 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-8727.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=      8757.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 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
                13-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;
 ---
 CO2
 ---
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     0.        0.        0. 
 O                    -1.19629   0.        0. 
 O                     1.19629   0.        0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1963         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.1963         estimate D2E/DX2                !
 ! A1    L(2,1,3,-2,-1)        180.0            estimate D2E/DX2                !
 ! A2    L(2,1,3,-3,-2)        180.0            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    0.000000
      2          8           0       -1.196290    0.000000    0.000000
      3          8           0        1.196290    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.196290   0.000000
     3  O    1.196290   2.392580   0.000000
 Stoichiometry    CO2(1+,2)
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.196290
      3          8           0        0.000000    0.000000   -1.196290
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          11.0390661          11.0390661
 Standard basis: 6-31G(d) (6D, 7F)
 There are    14 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    14 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     5 symmetry adapted basis functions of B2U symmetry.
 There are     5 symmetry adapted basis functions of B3U symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    11 alpha electrons       10 beta electrons
       nuclear repulsion energy        56.6206212522 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  2.89D-03  NBF=    14     2     4     4     1    10     5     5
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2     4     4     1    10     5     5
 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  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG)
       Virtual   (PIG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
                 (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG)
                 (SGG) (SGG) (SGG) (SGU)
 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=21352999.
 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) =  -188.079212243     A.U. after   13 cycles
            NFock= 13  Conv=0.50D-08     -V/T= 2.0098
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7836 S= 0.5167
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7836,   after     0.7502

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (SGU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG)
                 (?A) (?A) (?A) (?B) (?B) (?B) (DLTG) (DLTG) (PIU)
                 (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG)
                 (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A)
                 (?A) (PIG)
       Virtual   (PIG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG)
                 (PIG) (?B) (?B) (?B) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 Unable to determine electronic state:  an orbital has unidentified symmetry.
 Alpha  occ. eigenvalues --  -19.67640 -19.67639 -10.77164  -1.55268  -1.52014
 Alpha  occ. eigenvalues --   -0.94465  -0.90466  -0.89867  -0.87437  -0.80166
 Alpha  occ. eigenvalues --   -0.75606
 Alpha virt. eigenvalues --   -0.36550  -0.34835  -0.27495   0.08692   0.17382
 Alpha virt. eigenvalues --    0.17855   0.23530   0.35419   0.48060   0.51403
 Alpha virt. eigenvalues --    0.54018   0.63938   0.68842   0.71180   1.00106
 Alpha virt. eigenvalues --    1.02023   1.03307   1.04133   1.04469   1.34384
 Alpha virt. eigenvalues --    1.34399   1.50311   1.63427   1.63436   1.69374
 Alpha virt. eigenvalues --    1.71994   2.26107   2.51893   2.53032   2.54825
 Alpha virt. eigenvalues --    2.65266   3.34584   3.96719   4.06785
  Beta  occ. eigenvalues --  -19.66006 -19.66005 -10.77642  -1.52168  -1.48021
  Beta  occ. eigenvalues --   -0.92542  -0.87774  -0.86606  -0.83559  -0.73536
  Beta virt. eigenvalues --   -0.62762  -0.34697  -0.32707  -0.27182   0.09476
  Beta virt. eigenvalues --    0.16768   0.17511   0.23381   0.36360   0.48827
  Beta virt. eigenvalues --    0.55026   0.56720   0.64901   0.72018   0.73353
  Beta virt. eigenvalues --    1.02160   1.02264   1.04339   1.04402   1.04857
  Beta virt. eigenvalues --    1.38292   1.38515   1.51884   1.65072   1.65226
  Beta virt. eigenvalues --    1.72588   1.72830   2.27043   2.53249   2.54608
  Beta virt. eigenvalues --    2.54887   2.65614   3.36869   3.96381   4.08884
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.117419   0.458289   0.458289
     2  O    0.458289   7.532060  -0.007347
     3  O    0.458289  -0.007347   7.532060
          Atomic-Atomic Spin Densities.
               1          2          3
     1  C   -0.230311  -0.008651  -0.008651
     2  O   -0.008651   0.637925  -0.005468
     3  O   -0.008651  -0.005468   0.637925
 Mulliken charges and spin densities:
               1          2
     1  C    0.966004  -0.247612
     2  O    0.016998   0.623806
     3  O    0.016998   0.623806
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.966004  -0.247612
     2  O    0.016998   0.623806
     3  O    0.016998   0.623806
 Electronic spatial extent (au):  <R**2>=            108.7199
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=              0.0000    Z=             -0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -13.0281   YY=            -12.0979   ZZ=            -11.1234
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.9450   YY=             -0.0147   ZZ=              0.9597
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=             -0.0000  ZZZ=              0.0000  XYY=             -0.0000
  XXY=             -0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=              0.0000
  YYZ=             -0.0000  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.7898 YYYY=             -7.9073 ZZZZ=            -82.9222 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.7828 XXZZ=            -16.5646 YYZZ=            -15.0200
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.662062125217D+01 E-N=-5.471257682053D+02  KE= 1.862586909721D+02
 Symmetry AG   KE= 1.011885916356D+02
 Symmetry B1G  KE= 8.675416702170D-34
 Symmetry B2G  KE= 5.216230077472D+00
 Symmetry B3G  KE= 2.681442436251D+00
 Symmetry AU   KE= 1.984978716934D-34
 Symmetry B1U  KE= 6.935878468683D+01
 Symmetry B2U  KE= 3.875198585760D+00
 Symmetry B3U  KE= 3.938443550193D+00
 Symmetry AG   SP=-3.905928261677D-15
 Symmetry B1G  SP= 5.136922179481D-35
 Symmetry B2G  SP= 1.595286162843D-15
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP=-4.800101004310D-36
 Symmetry B1U  SP=-9.105306437270D-15
 Symmetry B2U  SP=-3.103212944186D-17
 Symmetry B3U  SP= 1.399104243725D-18
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.06781     -76.22905     -27.20042     -25.42728
     2  O(17)              0.06498     -39.38871     -14.05487     -13.13866
     3  O(17)              0.06498     -39.38871     -14.05487     -13.13866
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.005438     -0.283347      0.288785
     2   Atom       -1.122073      2.313827     -1.191754
     3   Atom       -1.122073      2.313827     -1.191754
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.000000
     2   Atom        0.000000     -0.000000      0.000000
     3   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------


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

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

              Baa    -0.2833   -38.022   -13.567   -12.683  0.0000  1.0000  0.0000
     1 C(13)  Bbb    -0.0054    -0.730    -0.260    -0.243  1.0000  0.0000  0.0000
              Bcc     0.2888    38.752    13.828    12.926 -0.0000  0.0000  1.0000
 
              Baa    -1.1918    86.234    30.771    28.765  0.0000  0.0000  1.0000
     2 O(17)  Bbb    -1.1221    81.192    28.971    27.083  1.0000  0.0000  0.0000
              Bcc     2.3138  -167.427   -59.742   -55.848  0.0000  1.0000  0.0000
 
              Baa    -1.1918    86.234    30.771    28.765  0.0000  0.0000  1.0000
     3 O(17)  Bbb    -1.1221    81.192    28.971    27.083  1.0000 -0.0000 -0.0000
              Bcc     2.3138  -167.427   -59.742   -55.848 -0.0000  1.0000 -0.0000
 

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

 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    0.000000000    0.000000000
      2        8           0.028158708   -0.000000000   -0.000000000
      3        8          -0.028158708   -0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028158708 RMS     0.013274142

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.028158708 RMS     0.019911213
 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        A1        A2
           R1           1.06710
           R2           0.00000   1.06710
           A1           0.00000   0.00000   0.04386
           A2           0.00000   0.00000   0.00000   0.04386
 ITU=  0
     Eigenvalues ---    0.04386   0.04386   1.06710   1.06710
 RFO step:  Lambda=-1.48404710D-03 EMin= 4.38647315D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.01863334 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 ClnCor:  largest displacement from symmetrization is 1.96D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.26066  -0.02816   0.00000  -0.02635  -0.02635   2.23431
    R2        2.26066  -0.02816   0.00000  -0.02635  -0.02635   2.23431
    A1        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.028159     0.000450     NO 
 RMS     Force            0.019911     0.000300     NO 
 Maximum Displacement     0.026352     0.001800     NO 
 RMS     Displacement     0.018633     0.001200     NO 
 Predicted change in Energy=-7.430555D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0       -1.182345    0.000000    0.000000
      3          8           0        1.182345    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.182345   0.000000
     3  O    1.182345   2.364691   0.000000
 Stoichiometry    CO2(1+,2)
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.182345
      3          8           0        0.000000    0.000000   -1.182345
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          11.3009920          11.3009920
 Standard basis: 6-31G(d) (6D, 7F)
 There are    14 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    14 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     5 symmetry adapted basis functions of B2U symmetry.
 There are     5 symmetry adapted basis functions of B3U symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    11 alpha electrons       10 beta electrons
       nuclear repulsion energy        57.2884071028 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  2.85D-03  NBF=    14     2     4     4     1    10     5     5
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2     4     4     1    10     5     5
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-8757.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (SGU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG)
                 (?A) (?A) (?A) (?B) (?B) (?B) (DLTG) (DLTG) (PIU)
                 (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG)
                 (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A)
                 (?A) (PIG)
       Virtual   (PIG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG)
                 (PIG) (?B) (?B) (?B) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7830 S= 0.5164
 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=21352999.
 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) =  -188.080031632     A.U. after   10 cycles
            NFock= 10  Conv=0.95D-08     -V/T= 2.0092
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7809 S= 0.5153
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7809,   after     0.7502
 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    0.000000000    0.000000000
      2        8           0.002501864   -0.000000000   -0.000000000
      3        8          -0.002501864   -0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002501864 RMS     0.001179390

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002501864 RMS     0.001769085
 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= -8.19D-04 DEPred=-7.43D-04 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 3.73D-02 DXNew= 5.0454D-01 1.1180D-01
 Trust test= 1.10D+00 RLast= 3.73D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.02037
           R2          -0.04673   1.02037
           A1          -0.00000  -0.00000   0.04386
           A2           0.00000   0.00000  -0.00000   0.04386
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04386   0.04386   0.97364   1.06710
 RFO step:  Lambda= 0.00000000D+00 EMin= 4.38647315D-02
 Quartic linear search produced a step of  0.09234.
 Iteration  1 RMS(Cart)=  0.00172066 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.07D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.23431  -0.00250  -0.00243   0.00000  -0.00243   2.23188
    R2        2.23431  -0.00250  -0.00243  -0.00000  -0.00243   2.23188
    A1        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.002502     0.000450     NO 
 RMS     Force            0.001769     0.000300     NO 
 Maximum Displacement     0.002433     0.001800     NO 
 RMS     Displacement     0.001721     0.001200     NO 
 Predicted change in Energy=-6.410731D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0       -1.181058    0.000000   -0.000000
      3          8           0        1.181058    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.181058   0.000000
     3  O    1.181058   2.362115   0.000000
 Stoichiometry    CO2(1+,2)
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.181058
      3          8           0        0.000000    0.000000   -1.181058
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          11.3256479          11.3256479
 Standard basis: 6-31G(d) (6D, 7F)
 There are    14 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    14 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     5 symmetry adapted basis functions of B2U symmetry.
 There are     5 symmetry adapted basis functions of B3U symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    11 alpha electrons       10 beta electrons
       nuclear repulsion energy        57.3508676511 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  2.85D-03  NBF=    14     2     4     4     1    10     5     5
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2     4     4     1    10     5     5
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-8757.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (SGU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG)
                 (?A) (?A) (?A) (?B) (?B) (?B) (DLTG) (DLTG) (PIU)
                 (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG)
                 (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A)
                 (?A) (PIG)
       Virtual   (PIG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG)
                 (PIG) (?B) (?B) (?B) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7809 S= 0.5153
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=21352999.
 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) =  -188.080037727     A.U. after    8 cycles
            NFock=  8  Conv=0.38D-08     -V/T= 2.0091
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7807 S= 0.5152
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7807,   after     0.7502
 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    0.000000000    0.000000000
      2        8          -0.000000861   -0.000000000   -0.000000000
      3        8           0.000000861   -0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000861 RMS     0.000000406

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000000861 RMS     0.000000609
 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= -6.10D-06 DEPred=-6.41D-06 R= 9.51D-01
 TightC=F SS=  1.41D+00  RLast= 3.44D-03 DXNew= 5.0454D-01 1.0324D-02
 Trust test= 9.51D-01 RLast= 3.44D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.04780
           R2          -0.01930   1.04780
           A1          -0.00000  -0.00000   0.04386
           A2           0.00000   0.00000  -0.00000   0.04386
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04386   0.04386   1.02850   1.06710
 RFO step:  Lambda= 0.00000000D+00 EMin= 4.38647315D-02
 Quartic linear search produced a step of -0.00034.
 Iteration  1 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.55D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.23188   0.00000   0.00000   0.00000   0.00000   2.23188
    R2        2.23188   0.00000   0.00000  -0.00000   0.00000   2.23188
    A1        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000001     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-7.205273D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1811         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1811         -DE/DX =    0.0                 !
 ! A1    L(2,1,3,-2,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-3,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0       -1.181058    0.000000   -0.000000
      3          8           0        1.181058    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.181058   0.000000
     3  O    1.181058   2.362115   0.000000
 Stoichiometry    CO2(1+,2)
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.181058
      3          8           0        0.000000    0.000000   -1.181058
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          11.3256479          11.3256479

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (SGU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG)
                 (?A) (?A) (?A) (?B) (?B) (?B) (DLTG) (DLTG) (PIU)
                 (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG)
                 (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A)
                 (?A) (PIG)
       Virtual   (PIG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG)
                 (PIG) (?B) (?B) (?B) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 Unable to determine electronic state:  an orbital has unidentified symmetry.
 Alpha  occ. eigenvalues --  -19.67536 -19.67535 -10.76817  -1.56163  -1.52898
 Alpha  occ. eigenvalues --   -0.94369  -0.91151  -0.90068  -0.88126  -0.80357
 Alpha  occ. eigenvalues --   -0.75814
 Alpha virt. eigenvalues --   -0.35762  -0.33989  -0.26530   0.08578   0.17057
 Alpha virt. eigenvalues --    0.17560   0.24146   0.37567   0.47927   0.51454
 Alpha virt. eigenvalues --    0.54048   0.65528   0.69162   0.71489   1.00959
 Alpha virt. eigenvalues --    1.02930   1.03102   1.03318   1.04548   1.34128
 Alpha virt. eigenvalues --    1.34139   1.50398   1.64574   1.64584   1.71413
 Alpha virt. eigenvalues --    1.74029   2.31213   2.53620   2.55563   2.57380
 Alpha virt. eigenvalues --    2.67105   3.36514   3.99291   4.08321
  Beta  occ. eigenvalues --  -19.65917 -19.65916 -10.77276  -1.53087  -1.48949
  Beta  occ. eigenvalues --   -0.92416  -0.87972  -0.87298  -0.84259  -0.73777
  Beta virt. eigenvalues --   -0.63001  -0.33815  -0.31832  -0.26212   0.09358
  Beta virt. eigenvalues --    0.16499   0.17238   0.24041   0.38510   0.48678
  Beta virt. eigenvalues --    0.55033   0.56693   0.66519   0.72311   0.73629
  Beta virt. eigenvalues --    1.03093   1.03214   1.03606   1.03688   1.05523
  Beta virt. eigenvalues --    1.38002   1.38223   1.51969   1.66212   1.66364
  Beta virt. eigenvalues --    1.74611   1.74831   2.32211   2.54943   2.57177
  Beta virt. eigenvalues --    2.57456   2.67414   3.38746   3.99056   4.10400
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.096856   0.470104   0.470104
     2  O    0.470104   7.516828  -0.005465
     3  O    0.470104  -0.005465   7.516828
          Atomic-Atomic Spin Densities.
               1          2          3
     1  C   -0.218997  -0.008285  -0.008285
     2  O   -0.008285   0.632052  -0.005984
     3  O   -0.008285  -0.005984   0.632052
 Mulliken charges and spin densities:
               1          2
     1  C    0.962935  -0.235567
     2  O    0.018533   0.617783
     3  O    0.018533   0.617783
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.962935  -0.235567
     2  O    0.018533   0.617783
     3  O    0.018533   0.617783
 Electronic spatial extent (au):  <R**2>=            106.6126
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=             -0.0000    Z=             -0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -12.9623   YY=            -12.0348   ZZ=            -11.2009
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.8963   YY=              0.0312   ZZ=              0.8651
   XY=              0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=             -0.0000  ZZZ=              0.0000  XYY=             -0.0000
  XXY=             -0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=              0.0000  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.6931 YYYY=             -7.8151 ZZZZ=            -81.2734 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.7513 XXZZ=            -16.1689 YYZZ=            -14.6668
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.735086765113D+01 E-N=-5.486334127169D+02  KE= 1.863802375812D+02
 Symmetry AG   KE= 1.012509828462D+02
 Symmetry B1G  KE= 9.285882418161D-34
 Symmetry B2G  KE= 5.224504699111D+00
 Symmetry B3G  KE= 2.684355967449D+00
 Symmetry AU   KE= 2.079050608418D-34
 Symmetry B1U  KE= 6.940424479403D+01
 Symmetry B2U  KE= 3.876988560637D+00
 Symmetry B3U  KE= 3.939160713732D+00
 Symmetry AG   SP= 5.641387688361D-15
 Symmetry B1G  SP= 5.463654714492D-35
 Symmetry B2G  SP=-2.570236775148D-15
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP=-4.827124748502D-36
 Symmetry B1U  SP=-2.454780796984D-15
 Symmetry B2U  SP=-1.187643595649D-15
 Symmetry B3U  SP=-3.952661185749D-16
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.06460     -72.62377     -25.91397     -24.22468
     2  O(17)              0.06521     -39.52987     -14.10524     -13.18574
     3  O(17)              0.06521     -39.52987     -14.10524     -13.18574
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.010885     -0.275392      0.286277
     2   Atom       -1.117564      2.301880     -1.184315
     3   Atom       -1.117564      2.301880     -1.184315
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.000000
     2   Atom        0.000000     -0.000000      0.000000
     3   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------


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

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

              Baa    -0.2754   -36.955   -13.186   -12.327  0.0000  1.0000  0.0000
     1 C(13)  Bbb    -0.0109    -1.461    -0.521    -0.487  1.0000  0.0000  0.0000
              Bcc     0.2863    38.416    13.708    12.814 -0.0000  0.0000  1.0000
 
              Baa    -1.1843    85.696    30.579    28.585  0.0000  0.0000  1.0000
     2 O(17)  Bbb    -1.1176    80.866    28.855    26.974  1.0000  0.0000  0.0000
              Bcc     2.3019  -166.562   -59.434   -55.559  0.0000  1.0000  0.0000
 
              Baa    -1.1843    85.696    30.579    28.585  0.0000  0.0000  1.0000
     3 O(17)  Bbb    -1.1176    80.866    28.855    26.974  1.0000 -0.0000 -0.0000
              Bcc     2.3019  -166.562   -59.434   -55.559 -0.0000  1.0000 -0.0000
 

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

 1\1\GINC-NID00375\FOpt\UB3LYP\6-31G(d)\C1O2(1+,2)\VIRGANDH\13-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\CO2\\1,2\C,0.,0.,0.\O,-1.1810576853,0.,0.\O
 ,1.1810576853,0.,0.\\Version=ES64L-G16RevA.03\HF=-188.0800377\S2=0.780
 692\S2-1=0.\S2A=0.750162\RMSD=3.775e-09\RMSF=4.058e-07\Dipole=0.,0.,0.
 \Quadrupole=0.6431763,0.0231996,-0.6663759,0.,0.,0.\PG=D*H [O(C1),C*(O
 1.O1)]\\@


 A great many people think they are thinking when they
 are merely rearranging their prejudices.
                               -- William James
 Job cpu time:       0 days  0 hours  3 minutes 34.4 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 13.8 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Thu Feb 13 17:26:47 2020.
