 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-4252.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=      4301.
  
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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
                14-Feb-2020 
 ******************************************
 %NProcShared=24
 Will use up to   24 processors via shared memory.
 ---------------------
 #n B3LYP/6-31G(d) Opt
 ---------------------
 1/18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 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=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 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;
 ---
 CO3
 ---
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 2
 C                     0.        0.       -0.0014 
 O                    -1.0609    0.6125    0.0003 
 O                     1.0609    0.6125    0.0003 
 O                     0.       -1.225     0.0003 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.225          estimate D2E/DX2                !
 ! R2    R(1,3)                  1.225          estimate D2E/DX2                !
 ! R3    R(1,4)                  1.225          estimate D2E/DX2                !
 ! A1    A(2,1,3)              120.0007         estimate D2E/DX2                !
 ! A2    A(2,1,4)              119.9994         estimate D2E/DX2                !
 ! A3    A(3,1,4)              119.9994         estimate D2E/DX2                !
 ! D1    D(2,1,4,3)           -179.7246         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=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.001400
      2          8           0       -1.060900    0.612500    0.000300
      3          8           0        1.060900    0.612500    0.000300
      4          8           0        0.000000   -1.225000    0.000300
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  O    1.225018   0.000000
     3  O    1.225018   2.121800   0.000000
     4  O    1.225001   2.121772   2.121772   0.000000
 Stoichiometry    CO3(1-,2)
 Framework group  CS[SG(CO),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.001360    0.000004    0.000000
      2          8           0        0.001360   -0.612499    1.060900
      3          8           0        0.001360   -0.612499   -1.060900
      4          8           0       -0.003740    1.224994    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          14.0369096          14.0364099           7.0183353
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    23 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    23 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       15 beta electrons
       nuclear repulsion energy       110.0899601210 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  4.60D-03  NBF=    37    23
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    37    23
 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (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')
 Beta  Orbitals:
       Occupied  (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')
 The electronic state of the initial guess is 2-A".
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22896440.
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(UB3LYP) =  -263.774301913     A.U. after   14 cycles
            NFock= 14  Conv=0.75D-08     -V/T= 2.0057
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7550 S= 0.5025
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7550,   after     0.7500

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
                 (A') (A") (A') (A') (A") (A")
       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')
 Beta  Orbitals:
       Occupied  (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')
 The electronic state is 2-A".
 Alpha  occ. eigenvalues --  -18.89921 -18.89921 -18.89918 -10.07011  -0.88949
 Alpha  occ. eigenvalues --   -0.75263  -0.75262  -0.27833  -0.23395  -0.23395
 Alpha  occ. eigenvalues --   -0.23236  -0.09131  -0.09131  -0.05528  -0.05528
 Alpha  occ. eigenvalues --   -0.02654
 Alpha virt. eigenvalues --    0.35118   0.47799   0.65507   0.65507   0.75863
 Alpha virt. eigenvalues --    0.86040   0.86041   0.88558   1.07665   1.09146
 Alpha virt. eigenvalues --    1.09147   1.17610   1.17610   1.23890   1.23890
 Alpha virt. eigenvalues --    1.28774   1.31823   1.40523   1.65021   1.65022
 Alpha virt. eigenvalues --    1.91151   1.91151   1.95252   1.95253   2.03663
 Alpha virt. eigenvalues --    2.05125   2.05126   2.06689   2.25372   2.25375
 Alpha virt. eigenvalues --    2.33150   2.45506   2.54856   2.96462   2.96462
 Alpha virt. eigenvalues --    3.09077   3.09078   3.17173   3.44881   3.44881
 Alpha virt. eigenvalues --    3.94073   4.32473   4.32474   4.46924
  Beta  occ. eigenvalues --  -18.88948 -18.88948 -18.88947 -10.07093  -0.87400
  Beta  occ. eigenvalues --   -0.72995  -0.72994  -0.26442  -0.22809  -0.21269
  Beta  occ. eigenvalues --   -0.21269  -0.04462  -0.04461  -0.03691  -0.03691
  Beta virt. eigenvalues --    0.10005   0.35492   0.48259   0.66815   0.66816
  Beta virt. eigenvalues --    0.75775   0.86415   0.86416   0.89014   1.08107
  Beta virt. eigenvalues --    1.10424   1.10425   1.18225   1.18225   1.26239
  Beta virt. eigenvalues --    1.26239   1.32047   1.32354   1.41117   1.65282
  Beta virt. eigenvalues --    1.65283   1.92020   1.92020   1.97408   1.97409
  Beta virt. eigenvalues --    2.04548   2.06964   2.06965   2.09006   2.27168
  Beta virt. eigenvalues --    2.27170   2.35423   2.45835   2.55921   2.96653
  Beta virt. eigenvalues --    2.96653   3.09931   3.09933   3.17929   3.45888
  Beta virt. eigenvalues --    3.45888   3.95572   4.33720   4.33720   4.46764
          Condensed to atoms (all electrons):
               1          2          3          4
     1  C    4.020755   0.480524   0.480524   0.480535
     2  O    0.480524   8.282651  -0.125303  -0.125311
     3  O    0.480524  -0.125303   8.282651  -0.125311
     4  O    0.480535  -0.125311  -0.125311   8.282627
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  C   -0.107486  -0.004234  -0.004234  -0.004233
     2  O   -0.004234   0.400500  -0.011434  -0.011436
     3  O   -0.004234  -0.011434   0.400500  -0.011436
     4  O   -0.004233  -0.011436  -0.011436   0.400502
 Mulliken charges and spin densities:
               1          2
     1  C    0.537662  -0.120187
     2  O   -0.512561   0.373396
     3  O   -0.512561   0.373396
     4  O   -0.512540   0.373396
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.537662  -0.120187
     2  O   -0.512561   0.373396
     3  O   -0.512561   0.373396
     4  O   -0.512540   0.373396
 Electronic spatial extent (au):  <R**2>=            186.3262
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0044    Y=              0.0001    Z=              0.0000  Tot=              0.0044
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.3903   YY=            -28.1170   ZZ=            -28.1173
   XY=              0.0187   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              4.4845   YY=             -2.2421   ZZ=             -2.2424
   XY=              0.0187   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0028  YYY=             -4.2192  ZZZ=             -0.0000  XYY=              0.0087
  XXY=              0.0000  XXZ=              0.0000  XZZ=             -0.0147  YZZ=              4.2196
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -15.8701 YYYY=           -101.5934 ZZZZ=           -101.5975 XXXY=              0.1123
 XXXZ=             -0.0000 YYYX=              0.1242 YYYZ=              0.0000 ZZZX=             -0.0000
 ZZZY=              0.0000 XXYY=            -18.7811 XXZZ=            -18.7817 YYZZ=            -33.8651
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=              0.0433
 N-N= 1.100899601210D+02 E-N=-8.510781533214D+02  KE= 2.622813224589D+02
 Symmetry A'   KE= 1.815203033106D+02
 Symmetry A"   KE= 8.076101914832D+01
 Symmetry A'   SP= 5.552453967198D-14
 Symmetry A"   SP= 1.000000000000D+00
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.02191     -24.63381      -8.78996      -8.21696
     2  O(17)              0.02769     -16.78647      -5.98983      -5.59936
     3  O(17)              0.02769     -16.78647      -5.98983      -5.59936
     4  O(17)              0.02769     -16.78674      -5.98992      -5.59945
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.071144      0.035572      0.035572
     2   Atom       -0.733870      0.929868     -0.195998
     3   Atom       -0.733870      0.929868     -0.195998
     4   Atom       -0.733888     -0.758866      1.492754
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000296      0.000000     -0.000000
     2   Atom       -0.004643     -0.002662      0.974949
     3   Atom       -0.004643      0.002662     -0.974949
     4   Atom        0.000120      0.000000     -0.000000
 --------------------------------------------------------


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

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

              Baa    -0.0711    -9.547    -3.407    -3.185  1.0000  0.0028  0.0000
     1 C(13)  Bbb     0.0356     4.773     1.703     1.592 -0.0000  0.0000  1.0000
              Bcc     0.0356     4.773     1.703     1.592 -0.0028  1.0000 -0.0000
 
              Baa    -0.7589    54.911    19.594    18.316 -0.0006 -0.5000  0.8660
     2 O(17)  Bbb    -0.7339    53.103    18.949    17.713  1.0000  0.0018  0.0017
              Bcc     1.4927  -108.014   -38.542   -36.030 -0.0024  0.8660  0.5000
 
              Baa    -0.7589    54.911    19.594    18.316  0.0006  0.5000  0.8660
     3 O(17)  Bbb    -0.7339    53.103    18.949    17.713  1.0000  0.0018 -0.0017
              Bcc     1.4927  -108.014   -38.542   -36.030 -0.0024  0.8660 -0.5000
 
              Baa    -0.7589    54.911    19.594    18.316 -0.0048  1.0000 -0.0000
     4 O(17)  Bbb    -0.7339    53.104    18.949    17.713  1.0000  0.0048 -0.0000
              Bcc     1.4928  -108.015   -38.542   -36.030  0.0000  0.0000  1.0000
 

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

 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000019644    0.000642530
      2        8          -0.073869858    0.042653034   -0.000214203
      3        8           0.073869858    0.042653034   -0.000214203
      4        8          -0.000000000   -0.085325711   -0.000214124
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.085325711 RMS     0.042654721

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.085325332 RMS     0.055847755
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.93194
           R2           0.00000   0.93194
           R3           0.00000   0.00000   0.93201
           A1           0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.25000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        D1
           A3           0.25000
           D1           0.00000   0.04007
 ITU=  0
     Eigenvalues ---    0.04007   0.25000   0.25000   0.93194   0.93194
     Eigenvalues ---    0.93201
 RFO step:  Lambda=-2.28720359D-02 EMin= 4.00680058D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05853930 RMS(Int)=  0.00014922
 Iteration  2 RMS(Cart)=  0.00008965 RMS(Int)=  0.00001060
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001060
 ClnCor:  largest displacement from symmetrization is 1.24D-14 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.31495   0.08530   0.00000   0.08934   0.08934   2.40428
    R2        2.31495   0.08530   0.00000   0.08934   0.08934   2.40428
    R3        2.31492   0.08533   0.00000   0.08936   0.08936   2.40427
    A1        2.09441  -0.00001   0.00000  -0.00001  -0.00003   2.09438
    A2        2.09438   0.00000   0.00000   0.00003   0.00001   2.09440
    A3        2.09438   0.00000   0.00000   0.00003   0.00001   2.09440
    D1       -3.13679  -0.00067   0.00000  -0.01059  -0.01059   3.13581
         Item               Value     Threshold  Converged?
 Maximum Force            0.085325     0.000450     NO 
 RMS     Force            0.055848     0.000300     NO 
 Maximum Displacement     0.089365     0.001800     NO 
 RMS     Displacement     0.058536     0.001200     NO 
 Predicted change in Energy=-1.171116D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.000000   -0.000005    0.001469
      2          8           0       -1.101831    0.636148   -0.000656
      3          8           0        1.101831    0.636148   -0.000656
      4          8           0       -0.000000   -1.272290   -0.000656
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  O    1.272292   0.000000
     3  O    1.272292   2.203663   0.000000
     4  O    1.272287   2.203671   2.203671   0.000000
 Stoichiometry    CO3(1-,2)
 Framework group  CS[SG(CO),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.001700    0.000005    0.000000
      2          8           0        0.000425   -0.636147    1.101831
      3          8           0        0.000425   -0.636147   -1.101831
      4          8           0        0.000425    1.272290   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          13.0129124          13.0127811           6.5064306
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    23 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    23 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       15 beta electrons
       nuclear repulsion energy       105.9990454638 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  5.24D-03  NBF=    37    23
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    37    23
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4301.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999999    0.000000   -0.000000    0.001388 Ang=   0.16 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (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')
 Beta  Orbitals:
       Occupied  (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')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7552 S= 0.5026
 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22896440.
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(UB3LYP) =  -263.785958970     A.U. after   13 cycles
            NFock= 13  Conv=0.10D-07     -V/T= 2.0077
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7553 S= 0.5027
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7553,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000000    0.000002251   -0.000986417
      2        8          -0.004989609    0.002880883    0.000328807
      3        8           0.004989609    0.002880883    0.000328807
      4        8           0.000000000   -0.005764017    0.000328804
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005764017 RMS     0.002899894

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005763460 RMS     0.003781393
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.17D-02 DEPred=-1.17D-02 R= 9.95D-01
 TightC=F SS=  1.41D+00  RLast= 1.55D-01 DXNew= 5.0454D-01 4.6533D-01
 Trust test= 9.95D-01 RLast= 1.55D-01 DXMaxT set to 4.65D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.91794
           R2          -0.01401   0.91794
           R3          -0.01402  -0.01402   0.91799
           A1           0.00000   0.00000   0.00000   0.25000
           A2          -0.00000  -0.00000  -0.00000   0.00000   0.25000
           A3          -0.00000  -0.00000  -0.00000   0.00000  -0.00000
           D1          -0.00353  -0.00353  -0.00353   0.00000  -0.00000
                          A3        D1
           A3           0.25000
           D1          -0.00000   0.04015
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04010   0.25000   0.25000   0.88997   0.93194
     Eigenvalues ---    0.93199
 RFO step:  Lambda=-1.19404147D-05 EMin= 4.01046437D-02
 Quartic linear search produced a step of  0.08597.
 Iteration  1 RMS(Cart)=  0.00630972 RMS(Int)=  0.00003713
 Iteration  2 RMS(Cart)=  0.00002118 RMS(Int)=  0.00002613
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002613
 ClnCor:  largest displacement from symmetrization is 1.09D-14 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40428   0.00576   0.00768   0.00010   0.00778   2.41206
    R2        2.40428   0.00576   0.00768   0.00010   0.00778   2.41206
    R3        2.40427   0.00576   0.00768   0.00010   0.00778   2.41206
    A1        2.09438  -0.00000  -0.00000   0.00002  -0.00002   2.09436
    A2        2.09440   0.00000   0.00000   0.00003  -0.00001   2.09439
    A3        2.09440   0.00000   0.00000   0.00003  -0.00001   2.09439
    D1        3.13581   0.00070  -0.00091   0.01725   0.01634  -3.13104
         Item               Value     Threshold  Converged?
 Maximum Force            0.005763     0.000450     NO 
 RMS     Force            0.003781     0.000300     NO 
 Maximum Displacement     0.008521     0.001800     NO 
 RMS     Displacement     0.006303     0.001200     NO 
 Predicted change in Energy=-6.118133D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.000000   -0.000007   -0.003041
      2          8           0       -1.105390    0.638207    0.000847
      3          8           0        1.105390    0.638207    0.000847
      4          8           0       -0.000000   -1.276406    0.000847
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  O    1.276409   0.000000
     3  O    1.276409   2.210781   0.000000
     4  O    1.276405   2.210798   2.210798   0.000000
 Stoichiometry    CO3(1-,2)
 Framework group  CS[SG(CO),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.003110    0.000027   -0.000000
      2          8           0        0.003110   -0.638199    1.105390
      3          8           0        0.003110   -0.638199   -1.105390
      4          8           0       -0.008552    1.276378    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          12.9292222          12.9289456           6.4645660
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    23 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    23 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       15 beta electrons
       nuclear repulsion energy       105.6572838903 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  5.30D-03  NBF=    37    23
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    37    23
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4301.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999995    0.000000    0.000000   -0.003046 Ang=  -0.35 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (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')
 Beta  Orbitals:
       Occupied  (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')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7553 S= 0.5027
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22896440.
 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.
 SCF Done:  E(UB3LYP) =  -263.786020476     A.U. after    9 cycles
            NFock=  9  Conv=0.52D-08     -V/T= 2.0078
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7554,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000000    0.000000311    0.001825393
      2        8           0.000050507   -0.000029989   -0.000608491
      3        8          -0.000050507   -0.000029989   -0.000608491
      4        8           0.000000000    0.000059667   -0.000608412
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001825393 RMS     0.000609180

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001270633 RMS     0.000481916
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -6.15D-05 DEPred=-6.12D-05 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 2.12D-02 DXNew= 7.8258D-01 6.3532D-02
 Trust test= 1.01D+00 RLast= 2.12D-02 DXMaxT set to 4.65D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.84120
           R2          -0.09074   0.84120
           R3          -0.09074  -0.09074   0.84127
           A1           0.00019   0.00019   0.00019   0.25000
           A2          -0.00006  -0.00006  -0.00006  -0.00000   0.25000
           A3          -0.00006  -0.00006  -0.00006  -0.00000   0.00000
           D1           0.04221   0.04221   0.04224   0.00001  -0.00004
                          A3        D1
           A3           0.25000
           D1          -0.00004   0.06059
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.05180   0.25000   0.25000   0.66854   0.93194
     Eigenvalues ---    0.93199
 RFO step:  Lambda=-2.76462026D-05 EMin= 5.18029059D-02
 Quartic linear search produced a step of -0.13354.
 Iteration  1 RMS(Cart)=  0.00558885 RMS(Int)=  0.00006459
 Iteration  2 RMS(Cart)=  0.00003848 RMS(Int)=  0.00005173
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005173
 ClnCor:  largest displacement from symmetrization is 1.85D-14 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.41206  -0.00006  -0.00104   0.00248   0.00145   2.41351
    R2        2.41206  -0.00006  -0.00104   0.00248   0.00145   2.41351
    R3        2.41206  -0.00006  -0.00104   0.00248   0.00145   2.41350
    A1        2.09436  -0.00000   0.00000   0.00005  -0.00003   2.09433
    A2        2.09439   0.00001   0.00000   0.00008  -0.00000   2.09439
    A3        2.09439   0.00001   0.00000   0.00008  -0.00000   2.09439
    D1       -3.13104  -0.00127  -0.00218  -0.02197  -0.02415   3.12800
         Item               Value     Threshold  Converged?
 Maximum Force            0.001271     0.000450     NO 
 RMS     Force            0.000482     0.000300     NO 
 Maximum Displacement     0.012614     0.001800     NO 
 RMS     Displacement     0.005585     0.001200     NO 
 Predicted change in Energy=-1.510578D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.000000   -0.000012    0.003634
      2          8           0       -1.106044    0.638591   -0.001378
      3          8           0        1.106044    0.638591   -0.001378
      4          8           0        0.000000   -1.277171   -0.001378
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  O    1.277174   0.000000
     3  O    1.277174   2.212089   0.000000
     4  O    1.277170   2.212121   2.212121   0.000000
 Stoichiometry    CO3(1-,2)
 Framework group  CS[SG(CO),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.004010    0.000012    0.000000
      2          8           0        0.001003   -0.638591    1.106044
      3          8           0        0.001003   -0.638591   -1.106044
      4          8           0        0.001003    1.277172   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          12.9139024          12.9133956           6.4568643
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    23 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    23 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       15 beta electrons
       nuclear repulsion energy       105.5941441080 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  5.31D-03  NBF=    37    23
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    37    23
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4301.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.000000   -0.000000    0.003046 Ang=   0.35 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (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')
 Beta  Orbitals:
       Occupied  (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')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22896440.
 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.
 SCF Done:  E(UB3LYP) =  -263.786013483     A.U. after    9 cycles
            NFock=  9  Conv=0.65D-08     -V/T= 2.0079
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7554,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000000   -0.000001053   -0.002358472
      2        8           0.000968013   -0.000561042    0.000786147
      3        8          -0.000968013   -0.000561042    0.000786147
      4        8           0.000000000    0.001123137    0.000786178
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002358472 RMS     0.000965297

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001633967 RMS     0.000960342
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE=  6.99D-06 DEPred=-1.51D-05 R=-4.63D-01
 Trust test=-4.63D-01 RLast= 2.43D-02 DXMaxT set to 2.33D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.82732
           R2          -0.10462   0.82732
           R3          -0.10446  -0.10446   0.82772
           A1           0.00050   0.00050   0.00050   0.25000
           A2          -0.00017  -0.00017  -0.00017  -0.00000   0.25000
           A3          -0.00017  -0.00017  -0.00017  -0.00000   0.00000
           D1          -0.00694  -0.00694  -0.00706  -0.00014   0.00008
                          A3        D1
           A3           0.25000
           D1           0.00008   0.11904
 ITU= -1  1  1  0
     Eigenvalues ---    0.11875   0.25000   0.25000   0.61872   0.93194
     Eigenvalues ---    0.93199
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3
 RFO step:  Lambda=-2.75607771D-05.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.27017095D-06 EMin= 1.18751293D-01
 Quartic linear search produced a step of -0.59380.
 Iteration  1 RMS(Cart)=  0.00324934 RMS(Int)=  0.00001992
 Iteration  2 RMS(Cart)=  0.00001223 RMS(Int)=  0.00001561
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001561
 ClnCor:  largest displacement from symmetrization is 3.77D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.41351  -0.00112  -0.00086  -0.00081  -0.00166   2.41184
    R2        2.41351  -0.00112  -0.00086  -0.00081  -0.00166   2.41184
    R3        2.41350  -0.00113  -0.00086  -0.00081  -0.00167   2.41183
    A1        2.09433   0.00000   0.00002  -0.00002   0.00002   2.09435
    A2        2.09439   0.00001   0.00000   0.00000   0.00003   2.09442
    A3        2.09439   0.00001   0.00000   0.00000   0.00003   2.09442
    D1        3.12800   0.00163   0.01434  -0.00088   0.01345   3.14145
         Item               Value     Threshold  Converged?
 Maximum Force            0.001634     0.000450     NO 
 RMS     Force            0.000960     0.000300     NO 
 Maximum Displacement     0.007030     0.001800     NO 
 RMS     Displacement     0.003252     0.001200     NO 
 Predicted change in Energy=-1.378062D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000   -0.000013   -0.000086
      2          8           0       -1.105288    0.638157   -0.000138
      3          8           0        1.105288    0.638157   -0.000138
      4          8           0       -0.000000   -1.276301   -0.000138
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  O    1.276293   0.000000
     3  O    1.276293   2.210577   0.000000
     4  O    1.276288   2.210614   2.210614   0.000000
 Stoichiometry    CO3(1-,2)
 Framework group  CS[SG(CO),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.000042    0.000014    0.000000
      2          8           0        0.000010   -0.638156    1.105288
      3          8           0        0.000010   -0.638156   -1.105288
      4          8           0        0.000010    1.276302   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          12.9316518          12.9310758           6.4656819
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    23 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    23 symmetry adapted basis functions of A"  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       15 beta electrons
       nuclear repulsion energy       105.6666798628 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  5.30D-03  NBF=    37    23
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    37    23
 Lowest energy guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4301.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.000000    0.000000    0.003046 Ang=   0.35 deg.
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (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")
 Beta  Orbitals:
       Occupied  (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")
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22896440.
 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.
 An orbital has undefined symmetry, so N**3 symmetry is turned off.
 SCF Done:  E(UB3LYP) =  -263.786027166     A.U. after    9 cycles
            NFock=  9  Conv=0.59D-08     -V/T= 2.0078
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7554,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000   -0.000000979   -0.000024574
      2        8          -0.000087188    0.000047881    0.000008191
      3        8           0.000087188    0.000047881    0.000008191
      4        8           0.000000000   -0.000094783    0.000008191
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000094783 RMS     0.000049648

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000099447 RMS     0.000064447
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -1.37D-05 DEPred=-1.38D-05 R= 9.93D-01
 TightC=F SS=  1.41D+00  RLast= 1.38D-02 DXNew= 3.9129D-01 4.1278D-02
 Trust test= 9.93D-01 RLast= 1.38D-02 DXMaxT set to 2.33D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.86849
           R2          -0.06345   0.86849
           R3          -0.06370  -0.06370   0.86806
           A1           0.00060   0.00060   0.00060   0.25000
           A2          -0.00027  -0.00027  -0.00026  -0.00000   0.25000
           A3          -0.00027  -0.00027  -0.00026  -0.00000   0.00000
           D1           0.00091   0.00091   0.00099  -0.00036   0.00017
                          A3        D1
           A3           0.25000
           D1           0.00017   0.12053
 ITU=  1 -1  1  1  0
     Eigenvalues ---    0.12052   0.25000   0.25001   0.74112   0.93194
     Eigenvalues ---    0.93199
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     5    4    3
 RFO step:  Lambda=-4.11960969D-08.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.88212199D-08 EMin= 1.20520361D-01
 Quartic linear search produced a step of -0.00926.
 Iteration  1 RMS(Cart)=  0.00009231 RMS(Int)=  0.00000016
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000016
 ClnCor:  largest displacement from symmetrization is 1.31D-14 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.41184   0.00010   0.00002   0.00012   0.00013   2.41198
    R2        2.41184   0.00010   0.00002   0.00012   0.00013   2.41198
    R3        2.41183   0.00009   0.00002   0.00011   0.00013   2.41196
    A1        2.09435   0.00000  -0.00000   0.00001   0.00001   2.09436
    A2        2.09442  -0.00000  -0.00000  -0.00001  -0.00001   2.09441
    A3        2.09442  -0.00000  -0.00000  -0.00001  -0.00001   2.09441
    D1        3.14145   0.00002  -0.00012   0.00026   0.00014   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000099     0.000450     YES
 RMS     Force            0.000064     0.000300     YES
 Maximum Displacement     0.000123     0.001800     YES
 RMS     Displacement     0.000092     0.001200     YES
 Predicted change in Energy=-2.059803D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2763         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  1.2763         -DE/DX =    0.0001              !
 ! R3    R(1,4)                  1.2763         -DE/DX =    0.0001              !
 ! A1    A(2,1,3)              119.9975         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              120.0012         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              120.0012         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            179.9919         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.000000   -0.000013   -0.000086
      2          8           0       -1.105288    0.638157   -0.000138
      3          8           0        1.105288    0.638157   -0.000138
      4          8           0       -0.000000   -1.276301   -0.000138
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  O    1.276293   0.000000
     3  O    1.276293   2.210577   0.000000
     4  O    1.276288   2.210614   2.210614   0.000000
 Stoichiometry    CO3(1-,2)
 Framework group  CS[SG(CO),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.000042    0.000014    0.000000
      2          8           0        0.000010   -0.638156    1.105288
      3          8           0        0.000010   -0.638156   -1.105288
      4          8           0        0.000010    1.276302   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          12.9316518          12.9310758           6.4656819

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
                 (A') (A') (A") (A") (A') (A")
       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')
 Beta  Orbitals:
       Occupied  (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')
 The electronic state is 2-A".
 Alpha  occ. eigenvalues --  -18.91227 -18.91226 -18.91225 -10.09155  -0.86278
 Alpha  occ. eigenvalues --   -0.74024  -0.74024  -0.28773  -0.22995  -0.22995
 Alpha  occ. eigenvalues --   -0.21642  -0.09323  -0.09322  -0.05838  -0.05838
 Alpha  occ. eigenvalues --   -0.03815
 Alpha virt. eigenvalues --    0.31315   0.45898   0.63336   0.63336   0.76619
 Alpha virt. eigenvalues --    0.81398   0.81399   0.82926   1.08081   1.08082
 Alpha virt. eigenvalues --    1.08107   1.16974   1.16974   1.23837   1.23838
 Alpha virt. eigenvalues --    1.28068   1.30246   1.39656   1.63679   1.63679
 Alpha virt. eigenvalues --    1.87569   1.87572   1.94166   1.94169   2.03384
 Alpha virt. eigenvalues --    2.03688   2.03689   2.05220   2.18256   2.18258
 Alpha virt. eigenvalues --    2.24460   2.39804   2.46312   2.88447   2.88450
 Alpha virt. eigenvalues --    3.00478   3.00479   3.11026   3.32677   3.32678
 Alpha virt. eigenvalues --    3.87934   4.24439   4.24444   4.46115
  Beta  occ. eigenvalues --  -18.90263 -18.90263 -18.90262 -10.09242  -0.84695
  Beta  occ. eigenvalues --   -0.71702  -0.71701  -0.27445  -0.21221  -0.21025
  Beta  occ. eigenvalues --   -0.21025  -0.04763  -0.04763  -0.03757  -0.03757
  Beta virt. eigenvalues --    0.08654   0.31657   0.46455   0.64779   0.64780
  Beta virt. eigenvalues --    0.76519   0.81622   0.81623   0.83223   1.08563
  Beta virt. eigenvalues --    1.09408   1.09409   1.17600   1.17600   1.26132
  Beta virt. eigenvalues --    1.26133   1.30777   1.31366   1.40245   1.63841
  Beta virt. eigenvalues --    1.63841   1.88462   1.88465   1.96154   1.96156
  Beta virt. eigenvalues --    2.04306   2.05626   2.05627   2.07536   2.20006
  Beta virt. eigenvalues --    2.20009   2.26719   2.40141   2.47388   2.88614
  Beta virt. eigenvalues --    2.88617   3.01438   3.01438   3.11747   3.33641
  Beta virt. eigenvalues --    3.33641   3.89430   4.25729   4.25734   4.45934
          Condensed to atoms (all electrons):
               1          2          3          4
     1  C    4.109080   0.430575   0.430575   0.430609
     2  O    0.430575   8.306994  -0.102264  -0.102257
     3  O    0.430575  -0.102264   8.306994  -0.102257
     4  O    0.430609  -0.102257  -0.102257   8.306974
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  C   -0.108147  -0.003629  -0.003629  -0.003626
     2  O   -0.003629   0.394827  -0.009084  -0.009079
     3  O   -0.003629  -0.009084   0.394827  -0.009079
     4  O   -0.003626  -0.009079  -0.009079   0.394744
 Mulliken charges and spin densities:
               1          2
     1  C    0.599162  -0.119031
     2  O   -0.533047   0.373035
     3  O   -0.533047   0.373035
     4  O   -0.533068   0.372961
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.599162  -0.119031
     2  O   -0.533047   0.373035
     3  O   -0.533047   0.373035
     4  O   -0.533068   0.372961
 Electronic spatial extent (au):  <R**2>=            198.1613
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0001    Y=             -0.0001    Z=              0.0000  Tot=              0.0002
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.6480   YY=            -28.5547   ZZ=            -28.5542
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              4.6043   YY=             -2.3024   ZZ=             -2.3019
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0001  YYY=             -4.4980  ZZZ=              0.0000  XYY=              0.0001
  XXY=             -0.0000  XXZ=             -0.0000  XZZ=              0.0001  YZZ=              4.4975
  YYZ=              0.0000  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -16.2424 YYYY=           -108.9883 ZZZZ=           -108.9834 XXXY=              0.0000
 XXXZ=             -0.0000 YYYX=              0.0001 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=             -0.0000 XXYY=            -20.0031 XXZZ=            -20.0024 YYZZ=            -36.3287
 XXYZ=             -0.0000 YYXZ=             -0.0000 ZZXY=             -0.0001
 N-N= 1.056666798628D+02 E-N=-8.417535951820D+02  KE= 2.617350115776D+02
 Symmetry A'   KE= 1.811993547439D+02
 Symmetry A"   KE= 8.053565683368D+01
 Symmetry A'   SP=-1.987313846918D-14
 Symmetry A"   SP= 1.000000000000D+00
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.02264     -25.44731      -9.08023      -8.48831
     2  O(17)              0.02846     -17.25213      -6.15599      -5.75469
     3  O(17)              0.02846     -17.25213      -6.15599      -5.75469
     4  O(17)              0.02845     -17.24688      -6.15412      -5.75294
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.065317      0.032658      0.032660
     2   Atom       -0.722511      0.918749     -0.196238
     3   Atom       -0.722511      0.918749     -0.196238
     4   Atom       -0.722378     -0.753780      1.476158
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000000     -0.000000      0.000000
     2   Atom        0.000001     -0.000001      0.965832
     3   Atom        0.000001      0.000001     -0.965832
     4   Atom       -0.000001     -0.000000      0.000000
 --------------------------------------------------------


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

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

              Baa    -0.0653    -8.765    -3.128    -2.924  1.0000  0.0000  0.0000
     1 C(13)  Bbb     0.0327     4.382     1.564     1.462 -0.0000  1.0000 -0.0000
              Bcc     0.0327     4.383     1.564     1.462  0.0000  0.0000  1.0000
 
              Baa    -0.7539    54.554    19.466    18.197  0.0000 -0.5000  0.8660
     2 O(17)  Bbb    -0.7225    52.280    18.655    17.439  1.0000  0.0000 -0.0000
              Bcc     1.4764  -106.834   -38.121   -35.636 -0.0000  0.8660  0.5000
 
              Baa    -0.7539    54.554    19.466    18.197 -0.0000  0.5000  0.8660
     3 O(17)  Bbb    -0.7225    52.280    18.655    17.439  1.0000  0.0000  0.0000
              Bcc     1.4764  -106.834   -38.121   -35.636 -0.0000  0.8660 -0.5000
 
              Baa    -0.7538    54.543    19.462    18.194  0.0000  1.0000 -0.0000
     4 O(17)  Bbb    -0.7224    52.271    18.652    17.436  1.0000 -0.0000  0.0000
              Bcc     1.4762  -106.814   -38.114   -35.629  0.0000  0.0000  1.0000
 

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

 1\1\GINC-NID00476\FOpt\UB3LYP\6-31G(d)\C1O3(1-,2)\VIRGANDH\14-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\CO3\\-1,2\C,0.,-0.0000132908,-0.000085737\O
 ,-1.1052884631,0.6381572359,-0.0001380908\O,1.1052884631,0.6381572359,
 -0.0001380908\O,0.,-1.276301181,-0.0001380815\\Version=ES64L-G16RevA.0
 3\State=2-A"\HF=-263.7860272\S2=0.755359\S2-1=0.\S2A=0.750021\RMSD=5.8
 51e-09\RMSF=4.965e-05\Dipole=0.,0.0000321,0.0000522\Quadrupole=-1.7114
 331,-1.7117584,3.4231916,0.,0.,0.\PG=CS [SG(C1O1),X(O2)]\\@


 MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON -
 PRESENT TENSE, AND PAST PERFECT.
 Job cpu time:       0 days  0 hours  3 minutes 34.8 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  9.6 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Fri Feb 14 01:47:04 2020.
