Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09
 Initial command:
 /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567432/Gau-22232.inp" -scrdir="/scratch/webmo-5066/567432/"
 Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID=     22233.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 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.
  
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                25-May-2016 
 ******************************************
 %NProcShared=4
 Will use up to    4 processors via shared memory.
 -------------------------------------------
 #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
 -------------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
 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;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-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;
 ------
 2. CO2
 ------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C
 O                    1    B1
 O                    1    B2       2    A1
       Variables:
  B1                    1.275                    
  B2                    1.275                    
  A1                  180.                       
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.275          estimate D2E/DX2                !
 ! R2    R(1,3)                  1.275          estimate D2E/DX2                !
 ! A1    L(2,1,3,-1,-1)        180.0            estimate D2E/DX2                !
 ! A2    L(2,1,3,-2,-2)        180.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 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        0.000000    0.000000    1.275000
      3          8           0        0.000000    0.000000   -1.275000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.275000   0.000000
     3  O    1.275000   2.550000   0.000000
 Stoichiometry    CO2
 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    1.275000
      3          8           0        0.000000    0.000000   -1.275000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      9.7181792      9.7181792
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1252413330 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=    90 RedAO= T EigKep=  4.73D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 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:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG)
                 (SGG) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG)
                 (SGG) (SGU) (PHIU) (PHIU) (DLTU) (DLTU) (PIG)
                 (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU)
                 (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG)
                 (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
                 (SGG) (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=10434794.
 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(RM062X) =  -188.544170311     A.U. after   12 cycles
            NFock= 12  Conv=0.16D-08     -V/T= 2.0095

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGG) (DLTG)
                 (DLTG) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG)
                 (SGG) (SGU) (PHIU) (PHIU) (DLTU) (DLTU) (DLTG)
                 (DLTG) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU)
                 (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG)
                 (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
                 (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.73612 -19.73609 -10.78821  -1.24258  -1.19774
 Alpha  occ. eigenvalues --   -0.68133  -0.60026  -0.57118  -0.57118  -0.44648
 Alpha  occ. eigenvalues --   -0.44648
 Alpha virt. eigenvalues --    0.00689   0.00689   0.04252   0.26633   0.30072
 Alpha virt. eigenvalues --    0.30072   0.30581   0.53353   0.60323   0.60964
 Alpha virt. eigenvalues --    0.60964   0.62287   0.62288   0.77360   0.77875
 Alpha virt. eigenvalues --    0.77875   0.93441   0.93441   1.09972   1.37968
 Alpha virt. eigenvalues --    1.42936   1.42937   1.63253   1.64242   1.64243
 Alpha virt. eigenvalues --    1.75663   1.75663   2.04232   2.04232   2.08857
 Alpha virt. eigenvalues --    2.22731   2.22731   2.28150   2.36150   2.59076
 Alpha virt. eigenvalues --    2.59076   2.81452   2.81463   2.85883   2.85884
 Alpha virt. eigenvalues --    2.91371   2.91371   3.34464   3.34464   3.34579
 Alpha virt. eigenvalues --    3.84493   3.84493   3.96115   4.11601   4.11601
 Alpha virt. eigenvalues --    4.26912   5.02533   5.09134   5.09134   5.12213
 Alpha virt. eigenvalues --    5.12213   5.13184   5.13187   5.53057   5.53057
 Alpha virt. eigenvalues --    5.67263   5.67263   5.68991   6.16783   6.22816
 Alpha virt. eigenvalues --    6.22820   6.23433   6.23435   6.34018   6.34018
 Alpha virt. eigenvalues --    6.42609   6.79710   6.79710   6.94369   7.07052
 Alpha virt. eigenvalues --    7.07052   7.61908  10.49926  12.94040
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.161392   0.669541   0.669541
     2  O    0.669541   7.617817  -0.037595
     3  O    0.669541  -0.037595   7.617817
 Mulliken charges:
               1
     1  C    0.499526
     2  O   -0.249763
     3  O   -0.249763
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.499526
     2  O   -0.249763
     3  O   -0.249763
 Electronic spatial extent (au):  <R**2>=            130.1696
 Charge=              0.0000 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=            -15.2705   YY=            -15.2705   ZZ=            -19.6102
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.4466   YY=              1.4466   ZZ=             -2.8932
   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=            -12.1043 YYYY=            -12.1043 ZZZZ=           -119.3083 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -4.0348 XXZZ=            -21.9278 YYZZ=            -21.9278
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.312524133296D+01 E-N=-5.491709718733D+02  KE= 1.867687858661D+02
 Symmetry AG   KE= 1.008901206091D+02
 Symmetry B1G  KE= 1.953539780407D-33
 Symmetry B2G  KE= 4.784824878899D+00
 Symmetry B3G  KE= 4.784824878899D+00
 Symmetry AU   KE= 4.168057868733D-33
 Symmetry B1U  KE= 6.902771528614D+01
 Symmetry B2U  KE= 3.640650106529D+00
 Symmetry B3U  KE= 3.640650106529D+00
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000   -0.182564955
      3        8           0.000000000    0.000000000    0.182564955
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.182564955 RMS     0.086061945

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.182564955 RMS     0.129092918
 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           0.74643
           R2           0.00000   0.74643
           A1           0.00000   0.00000   0.03345
           A2           0.00000   0.00000   0.00000   0.03345
 ITU=  0
     Eigenvalues ---    0.03345   0.03345   0.74643   0.74643
 RFO step:  Lambda=-8.06011910D-02 EMin= 3.34529067D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.961
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.00857864
 Iteration  2 RMS(Cart)=  0.00857864 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.60D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40940  -0.18256   0.00000  -0.21213  -0.21213   2.19727
    R2        2.40940  -0.18256   0.00000  -0.21213  -0.21213   2.19727
    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            0.182565     0.000450     NO 
 RMS     Force            0.129093     0.000300     NO 
 Maximum Displacement     0.212132     0.001800     NO 
 RMS     Displacement     0.150000     0.001200     NO 
 Predicted change in Energy=-4.386627D-02
 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        0.000000    0.000000    1.162745
      3          8           0        0.000000    0.000000   -1.162745
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.162745   0.000000
     3  O    1.162745   2.325489   0.000000
 Stoichiometry    CO2
 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    1.162745
      3          8           0        0.000000    0.000000   -1.162745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     11.6852132     11.6852132
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.2541384420 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=    90 RedAO= T EigKep=  3.26D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 Initial guess from the checkpoint file:  "/scratch/webmo-5066/567432/Gau-22233.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:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (DLTU)
                 (DLTU) (DLTU) (DLTU) (SGU) (SGU) (DLTU) (SGU)
                 (SGU) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU)
                 (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PHIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PHIU) (PIU) (PIU) (PIU)
                 (PIU)
 ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=10435518.
 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(RM062X) =  -188.591370205     A.U. after   13 cycles
            NFock= 13  Conv=0.15D-08     -V/T= 2.0051
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000   -0.016369330
      3        8           0.000000000    0.000000000    0.016369330
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016369330 RMS     0.007716576

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.016369330 RMS     0.011574864
 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= -4.72D-02 DEPred=-4.39D-02 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.76494
           R2           0.01851   0.76494
           A1           0.00000   0.00000   0.03345
           A2           0.00000   0.00000   0.00000   0.03345
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03345   0.03345   0.74643   0.78345
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.34529067D-02
 Quartic linear search produced a step of  0.06608.
 Iteration  1 RMS(Cart)=  0.00991210 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 ClnCor:  largest displacement from symmetrization is 3.26D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.19727  -0.01637  -0.01402   0.00000  -0.01402   2.18325
    R2        2.19727  -0.01637  -0.01402   0.00000  -0.01402   2.18325
    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            0.016369     0.000450     NO 
 RMS     Force            0.011575     0.000300     NO 
 Maximum Displacement     0.014018     0.001800     NO 
 RMS     Displacement     0.009912     0.001200     NO 
 Predicted change in Energy=-3.049767D-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        0.000000    0.000000    1.155327
      3          8           0        0.000000    0.000000   -1.155327
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.155327   0.000000
     3  O    1.155327   2.310653   0.000000
 Stoichiometry    CO2
 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    1.155327
      3          8           0        0.000000    0.000000   -1.155327
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     11.8357476     11.8357476
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.6281663038 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=    90 RedAO= T EigKep=  3.21D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 Initial guess from the checkpoint file:  "/scratch/webmo-5066/567432/Gau-22233.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:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG)
                 (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (DLTU)
                 (DLTU) (DLTU) (DLTU) (SGU) (SGU) (DLTU) (SGU)
                 (SGU) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU)
                 (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PHIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PHIU) (PIU) (PIU) (PHIU) (PIU) (PIU) (PIU)
                 (PIU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=10435574.
 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(RM062X) =  -188.591598863     A.U. after    7 cycles
            NFock=  7  Conv=0.91D-08     -V/T= 2.0047
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000189825
      3        8           0.000000000    0.000000000   -0.000189825
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000189825 RMS     0.000089484

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000189825 RMS     0.000134227
 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= -2.29D-04 DEPred=-3.05D-04 R= 7.50D-01
 TightC=F SS=  1.41D+00  RLast= 1.98D-02 DXNew= 8.4853D-01 5.9473D-02
 Trust test= 7.50D-01 RLast= 1.98D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.96386
           R2           0.21743   0.96386
           A1           0.00000   0.00000   0.03345
           A2           0.00000   0.00000   0.00000   0.03345
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03345   0.03345   0.74643   1.18129
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.34529067D-02
 Quartic linear search produced a step of -0.01120.
 Iteration  1 RMS(Cart)=  0.00011098 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.24D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.18325   0.00019   0.00016   0.00000   0.00016   2.18341
    R2        2.18325   0.00019   0.00016   0.00000   0.00016   2.18341
    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            0.000190     0.000450     YES
 RMS     Force            0.000134     0.000300     YES
 Maximum Displacement     0.000157     0.001800     YES
 RMS     Displacement     0.000111     0.001200     YES
 Predicted change in Energy=-3.048703D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1553         -DE/DX =    0.0002              !
 ! R2    R(1,3)                  1.1553         -DE/DX =    0.0002              !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-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        0.000000    0.000000    1.155327
      3          8           0        0.000000    0.000000   -1.155327
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.155327   0.000000
     3  O    1.155327   2.310653   0.000000
 Stoichiometry    CO2
 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    1.155327
      3          8           0        0.000000    0.000000   -1.155327
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     11.8357476     11.8357476

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG)
                 (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG)
                 (SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU)
                 (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG) (PIG)
                 (PIG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU)
                 (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG)
                 (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
                 (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.71041 -19.71035 -10.73677  -1.29807  -1.24935
 Alpha  occ. eigenvalues --   -0.66397  -0.61386  -0.61177  -0.61177  -0.45152
 Alpha  occ. eigenvalues --   -0.45152
 Alpha virt. eigenvalues --    0.08456   0.08490   0.08490   0.26254   0.29113
 Alpha virt. eigenvalues --    0.29113   0.39843   0.54905   0.59168   0.59168
 Alpha virt. eigenvalues --    0.60312   0.62195   0.62195   0.79987   0.79987
 Alpha virt. eigenvalues --    1.04578   1.04578   1.05641   1.12005   1.27790
 Alpha virt. eigenvalues --    1.43213   1.43213   1.70702   1.70703   1.75768
 Alpha virt. eigenvalues --    1.89815   1.89815   1.96077   2.05166   2.05166
 Alpha virt. eigenvalues --    2.17642   2.17642   2.50557   2.57330   2.59682
 Alpha virt. eigenvalues --    2.59682   2.84982   2.84986   2.94070   2.94074
 Alpha virt. eigenvalues --    3.03726   3.03726   3.50236   3.50236   3.58465
 Alpha virt. eigenvalues --    4.05697   4.05741   4.05741   4.24213   4.24213
 Alpha virt. eigenvalues --    4.59895   5.03262   5.08394   5.08394   5.15391
 Alpha virt. eigenvalues --    5.15391   5.20383   5.20383   5.79816   5.79821
 Alpha virt. eigenvalues --    5.94797   6.14133   6.14133   6.27826   6.27833
 Alpha virt. eigenvalues --    6.29146   6.29156   6.52427   6.52427   6.61556
 Alpha virt. eigenvalues --    6.85786   6.94794   6.94794   7.29959   7.37542
 Alpha virt. eigenvalues --    7.37542   7.64317  13.24645  14.59729
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.057585   0.745398   0.745398
     2  O    0.745398   7.551849  -0.071438
     3  O    0.745398  -0.071438   7.551849
 Mulliken charges:
               1
     1  C    0.451619
     2  O   -0.225810
     3  O   -0.225810
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.451619
     2  O   -0.225810
     3  O   -0.225810
 Electronic spatial extent (au):  <R**2>=            112.4026
 Charge=              0.0000 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=            -14.7003   YY=            -14.7003   ZZ=            -19.2052
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.5016   YY=              1.5016   ZZ=             -3.0032
   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=            -11.1810 YYYY=            -11.1810 ZZZZ=           -100.9842 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.7270 XXZZ=            -18.3597 YYZZ=            -18.3597
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.862816630376D+01 E-N=-5.609522167844D+02  KE= 1.877145261427D+02
 Symmetry AG   KE= 1.012921782455D+02
 Symmetry B1G  KE= 2.889517411875D-33
 Symmetry B2G  KE= 4.845151365454D+00
 Symmetry B3G  KE= 4.845151365454D+00
 Symmetry AU   KE= 8.819782063304D-33
 Symmetry B1U  KE= 6.940636922481D+01
 Symmetry B2U  KE= 3.662837970737D+00
 Symmetry B3U  KE= 3.662837970737D+00
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Final structure in terms of initial Z-matrix:
 C
 O,1,B1
 O,1,B2,2,A1
      Variables:
 B1=1.15532665
 B2=1.15532665
 A1=180.
 1\1\GINC-COMPUTE-0-11\FOpt\RM062X\CC-pVTZ\C1O2\ZDANOVSKAIA\25-May-2016
 \0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\2. CO2\\0,1\C,0.,0.,0
 .\O,0.,0.,1.1553266454\O,0.,0.,-1.1553266454\\Version=EM64L-G09RevD.01
 \State=1-SGG\HF=-188.5915989\RMSD=9.050e-09\RMSF=8.948e-05\Dipole=0.,0
 .,0.\Quadrupole=1.1164206,1.1164206,-2.2328411,0.,0.,0.\PG=D*H [O(C1),
 C*(O1.O1)]\\@


 SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER
 Job cpu time:       0 days  0 hours  0 minutes 29.3 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Wed May 25 22:31:39 2016.
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq
 -------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "/scratch/webmo-5066/567432/Gau-22233.chk"
 ------
 2. CO2
 ------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 C,0,0.,0.,0.
 O,0,0.,0.,1.1553266454
 O,0,0.,0.,-1.1553266454
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1553         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.1553         calculate D2E/DX2 analytically  !
 ! A1    L(2,1,3,-1,-1)        180.0            calculate D2E/DX2 analytically  !
 ! A2    L(2,1,3,-2,-2)        180.0            calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.155327
      3          8           0        0.000000    0.000000   -1.155327
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.155327   0.000000
     3  O    1.155327   2.310653   0.000000
 Stoichiometry    CO2
 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    1.155327
      3          8           0        0.000000    0.000000   -1.155327
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     11.8357476     11.8357476
 Standard basis: CC-pVTZ (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     4 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    22 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    14 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    21 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of B1G symmetry.
 There are     9 symmetry adapted basis functions of B2G symmetry.
 There are     9 symmetry adapted basis functions of B3G symmetry.
 There are     4 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    90 basis functions,   156 primitive gaussians,   105 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.6281663038 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=    90 RedAO= T EigKep=  3.21D-03  NBF=    21     5     9     9     4    18    12    12
 NBsUse=    90 1.00D-06 EigRej= -1.00D+00 NBFU=    21     5     9     9     4    18    12    12
 Initial guess from the checkpoint file:  "/scratch/webmo-5066/567432/Gau-22233.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:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG)
                 (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG)
                 (SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU)
                 (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG) (PIG)
                 (PIG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU)
                 (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG)
                 (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
                 (SGG) (SGU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=10435574.
 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(RM062X) =  -188.591598863     A.U. after    1 cycles
            NFock=  1  Conv=0.11D-08     -V/T= 2.0047
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    90
 NBasis=    90 NAE=    11 NBE=    11 NFC=     0 NFV=     0
 NROrb=     90 NOA=    11 NOB=    11 NVA=    79 NVB=    79

 **** Warning!!: The largest alpha MO coefficient is  0.11468529D+02

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     4 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=10400246.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 9.66D-15 1.11D-08 XBig12= 1.40D+01 2.44D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 9.66D-15 1.11D-08 XBig12= 3.54D+00 8.54D-01.
      9 vectors produced by pass  2 Test12= 9.66D-15 1.11D-08 XBig12= 3.63D-02 7.14D-02.
      9 vectors produced by pass  3 Test12= 9.66D-15 1.11D-08 XBig12= 3.84D-04 7.14D-03.
      9 vectors produced by pass  4 Test12= 9.66D-15 1.11D-08 XBig12= 1.25D-06 3.36D-04.
      9 vectors produced by pass  5 Test12= 9.66D-15 1.11D-08 XBig12= 7.40D-09 2.65D-05.
      7 vectors produced by pass  6 Test12= 9.66D-15 1.11D-08 XBig12= 4.43D-11 2.65D-06.
      2 vectors produced by pass  7 Test12= 9.66D-15 1.11D-08 XBig12= 3.94D-13 1.75D-07.
      1 vectors produced by pass  8 Test12= 9.66D-15 1.11D-08 XBig12= 4.72D-15 2.57D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16
 Solved reduced A of dimension    64 with     9 vectors.
 Isotropic polarizability for W=    0.000000       14.25 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG)
                 (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG)
                 (SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU)
                 (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG) (PIG)
                 (PIG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU)
                 (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG)
                 (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
                 (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.71041 -19.71035 -10.73677  -1.29807  -1.24935
 Alpha  occ. eigenvalues --   -0.66397  -0.61386  -0.61177  -0.61177  -0.45152
 Alpha  occ. eigenvalues --   -0.45152
 Alpha virt. eigenvalues --    0.08456   0.08490   0.08490   0.26254   0.29113
 Alpha virt. eigenvalues --    0.29113   0.39843   0.54905   0.59168   0.59168
 Alpha virt. eigenvalues --    0.60312   0.62195   0.62195   0.79987   0.79987
 Alpha virt. eigenvalues --    1.04578   1.04578   1.05641   1.12005   1.27790
 Alpha virt. eigenvalues --    1.43213   1.43213   1.70702   1.70703   1.75768
 Alpha virt. eigenvalues --    1.89815   1.89815   1.96077   2.05166   2.05166
 Alpha virt. eigenvalues --    2.17642   2.17642   2.50557   2.57330   2.59682
 Alpha virt. eigenvalues --    2.59682   2.84982   2.84986   2.94070   2.94074
 Alpha virt. eigenvalues --    3.03726   3.03726   3.50236   3.50236   3.58465
 Alpha virt. eigenvalues --    4.05697   4.05741   4.05741   4.24213   4.24213
 Alpha virt. eigenvalues --    4.59895   5.03262   5.08394   5.08394   5.15391
 Alpha virt. eigenvalues --    5.15391   5.20383   5.20383   5.79816   5.79821
 Alpha virt. eigenvalues --    5.94797   6.14133   6.14133   6.27826   6.27833
 Alpha virt. eigenvalues --    6.29146   6.29156   6.52427   6.52427   6.61556
 Alpha virt. eigenvalues --    6.85786   6.94794   6.94794   7.29959   7.37542
 Alpha virt. eigenvalues --    7.37542   7.64317  13.24645  14.59729
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.057585   0.745398   0.745398
     2  O    0.745398   7.551849  -0.071438
     3  O    0.745398  -0.071438   7.551849
 Mulliken charges:
               1
     1  C    0.451620
     2  O   -0.225810
     3  O   -0.225810
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.451620
     2  O   -0.225810
     3  O   -0.225810
 APT charges:
               1
     1  C    1.264659
     2  O   -0.632329
     3  O   -0.632329
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.264659
     2  O   -0.632329
     3  O   -0.632329
 Electronic spatial extent (au):  <R**2>=            112.4026
 Charge=              0.0000 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=            -14.7003   YY=            -14.7003   ZZ=            -19.2052
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.5016   YY=              1.5016   ZZ=             -3.0032
   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=            -11.1810 YYYY=            -11.1810 ZZZZ=           -100.9842 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.7270 XXZZ=            -18.3597 YYZZ=            -18.3597
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.862816630376D+01 E-N=-5.609522168469D+02  KE= 1.877145262229D+02
 Symmetry AG   KE= 1.012921783191D+02
 Symmetry B1G  KE= 2.889517374482D-33
 Symmetry B2G  KE= 4.845151323667D+00
 Symmetry B3G  KE= 4.845151323667D+00
 Symmetry AU   KE= 8.819781986328D-33
 Symmetry B1U  KE= 6.940636936606D+01
 Symmetry B2U  KE= 3.662837945219D+00
 Symmetry B3U  KE= 3.662837945219D+00
  Exact polarizability:   9.739   0.000   9.739   0.000   0.000  23.286
 Approx polarizability:  11.155   0.000  11.155   0.000   0.000  33.865
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.2919  -11.2919   -0.0015   -0.0015   -0.0014  693.1607
 Low frequencies ---  693.1607 1414.1606 2463.8258
 Diagonal vibrational polarizability:
        2.1623038       2.1623038       3.3950861
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     PIU                    PIU                    SGG
 Frequencies --    693.1607               693.1607              1414.1606
 Red. masses --     12.8774                12.8774                15.9949
 Frc consts  --      3.6454                 3.6454                18.8465
 IR Inten    --     38.6057                38.6057                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.88  -0.06   0.00     0.06   0.88   0.00     0.00   0.00   0.00
     2   8    -0.33   0.02   0.00    -0.02  -0.33   0.00     0.00   0.00   0.71
     3   8    -0.33   0.02   0.00    -0.02  -0.33   0.00     0.00   0.00  -0.71
                      4
                     SGU
 Frequencies --   2463.8258
 Red. masses --     12.8774
 Frc consts  --     46.0572
 IR Inten    --    765.8394
  Atom  AN      X      Y      Z
     1   6     0.00   0.00   0.88
     2   8     0.00   0.00  -0.33
     3   8     0.00   0.00  -0.33

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  8 and mass  15.99491
 Atom     3 has atomic number  8 and mass  15.99491
 Molecular mass:    43.98983 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00000 152.48223 152.48223
           X            0.00000   1.00000   0.00000
           Y            0.00000   0.00000   1.00000
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      0.56803
 Rotational constant (GHZ):          11.835748
 Zero-point vibrational energy      31487.6 (Joules/Mol)
                                    7.52571 (Kcal/Mol)
 Vibrational temperatures:    997.30   997.30  2034.66  3544.89
          (Kelvin)
 
 Zero-point correction=                           0.011993 (Hartree/Particle)
 Thermal correction to Energy=                    0.014591
 Thermal correction to Enthalpy=                  0.015536
 Thermal correction to Gibbs Free Energy=        -0.008683
 Sum of electronic and zero-point Energies=           -188.579606
 Sum of electronic and thermal Energies=              -188.577007
 Sum of electronic and thermal Enthalpies=            -188.576063
 Sum of electronic and thermal Free Energies=         -188.600282
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    9.156              6.756             50.972
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             37.270
 Rotational               0.592              1.987             13.056
 Vibrational              7.675              1.788              0.646
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.985831D+04          3.993802          9.196070
 Total V=0       0.323725D+10          9.510176         21.897991
 Vib (Bot)       0.327553D-05         -5.484718        -12.629030
 Vib (V=0)       0.107561D+01          0.031656          0.072891
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.114679D+08          7.059484         16.255062
 Rotational      0.262444D+03          2.419037          5.570038
 ***** 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           0.000000000    0.000000000    0.000189821
      3        8           0.000000000    0.000000000   -0.000189821
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000189821 RMS     0.000089483
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000189821 RMS     0.000134224
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.10644
           R2           0.10408   1.10644
           A1           0.00000   0.00000   0.18929
           A2           0.00000   0.00000   0.00000   0.18929
 ITU=  0
     Eigenvalues ---    0.18929   0.18929   1.00236   1.21052
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00011088 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 ClnCor:  largest displacement from symmetrization is 1.05D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.18325   0.00019   0.00000   0.00016   0.00016   2.18341
    R2        2.18325   0.00019   0.00000   0.00016   0.00016   2.18341
    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            0.000190     0.000450     YES
 RMS     Force            0.000134     0.000300     YES
 Maximum Displacement     0.000157     0.001800     YES
 RMS     Displacement     0.000111     0.001200     YES
 Predicted change in Energy=-2.976591D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1553         -DE/DX =    0.0002              !
 ! R2    R(1,3)                  1.1553         -DE/DX =    0.0002              !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-COMPUTE-0-11\Freq\RM062X\CC-pVTZ\C1O2\ZDANOVSKAIA\25-May-2016
 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Fre
 q\\2. CO2\\0,1\C,0.,0.,0.\O,0.,0.,1.1553266454\O,0.,0.,-1.1553266454\\
 Version=EM64L-G09RevD.01\State=1-SGG\HF=-188.5915989\RMSD=1.133e-09\RM
 SF=8.948e-05\ZeroPoint=0.011993\Thermal=0.0145914\Dipole=0.,0.,0.\Dipo
 leDeriv=0.5878555,0.,0.,0.,0.5878555,0.,0.,0.,2.6182653,-0.2939277,0.,
 0.,0.,-0.2939277,0.,0.,0.,-1.3091327,-0.2939277,0.,0.,0.,-0.2939277,0.
 ,0.,0.,-1.3091327\Polar=9.7386678,0.,9.7386678,0.,0.,23.2861092\PG=D*H
  [O(C1),C*(O1.O1)]\NImag=0\\0.15867198,0.,0.15867198,0.,0.,2.00471363,
 -0.07933599,0.,0.,0.03962940,0.,-0.07933599,0.,0.,0.03962940,0.,0.,-1.
 00235681,0.,0.,1.10643685,-0.07933599,0.,0.,0.03970658,0.,0.,0.0396294
 0,0.,-0.07933599,0.,0.,0.03970658,0.,0.,0.03962940,0.,0.,-1.00235681,0
 .,0.,-0.10408004,0.,0.,1.10643685\\0.,0.,0.,0.,0.,-0.00018982,0.,0.,0.
 00018982\\\@


 ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS,
 WHEN HE HAS SUFFERED LONG AND WANDERED FAR.

                                    -- HOMER
 Job cpu time:       0 days  0 hours  0 minutes 34.1 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Wed May 25 22:31:48 2016.