  1  0  0  1  0  1  1  1  0 -1 -1  1 -1  1 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00367   0.00405   0.01388   0.02846   0.08641
     Eigenvalues ---    0.09076   0.09692   0.10317   0.14177   0.16283
     Eigenvalues ---    0.20034   0.23728   0.25236   0.25664   0.32992
     Eigenvalues ---    0.43440   0.47866   0.54404   0.55119   0.62836
     Eigenvalues ---    0.89647
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    32   31   30   29   28   27   26   25
 RFO step:  Lambda=-8.83018311D-07.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of    8
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=T En-DIIS coefs:    1.00000    0.00000    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00141168 RMS(Int)=  0.00000356
 Iteration  2 RMS(Cart)=  0.00000415 RMS(Int)=  0.00000214
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000214
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55250  -0.00006   0.00000  -0.00007  -0.00007   3.55243
    R2        2.53202   0.00012   0.00000  -0.00027  -0.00027   2.53175
    R3        2.53528   0.00014   0.00000  -0.00025  -0.00025   2.53503
    R4        2.53324   0.00009   0.00000   0.00018   0.00018   2.53342
    R5        2.78079  -0.00001   0.00000   0.00006   0.00007   2.78086
    R6        2.87288  -0.00002   0.00000   0.00032   0.00032   2.87320
    R7        2.78517   0.00006   0.00000   0.00021   0.00021   2.78538
    R8        6.15015  -0.00001   0.00000   0.00014   0.00014   6.15029
    R9        8.39363   0.00000   0.00000   0.00129   0.00128   8.39491
   R10        3.78937   0.00006   0.00000   0.00024   0.00024   3.78961
   R11        6.77274  -0.00001   0.00000   0.00270   0.00270   6.77544
    A1        1.92957   0.00007   0.00000   0.00014   0.00014   1.92971
    A2        1.92145   0.00005   0.00000  -0.00004  -0.00004   1.92141
    A3        1.91528   0.00002   0.00000  -0.00016  -0.00016   1.91511
    A4        1.89879  -0.00006   0.00000   0.00016   0.00016   1.89895
    A5        1.89980  -0.00004   0.00000  -0.00006  -0.00006   1.89973
    A6        1.89849  -0.00004   0.00000  -0.00004  -0.00004   1.89845
    A7        1.83299   0.00003   0.00000   0.00004   0.00004   1.83303
    A8        1.78803  -0.00004   0.00000   0.00001   0.00001   1.78804
    A9        1.82615  -0.00005   0.00000  -0.00017  -0.00017   1.82598
   A10        1.94884  -0.00001   0.00000   0.00003   0.00003   1.94887
   A11        2.05204   0.00003   0.00000  -0.00024  -0.00024   2.05180
   A12        1.98294   0.00002   0.00000   0.00032   0.00032   1.98327
   A13        0.14683   0.00001   0.00000  -0.00069  -0.00068   0.14615
   A14        0.60271   0.00001   0.00000  -0.00012  -0.00012   0.60259
   A15        0.74278   0.00002   0.00000  -0.00034  -0.00035   0.74244
   A16        4.21897   0.00005   0.00000   0.00083   0.00082   4.21979
   A17        2.08713  -0.00003   0.00000  -0.00231  -0.00231   2.08482
    D1       -0.90202   0.00002   0.00000  -0.00060  -0.00061  -0.90262
    D2        1.13621  -0.00000   0.00000  -0.00055  -0.00055   1.13566
    D3       -3.07371  -0.00001   0.00000  -0.00026  -0.00026  -3.07397
    D4       -3.00047   0.00001   0.00000  -0.00087  -0.00087  -3.00134
    D5       -0.96224  -0.00000   0.00000  -0.00082  -0.00082  -0.96306
    D6        1.11102  -0.00001   0.00000  -0.00053  -0.00053   1.11050
    D7        1.19370   0.00002   0.00000  -0.00070  -0.00070   1.19301
    D8       -3.05125   0.00000   0.00000  -0.00065  -0.00064  -3.05190
    D9       -0.97799  -0.00001   0.00000  -0.00035  -0.00035  -0.97834
   D10        2.24982   0.00007   0.00000   0.01202   0.01202   2.26184
   D11       -0.55765   0.00003   0.00000   0.00115   0.00115  -0.55650
   D12       -0.27895   0.00002   0.00000  -0.00201  -0.00201  -0.28095
         Item               Value     Threshold  Converged?
 Maximum Force            0.000137     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.005571     0.001800     NO 
 RMS     Displacement     0.001414     0.001200     NO 
 Predicted change in Energy=-4.412940D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.849591   -0.003615   -0.179980
      2         16           0        0.806883    0.046506    0.707414
      3          8           0        0.602001   -0.728032    1.941765
      4          8           0        1.722001   -0.679845   -0.265561
      5          8           0        1.111595    1.481980    0.845719
      6          9           0       -1.284007   -1.265775   -0.294686
      7          9           0       -0.731319    0.526101   -1.406758
      8          9           0       -1.754457    0.704776    0.510443
      9         30           0        2.722744   -0.138741   -1.916999
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.879863   0.000000
     3  O    2.670899   1.471567   0.000000
     4  O    2.660394   1.520430   2.475683   0.000000
     5  O    2.665577   1.473961   2.518959   2.506197   0.000000
     6  F    1.339747   2.664226   2.974543   3.062718   3.819632
     7  F    1.341480   2.658156   3.816175   2.962332   3.063280
     8  F    1.340628   2.651900   3.107171   3.821664   2.988429
     9  Zn   3.974553   3.254594   4.442395   2.005375   3.585408
                    6          7          8          9
     6  F    0.000000
     7  F    2.180135   0.000000
     8  F    2.180052   2.180457   0.000000
     9  Zn   4.467231   3.554280   5.162298   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.497516    0.731615   -0.002821
      2         16           0       -0.578898   -0.908376    0.018552
      3          8           0       -1.383245   -1.807198   -0.824449
      4          8           0        0.743011   -0.552189   -0.642807
      5          8           0       -0.452574   -1.245472    1.447877
      6          9           0       -1.752657    1.111714   -1.261927
      7          9           0       -0.760631    1.680308    0.594298
      8          9           0       -2.658529    0.608601    0.656118
      9         30           0        2.451209    0.279253   -0.000709
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6849697           0.6613528           0.5797220
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.4124754628 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.497516      0.731615     -0.002821
    2   S      2    2.4900  1.000     -0.578898     -0.908376      0.018552
    3   O      3    1.5200  1.000     -1.383245     -1.807198     -0.824449
    4   O      4    1.5200  1.000      0.743011     -0.552189     -0.642807
    5   O      5    1.5200  1.000     -0.452574     -1.245472      1.447877
    6   F      6    1.7300  1.000     -1.752657      1.111714     -1.261927
    7   F      7    1.7300  1.000     -0.760631      1.680308      0.594298
    8   F      8    1.7300  1.000     -2.658529      0.608601      0.656118
    9  Zn      9    1.3900  1.000      2.451209      0.279253     -0.000709
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.4168085172 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000106    0.000082    0.000393 Ang=  -0.05 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2339067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for    427.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.50D-15 for    669    233.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for    552.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-15 for    732    213.
 Error on total polarization charges =  0.03065
 SCF Done:  E(RB3LYP) =  -2740.57673355     A.U. after    8 cycles
            NFock=  8  Conv=0.35D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000229220    0.000016663    0.000268106
      2       16           0.000063042   -0.000046099    0.000079379
      3        8           0.000065242   -0.000341872   -0.000234555
      4        8          -0.000009233    0.000218558    0.000023753
      5        8          -0.000109341   -0.000118052    0.000164782
      6        9           0.000017430   -0.000284054   -0.000234837
      7        9          -0.000096901    0.000212539   -0.000118760
      8        9          -0.000116823   -0.000243709    0.000174353
      9       30          -0.000042636    0.000586027   -0.000122220
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000586027 RMS     0.000200291

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000230958 RMS     0.000062719
 Search for a local minimum.
 Step number  33 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
 DE= -2.23D-06 DEPred=-4.41D-07 R= 5.06D+00
 TightC=F SS=  1.41D+00  RLast= 1.30D-02 DXNew= 4.4595D-01 3.9057D-02
 Trust test= 5.06D+00 RLast= 1.30D-02 DXMaxT set to 2.65D-01
 ITU=  1 -1  1  1  1  0  0  1  0  1  1  1  0 -1 -1  1 -1  1 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00304   0.00368   0.01385   0.02776   0.08759
     Eigenvalues ---    0.09100   0.09711   0.10495   0.13696   0.16059
     Eigenvalues ---    0.19472   0.23364   0.25037   0.25542   0.32780
     Eigenvalues ---    0.44241   0.45916   0.54985   0.55186   0.63600
     Eigenvalues ---    0.92809
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    33   32   31   30   29   28   27   26   25
 RFO step:  Lambda=-4.10734359D-07.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of    9
 DidBck=F Rises=F RFO-DIIS coefs:    1.28185    0.26578   -0.71413    0.16649    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00068831 RMS(Int)=  0.00000240
 Iteration  2 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000234
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55243  -0.00004   0.00009  -0.00014  -0.00005   3.55238
    R2        2.53175   0.00021  -0.00015   0.00022   0.00007   2.53182
    R3        2.53503   0.00023  -0.00013   0.00022   0.00008   2.53512
    R4        2.53342   0.00007   0.00009   0.00001   0.00010   2.53352
    R5        2.78086  -0.00004   0.00003  -0.00004  -0.00000   2.78086
    R6        2.87320  -0.00012   0.00013  -0.00008   0.00005   2.87325
    R7        2.78538  -0.00003  -0.00002  -0.00001  -0.00003   2.78535
    R8        6.15029   0.00001  -0.00013   0.00018   0.00006   6.15035
    R9        8.39491  -0.00002   0.00063   0.00008   0.00070   8.39561
   R10        3.78961   0.00009   0.00030   0.00032   0.00061   3.79022
   R11        6.77544  -0.00004   0.00081  -0.00029   0.00053   6.77597
    A1        1.92971   0.00004   0.00004   0.00001   0.00006   1.92976
    A2        1.92141   0.00007  -0.00013   0.00026   0.00014   1.92154
    A3        1.91511   0.00002  -0.00015   0.00006  -0.00009   1.91502
    A4        1.89895  -0.00007   0.00008  -0.00012  -0.00004   1.89891
    A5        1.89973  -0.00003   0.00009  -0.00014  -0.00006   1.89968
    A6        1.89845  -0.00004   0.00008  -0.00008  -0.00001   1.89844
    A7        1.83303  -0.00000   0.00012  -0.00015  -0.00002   1.83301
    A8        1.78804  -0.00002   0.00015  -0.00016  -0.00002   1.78802
    A9        1.82598  -0.00001  -0.00015   0.00014  -0.00000   1.82598
   A10        1.94887   0.00000  -0.00003  -0.00009  -0.00012   1.94875
   A11        2.05180   0.00004  -0.00019   0.00030   0.00011   2.05191
   A12        1.98327  -0.00001   0.00014  -0.00010   0.00004   1.98331
   A13        0.14615  -0.00002  -0.00025  -0.00002  -0.00026   0.14588
   A14        0.60259   0.00000  -0.00009   0.00005  -0.00004   0.60255
   A15        0.74244  -0.00002  -0.00008   0.00003  -0.00006   0.74238
   A16        4.21979   0.00000   0.00064  -0.00020   0.00044   4.22023
   A17        2.08482  -0.00005  -0.00093  -0.00032  -0.00125   2.08357
    D1       -0.90262   0.00002   0.00007   0.00027   0.00034  -0.90229
    D2        1.13566   0.00001   0.00015   0.00004   0.00019   1.13585
    D3       -3.07397  -0.00002   0.00031  -0.00008   0.00022  -3.07375
    D4       -3.00134   0.00003   0.00003   0.00024   0.00027  -3.00107
    D5       -0.96306   0.00002   0.00011   0.00001   0.00012  -0.96294
    D6        1.11050  -0.00001   0.00026  -0.00011   0.00015   1.11065
    D7        1.19301   0.00002   0.00011   0.00014   0.00025   1.19325
    D8       -3.05190   0.00001   0.00019  -0.00009   0.00010  -3.05180
    D9       -0.97834  -0.00002   0.00034  -0.00021   0.00013  -0.97821
   D10        2.26184   0.00003   0.00665   0.00005   0.00670   2.26853
   D11       -0.55650   0.00004   0.00042   0.00016   0.00058  -0.55592
   D12       -0.28095   0.00000  -0.00112   0.00010  -0.00101  -0.28197
         Item               Value     Threshold  Converged?
 Maximum Force            0.000231     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.002906     0.001800     NO 
 RMS     Displacement     0.000689     0.001200     YES
 Predicted change in Energy=-2.040144D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.849215   -0.003632   -0.180145
      2         16           0        0.806932    0.046538    0.707803
      3          8           0        0.601663   -0.728147    1.941996
      4          8           0        1.722390   -0.679849   -0.264867
      5          8           0        1.111549    1.482003    0.846210
      6          9           0       -1.283760   -1.265791   -0.294792
      7          9           0       -0.730667    0.525901   -1.407024
      8          9           0       -1.754248    0.704924    0.509993
      9         30           0        2.721206   -0.138591   -1.917815
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.879838   0.000000
     3  O    2.670853   1.471566   0.000000
     4  O    2.660376   1.520457   2.475602   0.000000
     5  O    2.665541   1.473943   2.519027   2.506237   0.000000
     6  F    1.339783   2.664282   2.974408   3.062869   3.819654
     7  F    1.341525   2.658288   3.816239   2.962406   3.063487
     8  F    1.340682   2.651838   3.107193   3.821652   2.988258
     9  Zn   3.973111   3.254626   4.442767   2.005700   3.585688
                    6          7          8          9
     6  F    0.000000
     7  F    2.180167   0.000000
     8  F    2.180082   2.180532   0.000000
     9  Zn   4.465930   3.552166   5.160955   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.496485    0.732140   -0.002821
      2         16           0       -0.579410   -0.908685    0.018597
      3          8           0       -1.384568   -1.806725   -0.824464
      4          8           0        0.742800   -0.553749   -0.642894
      5          8           0       -0.453348   -1.245822    1.447917
      6          9           0       -1.751606    1.112351   -1.261937
      7          9           0       -0.758716    1.680370    0.594041
      8          9           0       -2.657532    0.610167    0.656361
      9         30           0        2.450702    0.279016   -0.000710
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6843817           0.6616416           0.5798805
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.4403637272 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.496485      0.732140     -0.002821
    2   S      2    2.4900  1.000     -0.579410     -0.908685      0.018597
    3   O      3    1.5200  1.000     -1.384568     -1.806725     -0.824464
    4   O      4    1.5200  1.000      0.742800     -0.553749     -0.642894
    5   O      5    1.5200  1.000     -0.453348     -1.245822      1.447917
    6   F      6    1.7300  1.000     -1.751606      1.112351     -1.261937
    7   F      7    1.7300  1.000     -0.758716      1.680370      0.594041
    8   F      8    1.7300  1.000     -2.657532      0.610167      0.656361
    9  Zn      9    1.3900  1.000      2.450702      0.279016     -0.000710
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.4446965114 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000021   -0.000013    0.000193 Ang=   0.02 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2344368.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    602.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.15D-15 for    780    225.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for    556.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.01D-15 for    801    224.
 Error on total polarization charges =  0.03065
 SCF Done:  E(RB3LYP) =  -2740.57673292     A.U. after    7 cycles
            NFock=  7  Conv=0.69D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000172896    0.000022693    0.000262020
      2       16           0.000081327   -0.000101997    0.000052721
      3        8           0.000063656   -0.000323277   -0.000224502
      4        8          -0.000017648    0.000260874   -0.000025101
      5        8          -0.000106963   -0.000109617    0.000173512
      6        9           0.000036441   -0.000256962   -0.000231925
      7        9          -0.000091931    0.000201212   -0.000079400
      8        9          -0.000097731   -0.000257767    0.000150021
      9       30          -0.000040046    0.000564841   -0.000077346
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000564841 RMS     0.000192633

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000189372 RMS     0.000053987
 Search for a local minimum.
 Step number  34 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34
 DE=  6.31D-07 DEPred=-2.04D-07 R=-3.09D+00
 Trust test=-3.09D+00 RLast= 7.05D-03 DXMaxT set to 1.33D-01
 ITU= -1  1 -1  1  1  1  0  0  1  0  1  1  1  0 -1 -1  1 -1  1 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00249   0.00369   0.01348   0.02765   0.08645
     Eigenvalues ---    0.09059   0.09175   0.11004   0.13416   0.16285
     Eigenvalues ---    0.19846   0.23383   0.24801   0.26074   0.31855
     Eigenvalues ---    0.44875   0.46895   0.54958   0.55845   0.63415
     Eigenvalues ---    0.68107
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    34   33   32   31   30   29   28   27   26   25
 RFO step:  Lambda=-4.18298249D-07.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 RFO-DIIS uses    3 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did    42 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.00422    0.68568    0.00000    0.09658    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.21352    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00253493 RMS(Int)=  0.00003141
 Iteration  2 RMS(Cart)=  0.00000790 RMS(Int)=  0.00002936
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002936
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55238  -0.00004   0.00169  -0.00127   0.00041   3.55279
    R2        2.53182   0.00018  -0.00026   0.00052   0.00026   2.53209
    R3        2.53512   0.00019  -0.00000   0.00035   0.00034   2.53546
    R4        2.53352   0.00003  -0.00073   0.00062  -0.00011   2.53341
    R5        2.78086  -0.00005   0.00052  -0.00038   0.00013   2.78099
    R6        2.87325  -0.00012  -0.00217   0.00141  -0.00083   2.87241
    R7        2.78535  -0.00002  -0.00008  -0.00013  -0.00021   2.78514
    R8        6.15035   0.00000   0.00554  -0.00422   0.00136   6.15171
    R9        8.39561  -0.00002   0.00074   0.00065   0.00141   8.39703
   R10        3.79022   0.00005  -0.00007   0.00133   0.00119   3.79141
   R11        6.77597  -0.00004   0.01802  -0.01287   0.00516   6.78113
    A1        1.92976   0.00002  -0.00015   0.00015   0.00000   1.92976
    A2        1.92154   0.00006  -0.00058   0.00083   0.00025   1.92180
    A3        1.91502   0.00004   0.00017  -0.00018  -0.00001   1.91502
    A4        1.89891  -0.00005   0.00020  -0.00039  -0.00019   1.89872
    A5        1.89968  -0.00003   0.00017  -0.00023  -0.00006   1.89962
    A6        1.89844  -0.00004   0.00020  -0.00020  -0.00000   1.89844
    A7        1.83301  -0.00003   0.00067  -0.00082  -0.00012   1.83289
    A8        1.78802  -0.00001   0.00085  -0.00048   0.00039   1.78841
    A9        1.82598  -0.00001  -0.00043   0.00035  -0.00004   1.82594
   A10        1.94875   0.00003  -0.00076   0.00037  -0.00043   1.94832
   A11        2.05191   0.00004  -0.00143   0.00143  -0.00001   2.05190
   A12        1.98331  -0.00002   0.00142  -0.00113   0.00027   1.98358
   A13        0.14588  -0.00003  -0.00366   0.00211  -0.00154   0.14434
   A14        0.60255   0.00000  -0.00025   0.00013  -0.00011   0.60244
   A15        0.74238  -0.00003  -0.00409   0.00286  -0.00123   0.74115
   A16        4.22023  -0.00002  -0.00296   0.00283  -0.00013   4.22010
   A17        2.08357  -0.00005  -0.00212  -0.00092  -0.00301   2.08056
    D1       -0.90229   0.00000   0.00985  -0.00546   0.00440  -0.89788
    D2        1.13585   0.00001   0.00962  -0.00556   0.00404   1.13989
    D3       -3.07375  -0.00002   0.01137  -0.00687   0.00449  -3.06926
    D4       -3.00107   0.00002   0.01007  -0.00561   0.00448  -2.99659
    D5       -0.96294   0.00003   0.00984  -0.00571   0.00412  -0.95882
    D6        1.11065  -0.00001   0.01160  -0.00702   0.00457   1.11522
    D7        1.19325   0.00000   0.01008  -0.00576   0.00433   1.19758
    D8       -3.05180   0.00002   0.00985  -0.00587   0.00397  -3.04783
    D9       -0.97821  -0.00002   0.01160  -0.00718   0.00442  -0.97379
   D10        2.26853   0.00001  -0.00592   0.01788   0.01198   2.28052
   D11       -0.55592   0.00004   0.00226  -0.00045   0.00178  -0.55414
   D12       -0.28197   0.00000  -0.00234  -0.00045  -0.00267  -0.28464
         Item               Value     Threshold  Converged?
 Maximum Force            0.000189     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.006066     0.001800     NO 
 RMS     Displacement     0.002540     0.001200     NO 
 Predicted change in Energy=-3.309480D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.848744   -0.003635   -0.180414
      2         16           0        0.807139    0.046361    0.708498
      3          8           0        0.601634   -0.730334    1.941472
      4          8           0        1.723625   -0.678159   -0.263908
      5          8           0        1.110589    1.481732    0.849227
      6          9           0       -1.285042   -1.265586   -0.292283
      7          9           0       -0.729019    0.522691   -1.408757
      8          9           0       -1.753168    0.707751    0.507498
      9         30           0        2.718836   -0.137464   -1.919977
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.880057   0.000000
     3  O    2.670972   1.471635   0.000000
     4  O    2.660646   1.520016   2.474932   0.000000
     5  O    2.665608   1.473831   2.518982   2.505995   0.000000
     6  F    1.339922   2.664580   2.972491   3.065608   3.819666
     7  F    1.341708   2.658842   3.816378   2.961112   3.066335
     8  F    1.340625   2.651982   3.109576   3.821506   2.986122
     9  Zn   3.971349   3.255343   4.443515   2.006330   3.588418
                    6          7          8          9
     6  F    0.000000
     7  F    2.180277   0.000000
     8  F    2.180104   2.180633   0.000000
     9  Zn   4.466887   3.547514   5.158085   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.494920    0.733207   -0.002800
      2         16           0       -0.580437   -0.909313    0.018707
      3          8           0       -1.386381   -1.805536   -0.825657
      4          8           0        0.742590   -0.556990   -0.641533
      5          8           0       -0.456475   -1.247354    1.447881
      6          9           0       -1.753036    1.111814   -1.261936
      7          9           0       -0.753955    1.681554    0.590317
      8          9           0       -2.654268    0.614247    0.659798
      9         30           0        2.450332    0.278676   -0.000722
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6830081           0.6619710           0.5799761
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.4320112377 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.494920      0.733207     -0.002800
    2   S      2    2.4900  1.000     -0.580437     -0.909313      0.018707
    3   O      3    1.5200  1.000     -1.386381     -1.805536     -0.825657
    4   O      4    1.5200  1.000      0.742590     -0.556990     -0.641533
    5   O      5    1.5200  1.000     -0.456475     -1.247354      1.447881
    6   F      6    1.7300  1.000     -1.753036      1.111814     -1.261936
    7   F      7    1.7300  1.000     -0.753955      1.681554      0.590317
    8   F      8    1.7300  1.000     -2.654268      0.614247      0.659798
    9  Zn      9    1.3900  1.000      2.450332      0.278676     -0.000722
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.4363439285 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000187   -0.000103    0.000367 Ang=   0.05 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2333772.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    235.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.67D-15 for    737    244.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    235.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.65D-15 for    852    181.
 Error on total polarization charges =  0.03064
 SCF Done:  E(RB3LYP) =  -2740.57672848     A.U. after    8 cycles
            NFock=  8  Conv=0.48D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000177069   -0.000035661    0.000165500
      2       16          -0.000094336   -0.000197009    0.000237325
      3        8           0.000035388   -0.000256689   -0.000221187
      4        8           0.000142646    0.000149059   -0.000350782
      5        8          -0.000082536    0.000008307    0.000169874
      6        9           0.000083466   -0.000176694   -0.000231193
      7        9          -0.000082206    0.000179949    0.000045656
      8        9          -0.000114333   -0.000256098    0.000155031
      9       30          -0.000065158    0.000584835    0.000029775
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000584835 RMS     0.000198530

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000116283 RMS     0.000052622
 Search for a local minimum.
 Step number  35 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35
 DE=  4.44D-06 DEPred=-3.31D-07 R=-1.34D+01
 Trust test=-1.34D+01 RLast= 1.92D-02 DXMaxT set to 6.63D-02
 ITU= -1 -1  1 -1  1  1  1  0  0  1  0  1  1  1  0 -1 -1  1 -1  1
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00245   0.00361   0.01430   0.02741   0.07962
     Eigenvalues ---    0.09027   0.09110   0.10515   0.13687   0.16468
     Eigenvalues ---    0.20127   0.23715   0.24667   0.26686   0.31843
     Eigenvalues ---    0.42885   0.48109   0.52814   0.55665   0.56511
     Eigenvalues ---    0.63257
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    35   34   33   32   31   30   29   28   27   26
 RFO step:  Lambda=-7.47695342D-07.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 RFO-DIIS uses    3 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T RFO-DIIS coefs:    0.21130    1.60202   -0.81331    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00166177 RMS(Int)=  0.00000333
 Iteration  2 RMS(Cart)=  0.00000187 RMS(Int)=  0.00000080
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000080
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55279  -0.00010  -0.00037  -0.00016  -0.00052   3.55227
    R2        2.53209   0.00009  -0.00015   0.00026   0.00011   2.53220
    R3        2.53546   0.00007  -0.00020   0.00024   0.00004   2.53550
    R4        2.53341   0.00005   0.00017   0.00001   0.00018   2.53359
    R5        2.78099  -0.00011  -0.00010  -0.00009  -0.00019   2.78080
    R6        2.87241   0.00012   0.00070  -0.00008   0.00062   2.87303
    R7        2.78514   0.00010   0.00014  -0.00006   0.00008   2.78521
    R8        6.15171   0.00002  -0.00102  -0.00025  -0.00127   6.15044
    R9        8.39703   0.00002  -0.00054  -0.00031  -0.00085   8.39618
   R10        3.79141  -0.00008  -0.00044  -0.00022  -0.00066   3.79076
   R11        6.78113  -0.00005  -0.00364  -0.00086  -0.00450   6.77663
    A1        1.92976   0.00000   0.00004  -0.00005  -0.00000   1.92976
    A2        1.92180   0.00002  -0.00009   0.00014   0.00005   1.92185
    A3        1.91502   0.00006  -0.00007   0.00016   0.00009   1.91511
    A4        1.89872  -0.00002   0.00012  -0.00017  -0.00006   1.89866
    A5        1.89962  -0.00002  -0.00000  -0.00002  -0.00002   1.89960
    A6        1.89844  -0.00004  -0.00000  -0.00006  -0.00007   1.89837
    A7        1.83289  -0.00007   0.00007  -0.00018  -0.00011   1.83279
    A8        1.78841  -0.00006  -0.00032  -0.00010  -0.00042   1.78799
    A9        1.82594   0.00000   0.00003   0.00009   0.00012   1.82606
   A10        1.94832   0.00008   0.00024   0.00003   0.00027   1.94858
   A11        2.05190   0.00004   0.00010   0.00031   0.00041   2.05231
   A12        1.98358  -0.00002  -0.00018  -0.00021  -0.00039   1.98319
   A13        0.14434   0.00004   0.00100  -0.00000   0.00100   0.14534
   A14        0.60244   0.00001   0.00006   0.00007   0.00013   0.60256
   A15        0.74115   0.00005   0.00092   0.00006   0.00098   0.74213
   A16        4.22010  -0.00001   0.00046  -0.00017   0.00029   4.22039
   A17        2.08056  -0.00003   0.00136  -0.00021   0.00115   2.08171
    D1       -0.89788  -0.00002  -0.00320   0.00018  -0.00301  -0.90090
    D2        1.13989   0.00001  -0.00304   0.00010  -0.00293   1.13696
    D3       -3.06926  -0.00003  -0.00336  -0.00013  -0.00349  -3.07275
    D4       -2.99659  -0.00001  -0.00332   0.00034  -0.00298  -2.99957
    D5       -0.95882   0.00003  -0.00315   0.00026  -0.00290  -0.96171
    D6        1.11522  -0.00001  -0.00348   0.00003  -0.00345   1.11177
    D7        1.19758  -0.00001  -0.00321   0.00023  -0.00299   1.19460
    D8       -3.04783   0.00003  -0.00305   0.00015  -0.00290  -3.05073
    D9       -0.97379  -0.00002  -0.00338  -0.00009  -0.00346  -0.97725
   D10        2.28052   0.00001  -0.00400   0.00002  -0.00398   2.27654
   D11       -0.55414   0.00002  -0.00093   0.00012  -0.00081  -0.55495
   D12       -0.28464   0.00009   0.00128   0.00010   0.00139  -0.28325
         Item               Value     Threshold  Converged?
 Maximum Force            0.000116     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.004166     0.001800     NO 
 RMS     Displacement     0.001662     0.001200     NO 
 Predicted change in Energy=-3.714281D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.848728   -0.003596   -0.180222
      2         16           0        0.807033    0.046550    0.708320
      3          8           0        0.601214   -0.728860    1.941929
      4          8           0        1.722841   -0.679410   -0.264162
      5          8           0        1.111576    1.481918    0.847136
      6          9           0       -1.283789   -1.265852   -0.294159
      7          9           0       -0.729832    0.524895   -1.407736
      8          9           0       -1.753875    0.705756    0.509023
      9         30           0        2.719409   -0.138045   -1.918773
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.879779   0.000000
     3  O    2.670556   1.471534   0.000000
     4  O    2.660214   1.520343   2.475344   0.000000
     5  O    2.665523   1.473872   2.519242   2.505986   0.000000
     6  F    1.339981   2.664376   2.973497   3.063436   3.819760
     7  F    1.341726   2.658658   3.816260   2.962046   3.064494
     8  F    1.340720   2.651891   3.107698   3.821525   2.987902
     9  Zn   3.971429   3.254670   4.443066   2.005982   3.586037
                    6          7          8          9
     6  F    0.000000
     7  F    2.180297   0.000000
     8  F    2.180211   2.180674   0.000000
     9  Zn   4.465077   3.549354   5.159116   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.495318    0.732602   -0.002719
      2         16           0       -0.579983   -0.909126    0.018706
      3          8           0       -1.386024   -1.805933   -0.824767
      4          8           0        0.742516   -0.555539   -0.642667
      5          8           0       -0.454153   -1.246438    1.447932
      6          9           0       -1.751235    1.112483   -1.261983
      7          9           0       -0.756123    1.680813    0.592863
      8          9           0       -2.655968    0.612287    0.657544
      9         30           0        2.450095    0.278782   -0.000759
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6836623           0.6619788           0.5800667
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.4762080777 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.495318      0.732602     -0.002719
    2   S      2    2.4900  1.000     -0.579983     -0.909126      0.018706
    3   O      3    1.5200  1.000     -1.386024     -1.805933     -0.824767
    4   O      4    1.5200  1.000      0.742516     -0.555539     -0.642667
    5   O      5    1.5200  1.000     -0.454153     -1.246438      1.447932
    6   F      6    1.7300  1.000     -1.751235      1.112483     -1.261983
    7   F      7    1.7300  1.000     -0.756123      1.680813      0.592863
    8   F      8    1.7300  1.000     -2.655968      0.612287      0.657544
    9  Zn      9    1.3900  1.000      2.450095      0.278782     -0.000759
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.4805405762 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000118    0.000047   -0.000150 Ang=  -0.02 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2344368.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    721.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.48D-15 for    819    222.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.78D-15 for     61.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-15 for    747    167.
 Error on total polarization charges =  0.03064
 SCF Done:  E(RB3LYP) =  -2740.57673103     A.U. after    8 cycles
            NFock=  8  Conv=0.38D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 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= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000049724   -0.000026666    0.000128930
      2       16           0.000052191   -0.000166646    0.000007297
      3        8           0.000066844   -0.000283895   -0.000170450
      4        8           0.000029522    0.000231095   -0.000136488
      5        8          -0.000115736   -0.000057100    0.000221217
      6        9           0.000092511   -0.000131641   -0.000210012
      7        9          -0.000077723    0.000163391    0.000066262
      8        9          -0.000062933   -0.000282986    0.000127032
      9       30          -0.000034399    0.000554449   -0.000033789
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000554449 RMS     0.000174272

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000046881 RMS     0.000021678
 Search for a local minimum.
 Step number  36 out of a maximum of   50
 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   20   18   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35   36
 DE= -2.55D-06 DEPred=-3.71D-07 R= 6.87D+00
 TightC=F SS=  1.41D+00  RLast= 1.16D-02 DXNew= 1.1149D-01 3.4801D-02
 Trust test= 6.87D+00 RLast= 1.16D-02 DXMaxT set to 6.63D-02
 ITU=  1 -1 -1  1 -1  1  1  1  0  0  1  0  1  1  1  0 -1 -1  1 -1
 ITU=  1 -1  1  1  1  1  1  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00236   0.00332   0.01321   0.02724   0.08149
     Eigenvalues ---    0.08964   0.09141   0.10574   0.13391   0.16424
     Eigenvalues ---    0.20253   0.22062   0.24530   0.26369   0.30783
     Eigenvalues ---    0.43217   0.45795   0.48980   0.55131   0.57943
     Eigenvalues ---    0.62976
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    36   35   34   33   32   31   30   29   28   27
 RFO step:  Lambda=-7.39436079D-08.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 RFO-DIIS uses    3 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=T RFO-DIIS coefs:    1.29100   -0.14945   -0.14156    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00016259 RMS(Int)=  0.00000022
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000022
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55227  -0.00003  -0.00009  -0.00010  -0.00019   3.55208
    R2        2.53220   0.00005   0.00007   0.00007   0.00014   2.53233
    R3        2.53550   0.00004   0.00006   0.00007   0.00013   2.53563
    R4        2.53359  -0.00002   0.00004  -0.00005  -0.00001   2.53358
    R5        2.78080  -0.00004  -0.00004  -0.00003  -0.00006   2.78073
    R6        2.87303  -0.00005   0.00006  -0.00013  -0.00007   2.87296
    R7        2.78521   0.00002  -0.00001   0.00003   0.00002   2.78524
    R8        6.15044  -0.00001  -0.00018  -0.00015  -0.00033   6.15010
    R9        8.39618  -0.00000  -0.00005  -0.00004  -0.00009   8.39609
   R10        3.79076  -0.00001  -0.00002  -0.00010  -0.00013   3.79063
   R11        6.77663  -0.00002  -0.00058  -0.00027  -0.00085   6.77578
    A1        1.92976   0.00000  -0.00000  -0.00000  -0.00001   1.92976
    A2        1.92185   0.00001   0.00005   0.00000   0.00005   1.92190
    A3        1.91511   0.00004   0.00003   0.00014   0.00017   1.91527
    A4        1.89866  -0.00002  -0.00004  -0.00007  -0.00011   1.89855
    A5        1.89960  -0.00002  -0.00001  -0.00002  -0.00004   1.89956
    A6        1.89837  -0.00002  -0.00002  -0.00005  -0.00007   1.89831
    A7        1.83279  -0.00004  -0.00005  -0.00010  -0.00015   1.83264
    A8        1.78799  -0.00001  -0.00007   0.00001  -0.00006   1.78793
    A9        1.82606  -0.00001   0.00003  -0.00004  -0.00001   1.82605
   A10        1.94858   0.00004   0.00002   0.00012   0.00014   1.94872
   A11        2.05231   0.00001   0.00012   0.00004   0.00015   2.05246
   A12        1.98319  -0.00001  -0.00007  -0.00005  -0.00012   1.98306
   A13        0.14534  -0.00001   0.00007   0.00000   0.00008   0.14542
   A14        0.60256   0.00000   0.00002   0.00001   0.00003   0.60260
   A15        0.74213  -0.00001   0.00011   0.00001   0.00012   0.74226
   A16        4.22039  -0.00001   0.00007  -0.00001   0.00006   4.22045
   A17        2.08171  -0.00002  -0.00009   0.00003  -0.00006   2.08165
    D1       -0.90090  -0.00002  -0.00025  -0.00002  -0.00027  -0.90117
    D2        1.13696   0.00001  -0.00028   0.00008  -0.00020   1.13675
    D3       -3.07275  -0.00001  -0.00038   0.00001  -0.00037  -3.07312
    D4       -2.99957  -0.00001  -0.00023   0.00007  -0.00016  -2.99973
    D5       -0.96171   0.00002  -0.00026   0.00017  -0.00009  -0.96181
    D6        1.11177   0.00000  -0.00036   0.00010  -0.00026   1.11151
    D7        1.19460  -0.00001  -0.00026   0.00004  -0.00022   1.19438
    D8       -3.05073   0.00002  -0.00028   0.00014  -0.00015  -3.05088
    D9       -0.97725  -0.00000  -0.00038   0.00007  -0.00032  -0.97757
   D10        2.27654   0.00000   0.00054  -0.00007   0.00047   2.27701
   D11       -0.55495   0.00002   0.00002   0.00002   0.00004  -0.55491
   D12       -0.28325   0.00002   0.00002   0.00006   0.00008  -0.28317
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.000427     0.001800     YES
 RMS     Displacement     0.000163     0.001200     YES
 Predicted change in Energy=-3.692989D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8798         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.34           -DE/DX =    0.0                 !
 ! R3    R(1,7)                  1.3417         -DE/DX =    0.0                 !
 ! R4    R(1,8)                  1.3407         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.4715         -DE/DX =    0.0                 !
 ! R6    R(2,4)                  1.5203         -DE/DX =    0.0                 !
 ! R7    R(2,5)                  1.4739         -DE/DX =    0.0                 !
 ! R8    R(2,9)                  3.2547         -DE/DX =    0.0                 !
 ! R9    R(3,9)                  4.4431         -DE/DX =    0.0                 !
 ! R10   R(4,9)                  2.006          -DE/DX =    0.0                 !
 ! R11   R(5,9)                  3.586          -DE/DX =    0.0                 !
 ! A1    A(2,1,6)              110.5672         -DE/DX =    0.0                 !
 ! A2    A(2,1,7)              110.1138         -DE/DX =    0.0                 !
 ! A3    A(2,1,8)              109.7277         -DE/DX =    0.0                 !
 ! A4    A(6,1,7)              108.7852         -DE/DX =    0.0                 !
 ! A5    A(6,1,8)              108.839          -DE/DX =    0.0                 !
 ! A6    A(7,1,8)              108.7688         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              105.0109         -DE/DX =    0.0                 !
 ! A8    A(1,2,4)              102.4445         -DE/DX =    0.0                 !
 ! A9    A(1,2,5)              104.6256         -DE/DX =    0.0                 !
 ! A10   A(3,2,4)              111.6456         -DE/DX =    0.0                 !
 ! A11   A(3,2,5)              117.5885         -DE/DX =    0.0                 !
 ! A12   A(4,2,5)              113.6283         -DE/DX =    0.0                 !
 ! A13   A(3,9,4)                8.3276         -DE/DX =    0.0                 !
 ! A14   A(3,9,5)               34.5244         -DE/DX =    0.0                 !
 ! A15   A(4,9,5)               42.5211         -DE/DX =    0.0                 !
 ! A16   L(1,2,9,3,-1)         241.8106         -DE/DX =    0.0                 !
 ! A17   L(1,2,9,3,-2)         119.2733         -DE/DX =    0.0                 !
 ! D1    D(6,1,2,3)            -51.6176         -DE/DX =    0.0                 !
 ! D2    D(6,1,2,4)             65.1428         -DE/DX =    0.0                 !
 ! D3    D(6,1,2,5)           -176.0556         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,3)           -171.8625         -DE/DX =    0.0                 !
 ! D5    D(7,1,2,4)            -55.1021         -DE/DX =    0.0                 !
 ! D6    D(7,1,2,5)             63.6995         -DE/DX =    0.0                 !
 ! D7    D(8,1,2,3)             68.4454         -DE/DX =    0.0                 !
 ! D8    D(8,1,2,4)           -174.7942         -DE/DX =    0.0                 !
 ! D9    D(8,1,2,5)            -55.9926         -DE/DX =    0.0                 !
 ! D10   D(4,3,9,2)            130.4359         -DE/DX =    0.0                 !
 ! D11   D(5,3,9,2)            -31.7963         -DE/DX =    0.0                 !
 ! D12   D(5,4,9,2)            -16.2292         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.848728   -0.003596   -0.180222
      2         16           0        0.807033    0.046550    0.708320
      3          8           0        0.601214   -0.728860    1.941929
      4          8           0        1.722841   -0.679410   -0.264162
      5          8           0        1.111576    1.481918    0.847136
      6          9           0       -1.283789   -1.265852   -0.294159
      7          9           0       -0.729832    0.524895   -1.407736
      8          9           0       -1.753875    0.705756    0.509023
      9         30           0        2.719409   -0.138045   -1.918773
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.879779   0.000000
     3  O    2.670556   1.471534   0.000000
     4  O    2.660214   1.520343   2.475344   0.000000
     5  O    2.665523   1.473872   2.519242   2.505986   0.000000
     6  F    1.339981   2.664376   2.973497   3.063436   3.819760
     7  F    1.341726   2.658658   3.816260   2.962046   3.064494
     8  F    1.340720   2.651891   3.107698   3.821525   2.987902
     9  Zn   3.971429   3.254670   4.443066   2.005982   3.586037
                    6          7          8          9
     6  F    0.000000
     7  F    2.180297   0.000000
     8  F    2.180211   2.180674   0.000000
     9  Zn   4.465077   3.549354   5.159116   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.495318    0.732602   -0.002719
      2         16           0       -0.579983   -0.909126    0.018706
      3          8           0       -1.386024   -1.805933   -0.824767
      4          8           0        0.742516   -0.555539   -0.642667
      5          8           0       -0.454153   -1.246438    1.447932
      6          9           0       -1.751235    1.112483   -1.261983
      7          9           0       -0.756123    1.680813    0.592863
      8          9           0       -2.655968    0.612287    0.657544
      9         30           0        2.450095    0.278782   -0.000759
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6836623           0.6619788           0.5800667

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       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) (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) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 1-A.
 Alpha  occ. eigenvalues -- -347.31164 -89.16009 -42.26730 -37.25306 -37.25290
 Alpha  occ. eigenvalues --  -37.25162 -24.78139 -24.78107 -24.78094 -19.19764
 Alpha  occ. eigenvalues --  -19.18064 -19.17956 -10.48309  -8.18109  -6.14619
 Alpha  occ. eigenvalues --   -6.14533  -6.14507  -4.84658  -3.23714  -3.23674
 Alpha  occ. eigenvalues --   -3.23659  -1.35520  -1.26849  -1.26839  -1.16265
 Alpha  occ. eigenvalues --   -1.03198  -1.03091  -0.76779  -0.67933  -0.63117
 Alpha  occ. eigenvalues --   -0.63094  -0.60011  -0.53365  -0.51148  -0.50514
 Alpha  occ. eigenvalues --   -0.49913  -0.49407  -0.48817  -0.48803  -0.48795
 Alpha  occ. eigenvalues --   -0.48430  -0.47651  -0.46976  -0.46809  -0.44794
 Alpha  occ. eigenvalues --   -0.39492  -0.38529  -0.35720  -0.35078  -0.34086
 Alpha  occ. eigenvalues --   -0.31538
 Alpha virt. eigenvalues --   -0.09063   0.00449   0.01271   0.02172   0.02748
 Alpha virt. eigenvalues --    0.03602   0.04343   0.04687   0.05213   0.07256
 Alpha virt. eigenvalues --    0.07358   0.07930   0.08422   0.08945   0.10188
 Alpha virt. eigenvalues --    0.11201   0.12709   0.14098   0.14675   0.16269
 Alpha virt. eigenvalues --    0.16730   0.18285   0.19392   0.20206   0.21075
 Alpha virt. eigenvalues --    0.21546   0.22165   0.22916   0.25301   0.25928
 Alpha virt. eigenvalues --    0.26389   0.27290   0.28140   0.29273   0.30072
 Alpha virt. eigenvalues --    0.30563   0.31089   0.32321   0.33422   0.34304
 Alpha virt. eigenvalues --    0.34461   0.35323   0.36062   0.36607   0.40010
 Alpha virt. eigenvalues --    0.41124   0.41406   0.42210   0.42962   0.44271
 Alpha virt. eigenvalues --    0.46915   0.48260   0.50042   0.52490   0.54870
 Alpha virt. eigenvalues --    0.57496   0.60216   0.63487   0.66508   0.66918
 Alpha virt. eigenvalues --    0.70410   0.74902   0.80584   0.84973   0.87918
 Alpha virt. eigenvalues --    0.90956   0.92890   1.06941   1.08376   1.19763
 Alpha virt. eigenvalues --    1.20147   1.21557   1.21789   1.23433   1.25034
 Alpha virt. eigenvalues --    1.27202   1.29063   1.30545   1.32814   1.40572
 Alpha virt. eigenvalues --    1.44854   1.50595   1.53670   1.55359   1.56628
 Alpha virt. eigenvalues --    1.57097   1.60157   1.61161   1.62643   1.63569
 Alpha virt. eigenvalues --    1.64387   1.64827   1.72826   1.73538   1.74962
 Alpha virt. eigenvalues --    1.76267   1.76489   1.78160   1.78311   1.79649
 Alpha virt. eigenvalues --    1.81975   1.82675   1.84127   1.88148   1.89799
 Alpha virt. eigenvalues --    1.90208   1.91163   1.96753   1.99670   2.00688
 Alpha virt. eigenvalues --    2.01308   2.04166   2.10593   2.11325   2.12687
 Alpha virt. eigenvalues --    2.17029   2.22861   2.25188   2.28142   2.28932
 Alpha virt. eigenvalues --    2.30600   2.33825   2.34272   2.35799   2.35857
 Alpha virt. eigenvalues --    2.37078   2.37217   2.41475   2.43140   2.46535
 Alpha virt. eigenvalues --    2.48158   2.52446   2.65582   2.71796   2.75474
 Alpha virt. eigenvalues --    2.76256   2.84739   2.89094   2.95407   3.16628
 Alpha virt. eigenvalues --    3.17687   3.18047   3.92191   3.93218   3.97708
 Alpha virt. eigenvalues --    4.07571   4.14606   4.23782   4.29740   4.48162
 Alpha virt. eigenvalues --    5.56178   5.72334   6.24512  47.73708
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.994770   0.200570  -0.074315  -0.098045  -0.185921   0.131872
     2  S    0.200570  14.086681   0.147689  -0.078197   0.403852  -0.033495
     3  O   -0.074315   0.147689   8.763419  -0.064988  -0.129813   0.006347
     4  O   -0.098045  -0.078197  -0.064988   8.890038  -0.134376   0.007805
     5  O   -0.185921   0.403852  -0.129813  -0.134376   8.727299   0.011032
     6  F    0.131872  -0.033495   0.006347   0.007805   0.011032   9.235090
     7  F    0.130552  -0.042650   0.011162   0.011345   0.005037  -0.039096
     8  F    0.158859  -0.049291   0.004857   0.010174   0.007269  -0.040524
     9  Zn   0.018791  -0.037051   0.010306   0.104728  -0.019543  -0.000267
               7          8          9
     1  C    0.130552   0.158859   0.018791
     2  S   -0.042650  -0.049291  -0.037051
     3  O    0.011162   0.004857   0.010306
     4  O    0.011345   0.010174   0.104728
     5  O    0.005037   0.007269  -0.019543
     6  F   -0.039096  -0.040524  -0.000267
     7  F    9.237434  -0.040836   0.003231
     8  F   -0.040836   9.229909  -0.000088
     9  Zn   0.003231  -0.000088  28.201398
 Mulliken charges:
               1
     1  C    0.722866
     2  S    1.401892
     3  O   -0.674664
     4  O   -0.648484
     5  O   -0.684835
     6  F   -0.278764
     7  F   -0.276179
     8  F   -0.280330
     9  Zn   1.718496
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.722866
     2  S    1.401892
     3  O   -0.674664
     4  O   -0.648484
     5  O   -0.684835
     6  F   -0.278764
     7  F   -0.276179
     8  F   -0.280330
     9  Zn   1.718496
 Electronic spatial extent (au):  <R**2>=           1760.3796
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             22.8615    Y=              7.3557    Z=              0.2516  Tot=             24.0170
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.7918   YY=            -66.6495   ZZ=            -66.6475
   XY=              2.7735   XZ=              0.3314   YZ=             -0.1253
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             37.9045   YY=            -18.9533   ZZ=            -18.9512
   XY=              2.7735   XZ=              0.3314   YZ=             -0.1253
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            235.9307  YYY=             42.3987  ZZZ=             -4.6483  XYY=             42.3518
  XXY=             33.6309  XXZ=              4.1027  XZZ=             34.8507  YZZ=             18.6364
  YYZ=              1.3588  XYZ=              2.0566
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -505.7747 YYYY=           -473.3923 ZZZZ=           -248.0482 XXXY=             43.5981
 XXXZ=             -0.4458 YYYX=            -11.0105 YYYZ=             -5.6539 ZZZX=              1.3243
 ZZZY=              7.1540 XXYY=           -221.8446 XXZZ=           -184.5060 YYZZ=           -129.0414
 XXYZ=             -6.0813 YYXZ=             -6.2277 ZZXY=             -1.3571
 N-N= 8.764805405762D+02 E-N=-8.262824321645D+03  KE= 2.730433022610D+03
 1\1\GINC-NODE01\FOpt\RB3LYP\6-31+G(d)\C1F3O3S1Zn1(1+)\DELL\17-Dec-2025
 \0\\# opt freq b3lyp/6-31+g(d) scrf=(smd,solvent=water) geom=connectiv
 ity\\"Sketch 9"\\1,1\C,-0.8487284816,-0.0035961606,-0.1802220781\S,0.8
 070333469,0.0465497659,0.7083203755\O,0.6012142753,-0.7288599362,1.941
 9291194\O,1.7228410724,-0.679409879,-0.2641615973\O,1.1115761385,1.481
 9178511,0.8471357995\F,-1.2837889096,-1.2658516111,-0.2941590152\F,-0.
 7298322387,0.5248950423,-1.4077360568\F,-1.7538750925,0.705756405,0.50
 90233337\Zn,2.7194094693,-0.1380451576,-1.9187734506\\Version=ES64L-G1
 6RevA.03\State=1-A\HF=-2740.576731\RMSD=3.805e-09\RMSF=1.743e-04\Dipol
 e=6.0190813,-0.3665726,-7.2746454\Quadrupole=14.0415446,-14.0307404,-0
 .0108042,-1.1597707,-20.0174076,0.9459069\PG=C01 [X(C1F3O3S1Zn1)]\\@


 IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD.
                     FRENCH PROVERB.
 Job cpu time:       0 days  1 hours 34 minutes 42.1 seconds.
 Elapsed time:       0 days  0 hours  2 minutes 46.3 seconds.
 File lengths (MBytes):  RWF=     47 Int=      0 D2E=      0 Chk=      5 Scr=      1
 Normal termination of Gaussian 16 at Wed Dec 17 09:23:26 2025.
 Link1:  Proceeding to internal job step number  2.
 ---------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=1,140=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:  "znOTF.chk"
 ----------
 "Sketch 9"
 ----------
 Charge =  1 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 C,0,-0.8487284816,-0.0035961606,-0.1802220781
 S,0,0.8070333469,0.0465497659,0.7083203755
 O,0,0.6012142753,-0.7288599362,1.9419291194
 O,0,1.7228410724,-0.679409879,-0.2641615973
 O,0,1.1115761385,1.4819178511,0.8471357995
 F,0,-1.2837889096,-1.2658516111,-0.2941590152
 F,0,-0.7298322387,0.5248950423,-1.4077360568
 F,0,-1.7538750925,0.705756405,0.5090233337
 Zn,0,2.7194094693,-0.1380451576,-1.9187734506
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8798         calculate D2E/DX2 analytically  !
 ! R2    R(1,6)                  1.34           calculate D2E/DX2 analytically  !
 ! R3    R(1,7)                  1.3417         calculate D2E/DX2 analytically  !
 ! R4    R(1,8)                  1.3407         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.4715         calculate D2E/DX2 analytically  !
 ! R6    R(2,4)                  1.5203         calculate D2E/DX2 analytically  !
 ! R7    R(2,5)                  1.4739         calculate D2E/DX2 analytically  !
 ! R8    R(2,9)                  3.2547         calculate D2E/DX2 analytically  !
 ! R9    R(3,9)                  4.4431         calculate D2E/DX2 analytically  !
 ! R10   R(4,9)                  2.006          calculate D2E/DX2 analytically  !
 ! R11   R(5,9)                  3.586          calculate D2E/DX2 analytically  !
 ! A1    A(2,1,6)              110.5672         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,7)              110.1138         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,8)              109.7277         calculate D2E/DX2 analytically  !
 ! A4    A(6,1,7)              108.7852         calculate D2E/DX2 analytically  !
 ! A5    A(6,1,8)              108.839          calculate D2E/DX2 analytically  !
 ! A6    A(7,1,8)              108.7688         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              105.0109         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,4)              102.4445         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,5)              104.6256         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,4)              111.6456         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,5)              117.5885         calculate D2E/DX2 analytically  !
 ! A12   A(4,2,5)              113.6283         calculate D2E/DX2 analytically  !
 ! A13   A(3,9,4)                8.3276         calculate D2E/DX2 analytically  !
 ! A14   A(3,9,5)               34.5244         calculate D2E/DX2 analytically  !
 ! A15   A(4,9,5)               42.5211         calculate D2E/DX2 analytically  !
 ! A16   L(1,2,9,3,-1)         241.8106         calculate D2E/DX2 analytically  !
 ! A17   L(1,2,9,3,-2)         119.2733         calculate D2E/DX2 analytically  !
 ! D1    D(6,1,2,3)            -51.6176         calculate D2E/DX2 analytically  !
 ! D2    D(6,1,2,4)             65.1428         calculate D2E/DX2 analytically  !
 ! D3    D(6,1,2,5)           -176.0556         calculate D2E/DX2 analytically  !
 ! D4    D(7,1,2,3)           -171.8625         calculate D2E/DX2 analytically  !
 ! D5    D(7,1,2,4)            -55.1021         calculate D2E/DX2 analytically  !
 ! D6    D(7,1,2,5)             63.6995         calculate D2E/DX2 analytically  !
 ! D7    D(8,1,2,3)             68.4454         calculate D2E/DX2 analytically  !
 ! D8    D(8,1,2,4)           -174.7942         calculate D2E/DX2 analytically  !
 ! D9    D(8,1,2,5)            -55.9926         calculate D2E/DX2 analytically  !
 ! D10   D(4,3,9,2)            130.4359         calculate D2E/DX2 analytically  !
 ! D11   D(5,3,9,2)            -31.7963         calculate D2E/DX2 analytically  !
 ! D12   D(5,4,9,2)            -16.2292         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       -0.848728   -0.003596   -0.180222
      2         16           0        0.807033    0.046550    0.708320
      3          8           0        0.601214   -0.728860    1.941929
      4          8           0        1.722841   -0.679410   -0.264162
      5          8           0        1.111576    1.481918    0.847136
      6          9           0       -1.283789   -1.265852   -0.294159
      7          9           0       -0.729832    0.524895   -1.407736
      8          9           0       -1.753875    0.705756    0.509023
      9         30           0        2.719409   -0.138045   -1.918773
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.879779   0.000000
     3  O    2.670556   1.471534   0.000000
     4  O    2.660214   1.520343   2.475344   0.000000
     5  O    2.665523   1.473872   2.519242   2.505986   0.000000
     6  F    1.339981   2.664376   2.973497   3.063436   3.819760
     7  F    1.341726   2.658658   3.816260   2.962046   3.064494
     8  F    1.340720   2.651891   3.107698   3.821525   2.987902
     9  Zn   3.971429   3.254670   4.443066   2.005982   3.586037
                    6          7          8          9
     6  F    0.000000
     7  F    2.180297   0.000000
     8  F    2.180211   2.180674   0.000000
     9  Zn   4.465077   3.549354   5.159116   0.000000
 Stoichiometry    CF3O3SZn(1+)
 Framework group  C1[X(CF3O3SZn)]
 Deg. of freedom    21
 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       -1.495318    0.732602   -0.002719
      2         16           0       -0.579983   -0.909126    0.018706
      3          8           0       -1.386024   -1.805933   -0.824767
      4          8           0        0.742516   -0.555539   -0.642667
      5          8           0       -0.454153   -1.246438    1.447932
      6          9           0       -1.751235    1.112483   -1.261983
      7          9           0       -0.756123    1.680813    0.592863
      8          9           0       -2.655968    0.612287    0.657544
      9         30           0        2.450095    0.278782   -0.000759
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           1.6836623           0.6619788           0.5800667
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   208 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   397 primitive gaussians,   208 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       876.4762080777 Hartrees.
 NAtoms=    9 NActive=    9 NUniq=    9 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=    9.
                        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     -1.495318      0.732602     -0.002719
    2   S      2    2.4900  1.000     -0.579983     -0.909126      0.018706
    3   O      3    1.5200  1.000     -1.386024     -1.805933     -0.824767
    4   O      4    1.5200  1.000      0.742516     -0.555539     -0.642667
    5   O      5    1.5200  1.000     -0.454153     -1.246438      1.447932
    6   F      6    1.7300  1.000     -1.751235      1.112483     -1.261983
    7   F      7    1.7300  1.000     -0.756123      1.680813      0.592863
    8   F      8    1.7300  1.000     -2.655968      0.612287      0.657544
    9  Zn      9    1.3900  1.000      2.450095      0.278782     -0.000759
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      876.4805405762 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   205 RedAO= T EigKep=  2.38D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Initial guess from the checkpoint file:  "znOTF.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Keep R1 ints in memory in canonical form, NReq=272708885.
 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=     2344368.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.44D-15 for    209.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.42D-15 for    805    141.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.78D-15 for    227.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.67D-15 for    569    422.
 Error on total polarization charges =  0.03064
 SCF Done:  E(RB3LYP) =  -2740.57673103     A.U. after    1 cycles
            NFock=  1  Conv=0.34D-08     -V/T= 2.0037
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   205
 NBasis=   205 NAE=    51 NBE=    51 NFC=     0 NFV=     0
 NROrb=    205 NOA=    51 NOB=    51 NVA=   154 NVB=   154

 **** Warning!!: The largest alpha MO coefficient is  0.51850020D+02

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    10 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=111111111
 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 ints in memory in canonical form, NReq=272549421.
          There are    30 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     27 vectors produced by pass  0 Test12= 2.62D-14 3.33D-09 XBig12= 3.80D+01 2.59D+00.
 AX will form    27 AO Fock derivatives at one time.
     27 vectors produced by pass  1 Test12= 2.62D-14 3.33D-09 XBig12= 1.35D+01 8.13D-01.
     27 vectors produced by pass  2 Test12= 2.62D-14 3.33D-09 XBig12= 1.74D-01 6.03D-02.
     27 vectors produced by pass  3 Test12= 2.62D-14 3.33D-09 XBig12= 4.15D-03 1.08D-02.
     27 vectors produced by pass  4 Test12= 2.62D-14 3.33D-09 XBig12= 2.63D-05 7.75D-04.
     27 vectors produced by pass  5 Test12= 2.62D-14 3.33D-09 XBig12= 7.48D-08 3.93D-05.
     14 vectors produced by pass  6 Test12= 2.62D-14 3.33D-09 XBig12= 1.99D-10 2.04D-06.
      5 vectors produced by pass  7 Test12= 2.62D-14 3.33D-09 XBig12= 3.51D-13 1.56D-07.
      2 vectors produced by pass  8 Test12= 2.62D-14 3.33D-09 XBig12= 8.77D-16 1.11D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-15
 Solved reduced A of dimension   183 with    30 vectors.
 Isotropic polarizability for W=    0.000000       70.18 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:
       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) (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) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 1-A.
 Alpha  occ. eigenvalues -- -347.31164 -89.16009 -42.26730 -37.25306 -37.25290
 Alpha  occ. eigenvalues --  -37.25162 -24.78139 -24.78107 -24.78094 -19.19764
 Alpha  occ. eigenvalues --  -19.18064 -19.17956 -10.48309  -8.18109  -6.14619
 Alpha  occ. eigenvalues --   -6.14533  -6.14507  -4.84658  -3.23714  -3.23674
 Alpha  occ. eigenvalues --   -3.23659  -1.35520  -1.26849  -1.26839  -1.16265
 Alpha  occ. eigenvalues --   -1.03198  -1.03091  -0.76779  -0.67933  -0.63117
 Alpha  occ. eigenvalues --   -0.63094  -0.60011  -0.53365  -0.51148  -0.50514
 Alpha  occ. eigenvalues --   -0.49913  -0.49407  -0.48817  -0.48803  -0.48795
 Alpha  occ. eigenvalues --   -0.48430  -0.47651  -0.46976  -0.46809  -0.44794
 Alpha  occ. eigenvalues --   -0.39492  -0.38529  -0.35720  -0.35078  -0.34086
 Alpha  occ. eigenvalues --   -0.31538
 Alpha virt. eigenvalues --   -0.09063   0.00449   0.01271   0.02172   0.02748
 Alpha virt. eigenvalues --    0.03602   0.04343   0.04687   0.05213   0.07256
 Alpha virt. eigenvalues --    0.07358   0.07930   0.08422   0.08945   0.10188
 Alpha virt. eigenvalues --    0.11201   0.12709   0.14098   0.14675   0.16269
 Alpha virt. eigenvalues --    0.16730   0.18285   0.19392   0.20206   0.21075
 Alpha virt. eigenvalues --    0.21546   0.22165   0.22916   0.25301   0.25928
 Alpha virt. eigenvalues --    0.26389   0.27290   0.28140   0.29273   0.30072
 Alpha virt. eigenvalues --    0.30563   0.31089   0.32321   0.33422   0.34304
 Alpha virt. eigenvalues --    0.34461   0.35323   0.36062   0.36607   0.40010
 Alpha virt. eigenvalues --    0.41124   0.41406   0.42210   0.42962   0.44271
 Alpha virt. eigenvalues --    0.46915   0.48260   0.50042   0.52490   0.54870
 Alpha virt. eigenvalues --    0.57496   0.60216   0.63487   0.66508   0.66918
 Alpha virt. eigenvalues --    0.70410   0.74902   0.80584   0.84973   0.87918
 Alpha virt. eigenvalues --    0.90956   0.92890   1.06941   1.08376   1.19763
 Alpha virt. eigenvalues --    1.20147   1.21557   1.21789   1.23433   1.25034
 Alpha virt. eigenvalues --    1.27202   1.29063   1.30545   1.32814   1.40572
 Alpha virt. eigenvalues --    1.44854   1.50595   1.53670   1.55359   1.56628
 Alpha virt. eigenvalues --    1.57097   1.60157   1.61161   1.62643   1.63569
 Alpha virt. eigenvalues --    1.64387   1.64827   1.72826   1.73538   1.74962
 Alpha virt. eigenvalues --    1.76267   1.76489   1.78160   1.78311   1.79649
 Alpha virt. eigenvalues --    1.81975   1.82675   1.84127   1.88148   1.89799
 Alpha virt. eigenvalues --    1.90208   1.91163   1.96753   1.99670   2.00688
 Alpha virt. eigenvalues --    2.01308   2.04166   2.10593   2.11325   2.12687
 Alpha virt. eigenvalues --    2.17029   2.22861   2.25188   2.28142   2.28932
 Alpha virt. eigenvalues --    2.30600   2.33825   2.34272   2.35799   2.35857
 Alpha virt. eigenvalues --    2.37078   2.37217   2.41475   2.43140   2.46535
 Alpha virt. eigenvalues --    2.48158   2.52446   2.65582   2.71796   2.75474
 Alpha virt. eigenvalues --    2.76256   2.84739   2.89094   2.95407   3.16628
 Alpha virt. eigenvalues --    3.17687   3.18047   3.92191   3.93218   3.97708
 Alpha virt. eigenvalues --    4.07571   4.14606   4.23782   4.29740   4.48162
 Alpha virt. eigenvalues --    5.56178   5.72334   6.24512  47.73708
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.994770   0.200570  -0.074315  -0.098045  -0.185921   0.131872
     2  S    0.200570  14.086681   0.147689  -0.078197   0.403852  -0.033495
     3  O   -0.074315   0.147689   8.763419  -0.064988  -0.129813   0.006347
     4  O   -0.098045  -0.078197  -0.064988   8.890038  -0.134376   0.007805
     5  O   -0.185921   0.403852  -0.129813  -0.134376   8.727299   0.011032
     6  F    0.131872  -0.033495   0.006347   0.007805   0.011032   9.235090
     7  F    0.130552  -0.042650   0.011162   0.011345   0.005037  -0.039096
     8  F    0.158859  -0.049291   0.004857   0.010174   0.007269  -0.040524
     9  Zn   0.018791  -0.037051   0.010306   0.104728  -0.019543  -0.000267
               7          8          9
     1  C    0.130552   0.158859   0.018791
     2  S   -0.042650  -0.049291  -0.037051
     3  O    0.011162   0.004857   0.010306
     4  O    0.011345   0.010174   0.104728
     5  O    0.005037   0.007269  -0.019543
     6  F   -0.039096  -0.040524  -0.000267
     7  F    9.237434  -0.040836   0.003231
     8  F   -0.040836   9.229909  -0.000088
     9  Zn   0.003231  -0.000088  28.201398
 Mulliken charges:
               1
     1  C    0.722866
     2  S    1.401892
     3  O   -0.674664
     4  O   -0.648484
     5  O   -0.684836
     6  F   -0.278764
     7  F   -0.276179
     8  F   -0.280330
     9  Zn   1.718496
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.722866
     2  S    1.401892
     3  O   -0.674664
     4  O   -0.648484
     5  O   -0.684836
     6  F   -0.278764
     7  F   -0.276179
     8  F   -0.280330
     9  Zn   1.718496
 APT charges:
               1
     1  C    1.927775
     2  S    2.910377
     3  O   -1.162676
     4  O   -1.437362
     5  O   -1.150419
     6  F   -0.710805
     7  F   -0.708155
     8  F   -0.710029
     9  Zn   2.041295
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.927775
     2  S    2.910377
     3  O   -1.162676
     4  O   -1.437362
     5  O   -1.150419
     6  F   -0.710805
     7  F   -0.708155
     8  F   -0.710029
     9  Zn   2.041295
 Electronic spatial extent (au):  <R**2>=           1760.3795
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             22.8615    Y=              7.3557    Z=              0.2516  Tot=             24.0170
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.7918   YY=            -66.6495   ZZ=            -66.6475
   XY=              2.7735   XZ=              0.3314   YZ=             -0.1253
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             37.9045   YY=            -18.9533   ZZ=            -18.9512
   XY=              2.7735   XZ=              0.3314   YZ=             -0.1253
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            235.9307  YYY=             42.3987  ZZZ=             -4.6483  XYY=             42.3518
  XXY=             33.6309  XXZ=              4.1027  XZZ=             34.8507  YZZ=             18.6364
  YYZ=              1.3588  XYZ=              2.0566
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -505.7747 YYYY=           -473.3923 ZZZZ=           -248.0482 XXXY=             43.5981
 XXXZ=             -0.4458 YYYX=            -11.0105 YYYZ=             -5.6539 ZZZX=              1.3243
 ZZZY=              7.1540 XXYY=           -221.8446 XXZZ=           -184.5060 YYZZ=           -129.0414
 XXYZ=             -6.0813 YYXZ=             -6.2277 ZZXY=             -1.3571
 N-N= 8.764805405762D+02 E-N=-8.262824320913D+03  KE= 2.730433022087D+03
  Exact polarizability:  74.969   4.665  67.197   2.068   0.791  68.362
 Approx polarizability:  77.805   6.626  70.679   2.912   1.393  78.348
 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= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0082   -0.0039   -0.0031   15.0653   21.7436   37.4595
 Low frequencies ---   56.2471   81.5073  155.7335
 Diagonal vibrational polarizability:
      142.6719836     127.8129864      85.1737182
 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 --     55.0397                73.4301               146.9150
 Red. masses --     19.6523                23.7677                20.8727
 Frc consts  --      0.0351                 0.0755                 0.2654
 IR Inten    --      5.7667                23.0823                42.3462
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.00   0.02     0.25  -0.03   0.01     0.06  -0.00  -0.04
     2  16     0.02   0.00   0.09    -0.07  -0.20   0.03     0.07   0.02  -0.11
     3   8    -0.05  -0.06   0.23    -0.13  -0.06  -0.06    -0.08  -0.14   0.23
     4   8    -0.04  -0.05  -0.05    -0.02  -0.29   0.10    -0.13   0.16  -0.49
     5   8     0.13   0.13   0.11    -0.20  -0.30   0.01     0.65   0.19  -0.13
     6   9     0.52   0.22  -0.01     0.35  -0.03  -0.01     0.00   0.03  -0.02
     7   9    -0.20  -0.10   0.48     0.49  -0.19  -0.03     0.16  -0.06  -0.08
     8   9    -0.23  -0.12  -0.44     0.22   0.27   0.02     0.11   0.04   0.03
     9  30    -0.05  -0.00  -0.13    -0.24   0.25  -0.03    -0.24  -0.06   0.18
                      4                      5                      6
                      A                      A                      A
 Frequencies --    188.8327               212.1754               243.8394
 Red. masses --     17.2561                17.2565                24.3665
 Frc consts  --      0.3625                 0.4577                 0.8536
 IR Inten    --      5.6070                 7.4155                72.0099
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.03  -0.11    -0.16  -0.04   0.07    -0.15  -0.08  -0.05
     2  16    -0.03  -0.02  -0.09    -0.04  -0.02   0.06    -0.15  -0.10  -0.10
     3   8     0.28  -0.42   0.03     0.36  -0.26  -0.07    -0.61  -0.08   0.28
     4   8     0.03  -0.07   0.01    -0.20   0.56   0.06    -0.16  -0.11  -0.17
     5   8    -0.29   0.49   0.05     0.04  -0.20   0.01     0.14  -0.08  -0.10
     6   9    -0.22   0.41   0.07     0.06  -0.15  -0.01    -0.14   0.04  -0.03
     7   9     0.22  -0.32   0.06     0.09  -0.20   0.04     0.08  -0.31   0.01
     8   9     0.05  -0.07   0.04    -0.25   0.47  -0.03    -0.21   0.18  -0.09
     9  30     0.01   0.01  -0.00     0.03  -0.05  -0.04     0.34   0.16   0.09
                      7                      8                      9
                      A                      A                      A
 Frequencies --    293.1330               331.6630               343.5377
 Red. masses --     17.7801                17.4077                18.4720
 Frc consts  --      0.9001                 1.1282                 1.2844
 IR Inten    --      4.7646                 3.5286                11.6562
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.21  -0.02     0.12   0.05  -0.13    -0.09  -0.05  -0.14
     2  16     0.09  -0.18   0.00    -0.08  -0.03   0.10     0.10   0.08   0.18
     3   8     0.18  -0.32   0.06    -0.10  -0.18   0.26    -0.01   0.42  -0.05
     4   8     0.15  -0.37   0.02    -0.23   0.45   0.09     0.18  -0.02   0.32
     5   8     0.21  -0.35  -0.04    -0.11  -0.38   0.02     0.31  -0.15   0.11
     6   9    -0.18   0.38   0.04     0.04   0.35  -0.04    -0.33   0.21  -0.02
     7   9    -0.21   0.33  -0.04     0.08   0.16  -0.24     0.25  -0.35  -0.13
     8   9    -0.12   0.30  -0.04     0.21  -0.39  -0.08    -0.17  -0.05  -0.27
     9  30    -0.01   0.01   0.00     0.03  -0.00  -0.01    -0.08  -0.04  -0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    488.1500               513.2756               552.2057
 Red. masses --     18.1152                17.7626                18.1471
 Frc consts  --      2.5433                 2.7571                 3.2603
 IR Inten    --     30.2272                41.7016                 8.2333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.14  -0.09  -0.00     0.02   0.04  -0.26    -0.28  -0.14  -0.10
     2  16    -0.24  -0.15  -0.00     0.00   0.07  -0.15     0.17   0.13   0.07
     3   8    -0.04  -0.02  -0.38    -0.16  -0.10   0.21     0.07   0.16   0.20
     4   8    -0.13  -0.03   0.39     0.22   0.13   0.47     0.11  -0.08  -0.30
     5   8     0.44   0.26   0.04     0.10  -0.05  -0.22    -0.22  -0.18   0.04
     6   9     0.33   0.19  -0.02    -0.07  -0.03  -0.37     0.30   0.22  -0.17
     7   9    -0.12  -0.02  -0.27    -0.24  -0.17   0.30    -0.23  -0.31  -0.27
     8   9    -0.06  -0.08   0.27     0.33   0.15   0.17    -0.12   0.04   0.42
     9  30     0.03   0.01  -0.01    -0.05  -0.02  -0.02    -0.01  -0.00   0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    561.5770               594.0604               748.3489
 Red. masses --     18.7154                20.8199                18.1591
 Frc consts  --      3.4775                 4.3290                 5.9918
 IR Inten    --     73.9501               240.1629                 1.8330
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13  -0.06  -0.24    -0.10   0.27  -0.08     0.21  -0.36   0.00
     2  16     0.02  -0.25   0.23    -0.35   0.39   0.13    -0.10   0.17   0.00
     3   8     0.04   0.19  -0.30     0.38  -0.09  -0.02     0.12   0.02   0.07
     4   8    -0.29   0.04  -0.32    -0.24  -0.40  -0.12    -0.11  -0.10   0.04
     5   8     0.02   0.05   0.36     0.19  -0.24  -0.07     0.03  -0.04  -0.12
     6   9    -0.19   0.10  -0.27    -0.02  -0.08  -0.24     0.00   0.02   0.49
     7   9    -0.22  -0.08   0.21     0.13  -0.05   0.15    -0.38  -0.21  -0.23
     8   9     0.35   0.13  -0.01     0.08  -0.16   0.05     0.36   0.21  -0.26
     9  30     0.04   0.02   0.02     0.05   0.02   0.02     0.01   0.00   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    946.8600              1103.3632              1153.9270
 Red. masses --     16.6421                18.7793                13.2327
 Frc consts  --      8.7908                13.4700                10.3814
 IR Inten    --    445.1746               560.5365               392.0694
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.29  -0.01    -0.29   0.26   0.09     0.68   0.46   0.38
     2  16    -0.22   0.07   0.06     0.34   0.22  -0.21     0.00  -0.02  -0.04
     3   8    -0.22  -0.23  -0.21    -0.24  -0.25  -0.23     0.02  -0.00   0.01
     4   8     0.65   0.18  -0.24    -0.40  -0.11   0.17    -0.05   0.00   0.02
     5   8     0.04  -0.08   0.35     0.02  -0.11   0.46     0.00   0.00   0.03
     6   9     0.03  -0.05   0.12     0.04  -0.04   0.06    -0.06   0.01  -0.12
     7   9    -0.06  -0.11  -0.06    -0.02  -0.08  -0.04    -0.18  -0.25  -0.15
     8   9     0.12  -0.01  -0.06     0.13  -0.01  -0.07    -0.16  -0.03   0.05
     9  30    -0.01  -0.00  -0.01    -0.01  -0.00   0.00     0.00   0.00   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1159.0933              1186.1143              1229.6931
 Red. masses --     13.2664                14.5681                20.4272
 Frc consts  --     10.5012                12.0755                18.1993
 IR Inten    --    461.0950               136.4570               647.5010
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.31  -0.22   0.82    -0.45   0.68  -0.01     0.07  -0.03   0.09
     2  16    -0.04  -0.02  -0.01     0.04  -0.21   0.08     0.21   0.15   0.46
     3   8     0.03   0.03   0.04     0.10   0.17   0.12    -0.34  -0.39  -0.37
     4   8     0.07   0.00  -0.02    -0.08   0.01   0.02    -0.02  -0.01  -0.02
     5   8    -0.01   0.02  -0.02    -0.04   0.10  -0.29    -0.06   0.12  -0.53
     6   9    -0.04   0.10  -0.29     0.07  -0.11   0.16    -0.02   0.02  -0.05
     7   9     0.01   0.01  -0.05    -0.05  -0.16  -0.07    -0.01  -0.02  -0.01
     8   9     0.22   0.02  -0.15     0.20  -0.05  -0.09    -0.01   0.00   0.00
     9  30    -0.00  -0.00  -0.00     0.01   0.00   0.00    -0.00  -0.00   0.00

 -------------------
 - 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
 Atom     8 has atomic number  9 and mass  18.99840
 Atom     9 has atomic number 30 and mass  63.92915
 Molecular mass:   212.88117 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  1071.914042726.282283111.26513
           X            0.99999   0.00492  -0.00001
           Y           -0.00492   0.99999   0.00005
           Z            0.00002  -0.00005   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)      0.08080     0.03177     0.02784
 Rotational constants (GHZ):           1.68366     0.66198     0.58007
 Zero-point vibrational energy      72525.0 (Joules/Mol)
                                   17.33389 (Kcal/Mol)
 Warning -- explicit consideration of  14 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     79.19   105.65   211.38   271.69   305.27
          (Kelvin)            350.83   421.75   477.19   494.27   702.34
                              738.49   794.50   807.98   854.72  1076.71
                             1362.32  1587.49  1660.24  1667.68  1706.55
                             1769.25
 
 Zero-point correction=                           0.027623 (Hartree/Particle)
 Thermal correction to Energy=                    0.036729
 Thermal correction to Enthalpy=                  0.037673
 Thermal correction to Gibbs Free Energy=        -0.008578
 Sum of electronic and zero-point Energies=          -2740.549108
 Sum of electronic and thermal Energies=             -2740.540002
 Sum of electronic and thermal Enthalpies=           -2740.539058
 Sum of electronic and thermal Free Energies=        -2740.585309
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   23.048             30.264             97.343
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             41.970
 Rotational               0.889              2.981             30.587
 Vibrational             21.270             24.303             24.786
 Vibration     1          0.596              1.976              4.628
 Vibration     2          0.599              1.967              4.059
 Vibration     3          0.617              1.906              2.712
 Vibration     4          0.633              1.855              2.239
 Vibration     5          0.643              1.822              2.025
 Vibration     6          0.659              1.773              1.775
 Vibration     7          0.688              1.687              1.456
 Vibration     8          0.714              1.612              1.252
 Vibration     9          0.722              1.588              1.196
 Vibration    10          0.844              1.276              0.688
 Vibration    11          0.868              1.221              0.626
 Vibration    12          0.908              1.135              0.540
 Vibration    13          0.917              1.114              0.521
 Vibration    14          0.952              1.044              0.460
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.881898D+04          3.945418          9.084661
 Total V=0       0.447972D+17         16.651251         38.340922
 Vib (Bot)       0.669236D-10        -10.174421        -23.427470
 Vib (Bot)    1  0.375396D+01          0.574489          1.322811
 Vib (Bot)    2  0.280735D+01          0.448297          1.032243
 Vib (Bot)    3  0.138139D+01          0.140318          0.323093
 Vib (Bot)    4  0.106033D+01          0.025441          0.058579
 Vib (Bot)    5  0.935274D+00         -0.029061         -0.066916
 Vib (Bot)    6  0.802722D+00         -0.095435         -0.219747
 Vib (Bot)    7  0.651257D+00         -0.186247         -0.428850
 Vib (Bot)    8  0.562784D+00         -0.249658         -0.574859
 Vib (Bot)    9  0.539295D+00         -0.268174         -0.617493
 Vib (Bot)   10  0.340209D+00         -0.468254         -1.078194
 Vib (Bot)   11  0.316412D+00         -0.499747         -1.150710
 Vib (Bot)   12  0.283590D+00         -0.547310         -1.260227
 Vib (Bot)   13  0.276335D+00         -0.558564         -1.286142
 Vib (Bot)   14  0.252888D+00         -0.597071         -1.374807
 Vib (V=0)       0.339947D+03          2.531412          5.828791
 Vib (V=0)    1  0.428711D+01          0.632165          1.455613
 Vib (V=0)    2  0.335153D+01          0.525243          1.209418
 Vib (V=0)    3  0.196910D+01          0.294267          0.677576
 Vib (V=0)    4  0.167230D+01          0.223315          0.514203
 Vib (V=0)    5  0.156054D+01          0.193274          0.445030
 Vib (V=0)    6  0.144571D+01          0.160080          0.368599
 Vib (V=0)    7  0.132106D+01          0.120922          0.278433
 Vib (V=0)    8  0.125281D+01          0.097886          0.225391
 Vib (V=0)    9  0.123542D+01          0.091814          0.211409
 Vib (V=0)   10  0.110477D+01          0.043270          0.099634
 Vib (V=0)   11  0.109171D+01          0.038106          0.087742
 Vib (V=0)   12  0.107482D+01          0.031338          0.072157
 Vib (V=0)   13  0.107128D+01          0.029903          0.068854
 Vib (V=0)   14  0.106031D+01          0.025435          0.058566
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.122084D+09          8.086660         18.620222
 Rotational      0.107939D+07          6.033179         13.891909
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000049684   -0.000026642    0.000128957
      2       16           0.000052189   -0.000166770    0.000007284
      3        8           0.000066842   -0.000283878   -0.000170437
      4        8           0.000029528    0.000231118   -0.000136493
      5        8          -0.000115731   -0.000057040    0.000221218
      6        9           0.000092521   -0.000131643   -0.000210013
      7        9          -0.000077715    0.000163395    0.000066244
      8        9          -0.000062920   -0.000282992    0.000127026
      9       30          -0.000034399    0.000554451   -0.000033786
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000554451 RMS     0.000174276
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000046891 RMS     0.000021681
 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 ---    0.00271   0.00417   0.01927   0.03139   0.07737
     Eigenvalues ---    0.09025   0.09176   0.10854   0.13187   0.13835
     Eigenvalues ---    0.15816   0.17474   0.20559   0.20812   0.28767
     Eigenvalues ---    0.33268   0.34344   0.34592   0.42485   0.50743
     Eigenvalues ---    0.52819
 Angle between quadratic step and forces=  61.54 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00021881 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55227  -0.00003   0.00000  -0.00025  -0.00025   3.55202
    R2        2.53220   0.00005   0.00000   0.00017   0.00017   2.53237
    R3        2.53550   0.00004   0.00000   0.00016   0.00016   2.53566
    R4        2.53359  -0.00002   0.00000  -0.00008  -0.00008   2.53351
    R5        2.78080  -0.00004   0.00000  -0.00010  -0.00010   2.78070
    R6        2.87303  -0.00005   0.00000  -0.00016  -0.00016   2.87287
    R7        2.78521   0.00002   0.00000   0.00002   0.00002   2.78524
    R8        6.15044  -0.00001   0.00000  -0.00039  -0.00039   6.15005
    R9        8.39618  -0.00000   0.00000  -0.00014  -0.00014   8.39604
   R10        3.79076  -0.00001   0.00000  -0.00023  -0.00023   3.79052
   R11        6.77663  -0.00002   0.00000  -0.00086  -0.00086   6.77577
    A1        1.92976   0.00000   0.00000  -0.00005  -0.00005   1.92971
    A2        1.92185   0.00001   0.00000   0.00004   0.00004   1.92189
    A3        1.91511   0.00004   0.00000   0.00027   0.00027   1.91538
    A4        1.89866  -0.00002   0.00000  -0.00015  -0.00015   1.89851
    A5        1.89960  -0.00002   0.00000  -0.00004  -0.00004   1.89956
    A6        1.89837  -0.00002   0.00000  -0.00008  -0.00008   1.89829
    A7        1.83279  -0.00004   0.00000  -0.00023  -0.00023   1.83255
    A8        1.78799  -0.00001   0.00000  -0.00004  -0.00004   1.78796
    A9        1.82606  -0.00001   0.00000   0.00001   0.00001   1.82607
   A10        1.94858   0.00004   0.00000   0.00022   0.00022   1.94880
   A11        2.05231   0.00001   0.00000   0.00014   0.00014   2.05244
   A12        1.98319  -0.00001   0.00000  -0.00015  -0.00015   1.98304
   A13        0.14534  -0.00001   0.00000   0.00005   0.00005   0.14539
   A14        0.60256   0.00000   0.00000   0.00003   0.00003   0.60259
   A15        0.74213  -0.00001   0.00000   0.00009   0.00009   0.74222
   A16        4.22039  -0.00001   0.00000   0.00000   0.00000   4.22039
   A17        2.08171  -0.00002   0.00000  -0.00006  -0.00006   2.08165
    D1       -0.90090  -0.00002   0.00000  -0.00045  -0.00045  -0.90134
    D2        1.13696   0.00001   0.00000  -0.00031  -0.00031   1.13665
    D3       -3.07275  -0.00001   0.00000  -0.00049  -0.00049  -3.07324
    D4       -2.99957  -0.00001   0.00000  -0.00026  -0.00026  -2.99982
    D5       -0.96171   0.00002   0.00000  -0.00012  -0.00012  -0.96183
    D6        1.11177   0.00000   0.00000  -0.00030  -0.00030   1.11147
    D7        1.19460  -0.00001   0.00000  -0.00035  -0.00035   1.19424
    D8       -3.05073   0.00002   0.00000  -0.00022  -0.00022  -3.05095
    D9       -0.97725  -0.00000   0.00000  -0.00040  -0.00040  -0.97765
   D10        2.27654   0.00000   0.00000   0.00038   0.00038   2.27692
   D11       -0.55495   0.00002   0.00000   0.00005   0.00005  -0.55490
   D12       -0.28325   0.00002   0.00000   0.00008   0.00008  -0.28317
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.000547     0.001800     YES
 RMS     Displacement     0.000219     0.001200     YES
 Predicted change in Energy=-5.256421D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8798         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.34           -DE/DX =    0.0                 !
 ! R3    R(1,7)                  1.3417         -DE/DX =    0.0                 !
 ! R4    R(1,8)                  1.3407         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.4715         -DE/DX =    0.0                 !
 ! R6    R(2,4)                  1.5203         -DE/DX =    0.0                 !
 ! R7    R(2,5)                  1.4739         -DE/DX =    0.0                 !
 ! R8    R(2,9)                  3.2547         -DE/DX =    0.0                 !
 ! R9    R(3,9)                  4.4431         -DE/DX =    0.0                 !
 ! R10   R(4,9)                  2.006          -DE/DX =    0.0                 !
 ! R11   R(5,9)                  3.586          -DE/DX =    0.0                 !
 ! A1    A(2,1,6)              110.5672         -DE/DX =    0.0                 !
 ! A2    A(2,1,7)              110.1138         -DE/DX =    0.0                 !
 ! A3    A(2,1,8)              109.7277         -DE/DX =    0.0                 !
 ! A4    A(6,1,7)              108.7852         -DE/DX =    0.0                 !
 ! A5    A(6,1,8)              108.839          -DE/DX =    0.0                 !
 ! A6    A(7,1,8)              108.7688         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              105.0109         -DE/DX =    0.0                 !
 ! A8    A(1,2,4)              102.4445         -DE/DX =    0.0                 !
 ! A9    A(1,2,5)              104.6256         -DE/DX =    0.0                 !
 ! A10   A(3,2,4)              111.6456         -DE/DX =    0.0                 !
 ! A11   A(3,2,5)              117.5885         -DE/DX =    0.0                 !
 ! A12   A(4,2,5)              113.6283         -DE/DX =    0.0                 !
 ! A13   A(3,9,4)                8.3276         -DE/DX =    0.0                 !
 ! A14   A(3,9,5)               34.5244         -DE/DX =    0.0                 !
 ! A15   A(4,9,5)               42.5211         -DE/DX =    0.0                 !
 ! A16   L(1,2,9,3,-1)         241.8106         -DE/DX =    0.0                 !
 ! A17   L(1,2,9,3,-2)         119.2733         -DE/DX =    0.0                 !
 ! D1    D(6,1,2,3)            -51.6176         -DE/DX =    0.0                 !
 ! D2    D(6,1,2,4)             65.1428         -DE/DX =    0.0                 !
 ! D3    D(6,1,2,5)           -176.0556         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,3)           -171.8625         -DE/DX =    0.0                 !
 ! D5    D(7,1,2,4)            -55.1021         -DE/DX =    0.0                 !
 ! D6    D(7,1,2,5)             63.6995         -DE/DX =    0.0                 !
 ! D7    D(8,1,2,3)             68.4454         -DE/DX =    0.0                 !
 ! D8    D(8,1,2,4)           -174.7942         -DE/DX =    0.0                 !
 ! D9    D(8,1,2,5)            -55.9926         -DE/DX =    0.0                 !
 ! D10   D(4,3,9,2)            130.4359         -DE/DX =    0.0                 !
 ! D11   D(5,3,9,2)            -31.7963         -DE/DX =    0.0                 !
 ! D12   D(5,4,9,2)            -16.2292         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


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

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.944903D+01      0.240170D+02      0.801122D+02
   x          0.601908D+01      0.152990D+02      0.510319D+02
   y         -0.366573D+00     -0.931737D+00     -0.310794D+01
   z         -0.727465D+01     -0.184903D+02     -0.616770D+02

 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        0.701760D+02      0.103990D+02      0.115705D+02
   aniso      0.115193D+02      0.170699D+01      0.189928D+01
   xx         0.685095D+02      0.101521D+02      0.112957D+02
   yx         0.101396D+01      0.150253D+00      0.167179D+00
   yy         0.681609D+02      0.101004D+02      0.112382D+02
   zx        -0.556793D+01     -0.825082D+00     -0.918028D+00
   zy        -0.141643D+01     -0.209894D+00     -0.233539D+00
   zz         0.738574D+02      0.109445D+02      0.121774D+02

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

 Dipole orientation:
     6         -1.45319131          0.01597204         -0.75920698
    16          2.02930316         -0.05725767         -0.06244621
     8          3.19404846          1.50267679         -2.04809480
     8          2.17335862          1.21798209          2.50802498
     8          2.67783655         -2.76526252         -0.00303534
     9         -2.25730471          2.40238730         -1.02461652
     9         -2.74371597         -1.07501052          1.13104183
     9         -1.92310765         -1.24895741         -2.90355555
    30          1.64735511          0.04822344          6.07521209

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.944903D+01      0.240170D+02      0.801122D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.944903D+01      0.240170D+02      0.801122D+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        0.701760D+02      0.103990D+02      0.115705D+02
   aniso      0.115193D+02      0.170699D+01      0.189928D+01
   xx         0.652088D+02      0.966295D+01      0.107515D+02
   yx         0.139782D+00      0.207136D-01      0.230470D-01
   yy         0.683137D+02      0.101230D+02      0.112634D+02
   zx        -0.154907D+01     -0.229548D+00     -0.255407D+00
   zy        -0.210292D+01     -0.311620D+00     -0.346724D+00
   zz         0.770053D+02      0.114110D+02      0.126965D+02

 ----------------------------------------------------------------------
 1\1\GINC-NODE01\Freq\RB3LYP\6-31+G(d)\C1F3O3S1Zn1(1+)\DELL\17-Dec-2025
 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d) F
 req\\"Sketch 9"\\1,1\C,-0.8487284816,-0.0035961606,-0.1802220781\S,0.8
 070333469,0.0465497659,0.7083203755\O,0.6012142753,-0.7288599362,1.941
 9291194\O,1.7228410724,-0.679409879,-0.2641615973\O,1.1115761385,1.481
 9178511,0.8471357995\F,-1.2837889096,-1.2658516111,-0.2941590152\F,-0.
 7298322387,0.5248950423,-1.4077360568\F,-1.7538750925,0.705756405,0.50
 90233337\Zn,2.7194094693,-0.1380451576,-1.9187734506\\Version=ES64L-G1
 6RevA.03\State=1-A\HF=-2740.576731\RMSD=3.433e-09\RMSF=1.743e-04\ZeroP
 oint=0.0276233\Thermal=0.0367289\Dipole=6.019081,-0.3665735,-7.2746453
 \DipoleDeriv=1.9800628,0.0040095,-0.0446823,0.0043002,1.9224928,-0.007
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 ,-1.5762975,-1.5780436,0.3035771,0.7413596,0.4022558,-1.0507547,-0.382
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 863482,0.0227897,2.2377315\Polar=68.5095111,1.0139556,68.1609391,-5.56
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 IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, 
 OR THE TENACITY OF THE OAK; 
 IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS 
 BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; 
 IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF 
 HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY.

                                         -- C. A. COULSON, 1973.
 Job cpu time:       0 days  0 hours 11 minutes 19.9 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 14.6 seconds.
 File lengths (MBytes):  RWF=     73 Int=      0 D2E=      0 Chk=      7 Scr=      1
 Normal termination of Gaussian 16 at Wed Dec 17 09:23:40 2025.
