Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16
 Initial command:
 /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199555/Gau-600633.inp" -scrdir="/scratch/webmo-1704971/199555/"
 Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID=    600635.
  
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 This is part of the Gaussian(R) 16 program.  It is based on
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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.),
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 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 16, Revision C.01,
 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, 2019.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevC.01  3-Jul-2019
                18-Jan-2025 
 ******************************************
 -------------------------------
 #N B3LYP/6-311+G(2d,p) OPT FREQ
 -------------------------------
 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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 carbon dioxide
 ------------------
 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 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        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           9.7181793           9.7181793
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1252415669 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=    81 RedAO= T EigKep=  1.22D-03  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU)
                 (PIU) (SGU) (DLTG) (DLTG) (SGU) (SGG) (PIG) (PIG)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU)
                 (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=6440432.
 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(RB3LYP) =  -188.609835439     A.U. after    9 cycles
            NFock=  9  Conv=0.58D-09     -V/T= 2.0073

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

            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) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU)
                 (PIU) (DLTG) (DLTG) (SGU) (SGU) (SGG) (PIG) (PIG)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU)
                 (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.23844 -19.23841 -10.41301  -1.12602  -1.08782
 Alpha  occ. eigenvalues --   -0.59607  -0.52918  -0.49355  -0.49355  -0.38207
 Alpha  occ. eigenvalues --   -0.38207
 Alpha virt. eigenvalues --   -0.05119  -0.05119  -0.04134   0.05072   0.05516
 Alpha virt. eigenvalues --    0.05516   0.08975   0.15748   0.18399   0.18399
 Alpha virt. eigenvalues --    0.22783   0.25593   0.25593   0.28118   0.28774
 Alpha virt. eigenvalues --    0.51824   0.51824   0.57389   0.57389   0.59823
 Alpha virt. eigenvalues --    0.68664   0.68928   0.86560   0.86560   0.91099
 Alpha virt. eigenvalues --    0.98240   0.98240   1.09329   1.09329   1.11090
 Alpha virt. eigenvalues --    1.29244   1.40528   1.40528   1.58488   1.58489
 Alpha virt. eigenvalues --    1.73500   1.73500   1.74177   1.91727   2.28910
 Alpha virt. eigenvalues --    2.33717   2.33717   2.60649   2.67928   2.67928
 Alpha virt. eigenvalues --    3.11035   3.11035   3.23913   3.23913   3.42123
 Alpha virt. eigenvalues --    3.69369   4.90679   4.90679   4.93456   4.93456
 Alpha virt. eigenvalues --    5.48840   5.70928   6.61432   6.61432   6.69290
 Alpha virt. eigenvalues --    6.69290   6.82286   6.82286   7.12058   7.14702
 Alpha virt. eigenvalues --    7.14702   7.18181  23.86783  49.77735  49.89988
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.702647   0.427331   0.427331
     2  O    0.427331   7.898628  -0.104613
     3  O    0.427331  -0.104613   7.898628
 Mulliken charges:
               1
     1  C    0.442692
     2  O   -0.221346
     3  O   -0.221346
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.442692
     2  O   -0.221346
     3  O   -0.221346
 Electronic spatial extent (au):  <R**2>=            130.4637
 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=            -15.4876   YY=            -15.4876   ZZ=            -19.5715
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.3613   YY=              1.3613   ZZ=             -2.7226
   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=            -13.2085 YYYY=            -13.2085 ZZZZ=           -120.7020 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -4.4028 XXZZ=            -22.5489 YYZZ=            -22.5489
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 5.312524156687D+01 E-N=-5.497482868628D+02  KE= 1.872408546754D+02
 Symmetry AG   KE= 1.010271351877D+02
 Symmetry B1G  KE= 1.542612951415D-33
 Symmetry B2G  KE= 4.891289535535D+00
 Symmetry B3G  KE= 4.891289535535D+00
 Symmetry AU   KE= 1.913719540358D-34
 Symmetry B1U  KE= 6.911288435111D+01
 Symmetry B2U  KE= 3.659128032768D+00
 Symmetry B3U  KE= 3.659128032768D+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   -0.164632489
      3        8          -0.000000000   -0.000000000    0.164632489
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.164632489 RMS     0.077608499

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.164632489 RMS     0.116412749
 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=-6.66678892D-02 EMin= 3.34529075D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.00175001
 Iteration  2 RMS(Cart)=  0.00175001 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.76D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40940  -0.16463   0.00000  -0.20247  -0.20247   2.20693
    R2        2.40940  -0.16463   0.00000  -0.20247  -0.20247   2.20693
    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            0.164632     0.000450     NO 
 RMS     Force            0.116413     0.000300     NO 
 Maximum Displacement     0.202475     0.001800     NO 
 RMS     Displacement     0.143171     0.001200     NO 
 Predicted change in Energy=-3.606707D-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    1.167855
      3          8           0        0.000000    0.000000   -1.167855
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.167855   0.000000
     3  O    1.167855   2.335710   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    1.167855
      3          8           0        0.000000    0.000000   -1.167855
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          11.5831718          11.5831718
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        57.9992279809 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=    81 RedAO= T EigKep=  7.73D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/199555/Gau-600635.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   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU)
                 (PIU) (DLTG) (DLTG) (SGU) (SGU) (SGG) (PIG) (PIG)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU)
                 (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=6440432.
 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(RB3LYP) =  -188.650417439     A.U. after    9 cycles
            NFock=  9  Conv=0.90D-09     -V/T= 2.0035
 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   -0.015550660
      3        8          -0.000000000   -0.000000000    0.015550660
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015550660 RMS     0.007330651

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.015550660 RMS     0.010995977
 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= -4.06D-02 DEPred=-3.61D-02 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 2.86D-01 DXNew= 5.0454D-01 8.5903D-01
 Trust test= 1.13D+00 RLast= 2.86D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.74137
           R2          -0.00507   0.74137
           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   0.73630   0.74643
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.34529075D-02
 Quartic linear search produced a step of  0.07093.
 Iteration  1 RMS(Cart)=  0.01015487 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.98D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.20693  -0.01555  -0.01436   0.00000  -0.01436   2.19256
    R2        2.20693  -0.01555  -0.01436  -0.00000  -0.01436   2.19256
    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            0.015551     0.000450     NO 
 RMS     Force            0.010996     0.000300     NO 
 Maximum Displacement     0.014361     0.001800     NO 
 RMS     Displacement     0.010155     0.001200     NO 
 Predicted change in Energy=-2.947948D-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    1.160255
      3          8           0        0.000000    0.000000   -1.160255
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.160255   0.000000
     3  O    1.160255   2.320511   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    1.160255
      3          8           0        0.000000    0.000000   -1.160255
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          11.7354068          11.7354068
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.3791192362 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=    81 RedAO= T EigKep=  7.50D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/199555/Gau-600635.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) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU)
                 (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 Keep R1 ints in memory in symmetry-blocked form, NReq=6440432.
 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(RB3LYP) =  -188.650639643     A.U. after    7 cycles
            NFock=  7  Conv=0.32D-08     -V/T= 2.0031
 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    0.000218214
      3        8          -0.000000000   -0.000000000   -0.000218214
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000218214 RMS     0.000102867

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000218214 RMS     0.000154301
 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= -2.22D-04 DEPred=-2.95D-04 R= 7.54D-01
 TightC=F SS=  1.41D+00  RLast= 2.03D-02 DXNew= 8.4853D-01 6.0929D-02
 Trust test= 7.54D-01 RLast= 2.03D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.92223
           R2           0.17579   0.92223
           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   1.09802
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.34529075D-02
 Quartic linear search produced a step of -0.01348.
 Iteration  1 RMS(Cart)=  0.00013691 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.96D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.19256   0.00022   0.00019  -0.00000   0.00019   2.19276
    R2        2.19256   0.00022   0.00019   0.00000   0.00019   2.19276
    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            0.000218     0.000450     YES
 RMS     Force            0.000154     0.000300     YES
 Maximum Displacement     0.000194     0.001800     YES
 RMS     Displacement     0.000137     0.001200     YES
 Predicted change in Energy=-4.333783D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1603         -DE/DX =    0.0002              !
 ! R2    R(1,3)                  1.1603         -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    1.160255
      3          8           0        0.000000    0.000000   -1.160255
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.160255   0.000000
     3  O    1.160255   2.320511   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    1.160255
      3          8           0        0.000000    0.000000   -1.160255
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          11.7354068          11.7354068

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

            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) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU)
                 (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.21487 -19.21485 -10.36872  -1.17610  -1.13662
 Alpha  occ. eigenvalues --   -0.57602  -0.53435  -0.52904  -0.52904  -0.38545
 Alpha  occ. eigenvalues --   -0.38545
 Alpha virt. eigenvalues --   -0.01915   0.01864   0.01864   0.05184   0.05386
 Alpha virt. eigenvalues --    0.05386   0.13492   0.17602   0.18613   0.18613
 Alpha virt. eigenvalues --    0.23590   0.25578   0.25578   0.27854   0.32714
 Alpha virt. eigenvalues --    0.53598   0.53598   0.57029   0.57029   0.66474
 Alpha virt. eigenvalues --    0.70155   0.84801   0.92651   0.92651   0.95325
 Alpha virt. eigenvalues --    0.99683   0.99683   1.09192   1.09192   1.12350
 Alpha virt. eigenvalues --    1.27914   1.39875   1.39875   1.64690   1.64690
 Alpha virt. eigenvalues --    1.82992   1.89111   1.89111   2.01205   2.35504
 Alpha virt. eigenvalues --    2.35504   2.52830   2.63767   2.72732   2.72732
 Alpha virt. eigenvalues --    3.11194   3.11194   3.35412   3.35412   3.36897
 Alpha virt. eigenvalues --    3.87109   4.93951   4.93951   5.02404   5.02404
 Alpha virt. eigenvalues --    5.73773   5.91959   6.62041   6.62041   6.73007
 Alpha virt. eigenvalues --    6.73007   6.89418   6.89418   7.15163   7.22782
 Alpha virt. eigenvalues --    7.22782   7.39607  24.20153  49.91789  49.93580
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.643692   0.462256   0.462256
     2  O    0.462256   7.905402  -0.151760
     3  O    0.462256  -0.151760   7.905402
 Mulliken charges:
               1
     1  C    0.431796
     2  O   -0.215898
     3  O   -0.215898
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.431796
     2  O   -0.215898
     3  O   -0.215898
 Electronic spatial extent (au):  <R**2>=            113.4379
 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=            -14.9160   YY=            -14.9160   ZZ=            -19.2893
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.4578   YY=              1.4578   ZZ=             -2.9155
   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=            -12.1701 YYYY=            -12.1701 ZZZZ=           -103.3353 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -4.0567 XXZZ=            -19.0783 YYZZ=            -19.0783
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 5.837911923623D+01 E-N=-5.609079252268D+02  KE= 1.880638486116D+02
 Symmetry AG   KE= 1.013607747215D+02
 Symmetry B1G  KE= 2.126180368993D-33
 Symmetry B2G  KE= 4.943156952345D+00
 Symmetry B3G  KE= 4.943156952345D+00
 Symmetry AU   KE= 2.662972780298D-34
 Symmetry B1U  KE= 6.945213728355D+01
 Symmetry B2U  KE= 3.682311350949D+00
 Symmetry B3U  KE= 3.682311350949D+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=1.16025531
 B2=1.16025531
 A1=180.
 Unable to Open any file for archive entry.
 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C1O2\ESSELMAN\18-Jan-20
 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CO2 carbon dioxide\\0,1\C,0.,0.
 ,0.\O,0.,0.,1.1602553085\O,0.,0.,-1.1602553085\\Version=ES64L-G16RevC.
 01\State=1-SGG\HF=-188.6506396\RMSD=3.213e-09\RMSF=1.029e-04\Dipole=0.
 ,0.,0.\Quadrupole=1.0838192,1.0838192,-2.1676383,0.,0.,0.\PG=D*H [O(C1
 ),C*(O1.O1)]\\@
 The archive entry for this job was punched.


 ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL
 SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME
 ESSENTIAL.

           -- JOHN CORCORAN IN
              PAUL DICKSON'S "THE OFFICIAL RULES"
 Job cpu time:       0 days  0 hours  0 minutes  9.7 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 11.7 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 16 at Sat Jan 18 14:05:33 2025.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F
 req
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "/scratch/webmo-1704971/199555/Gau-600635.chk"
 ------------------
 CO2 carbon dioxide
 ------------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 C,0,0.,0.,0.
 O,0,0.,0.,1.1602553085
 O,0,0.,0.,-1.1602553085
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1603         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.1603         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 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.160255
      3          8           0        0.000000    0.000000   -1.160255
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.160255   0.000000
     3  O    1.160255   2.320511   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    1.160255
      3          8           0        0.000000    0.000000   -1.160255
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          11.7354068          11.7354068
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        58.3791192362 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=    81 RedAO= T EigKep=  7.50D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/199555/Gau-600635.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) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU)
                 (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 Keep R1 ints in memory in symmetry-blocked form, NReq=6440432.
 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(RB3LYP) =  -188.650639643     A.U. after    1 cycles
            NFock=  1  Conv=0.15D-08     -V/T= 2.0031
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    81
 NBasis=    81 NAE=    11 NBE=    11 NFC=     0 NFV=     0
 NROrb=     81 NOA=    11 NOB=    11 NVA=    70 NVB=    70

 **** Warning!!: The largest alpha MO coefficient is  0.18003701D+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=6440037.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 8.56D-15 1.11D-08 XBig12= 2.62D+01 3.32D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 8.56D-15 1.11D-08 XBig12= 1.55D+01 1.59D+00.
      9 vectors produced by pass  2 Test12= 8.56D-15 1.11D-08 XBig12= 7.86D-02 8.98D-02.
      9 vectors produced by pass  3 Test12= 8.56D-15 1.11D-08 XBig12= 3.21D-04 6.14D-03.
      9 vectors produced by pass  4 Test12= 8.56D-15 1.11D-08 XBig12= 1.15D-06 3.11D-04.
      7 vectors produced by pass  5 Test12= 8.56D-15 1.11D-08 XBig12= 9.43D-09 3.16D-05.
      6 vectors produced by pass  6 Test12= 8.56D-15 1.11D-08 XBig12= 9.17D-11 2.71D-06.
      1 vectors produced by pass  7 Test12= 8.56D-15 1.11D-08 XBig12= 2.48D-13 1.61D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16
 Solved reduced A of dimension    59 with     9 vectors.
 Isotropic polarizability for W=    0.000000       15.61 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) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU)
                 (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.21487 -19.21485 -10.36872  -1.17610  -1.13662
 Alpha  occ. eigenvalues --   -0.57602  -0.53435  -0.52904  -0.52904  -0.38545
 Alpha  occ. eigenvalues --   -0.38545
 Alpha virt. eigenvalues --   -0.01915   0.01864   0.01864   0.05184   0.05386
 Alpha virt. eigenvalues --    0.05386   0.13492   0.17602   0.18613   0.18613
 Alpha virt. eigenvalues --    0.23590   0.25578   0.25578   0.27854   0.32714
 Alpha virt. eigenvalues --    0.53598   0.53598   0.57029   0.57029   0.66474
 Alpha virt. eigenvalues --    0.70155   0.84801   0.92651   0.92651   0.95325
 Alpha virt. eigenvalues --    0.99683   0.99683   1.09192   1.09192   1.12350
 Alpha virt. eigenvalues --    1.27914   1.39875   1.39875   1.64690   1.64690
 Alpha virt. eigenvalues --    1.82992   1.89111   1.89111   2.01205   2.35504
 Alpha virt. eigenvalues --    2.35504   2.52830   2.63767   2.72732   2.72732
 Alpha virt. eigenvalues --    3.11194   3.11194   3.35412   3.35412   3.36897
 Alpha virt. eigenvalues --    3.87110   4.93951   4.93951   5.02404   5.02404
 Alpha virt. eigenvalues --    5.73773   5.91959   6.62041   6.62041   6.73007
 Alpha virt. eigenvalues --    6.73007   6.89418   6.89418   7.15163   7.22782
 Alpha virt. eigenvalues --    7.22782   7.39607  24.20153  49.91789  49.93580
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.643691   0.462256   0.462256
     2  O    0.462256   7.905403  -0.151760
     3  O    0.462256  -0.151760   7.905403
 Mulliken charges:
               1
     1  C    0.431797
     2  O   -0.215898
     3  O   -0.215898
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.431797
     2  O   -0.215898
     3  O   -0.215898
 APT charges:
               1
     1  C    1.161915
     2  O   -0.580957
     3  O   -0.580957
 Sum of APT charges =  -0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.161915
     2  O   -0.580957
     3  O   -0.580957
 Electronic spatial extent (au):  <R**2>=            113.4379
 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=            -14.9160   YY=            -14.9160   ZZ=            -19.2893
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.4578   YY=              1.4578   ZZ=             -2.9155
   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=            -12.1701 YYYY=            -12.1701 ZZZZ=           -103.3353 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -4.0567 XXZZ=            -19.0783 YYZZ=            -19.0783
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 5.837911923623D+01 E-N=-5.609079269772D+02  KE= 1.880638496555D+02
 Symmetry AG   KE= 1.013607749197D+02
 Symmetry B1G  KE= 2.126180288232D-33
 Symmetry B2G  KE= 4.943157091583D+00
 Symmetry B3G  KE= 4.943157091583D+00
 Symmetry AU   KE= 2.662972328101D-34
 Symmetry B1U  KE= 6.945213751869D+01
 Symmetry B2U  KE= 3.682311516950D+00
 Symmetry B3U  KE= 3.682311516950D+00
  Exact polarizability:      10.576       0.000      10.576      -0.000       0.000      25.680
 Approx polarizability:      13.721      -0.000      13.721      -0.000      -0.000      46.984
 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 ---  -12.7117  -12.7117   -0.0017   -0.0014   -0.0011  675.3747
 Low frequencies ---  675.3747 1364.8067 2401.1880
 Diagonal vibrational polarizability:
        1.7195659       1.7195659       3.1662041
 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 --    675.3747               675.3747              1364.8067
 Red. masses --     12.8774                12.8774                15.9949
 Frc consts  --      3.4607                 3.4607                17.5539
 IR Inten    --     29.1458                29.1458                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.88   0.00  -0.00    -0.00   0.88  -0.00     0.00  -0.00  -0.00
     2   8    -0.33  -0.00  -0.00     0.00  -0.33   0.00    -0.00   0.00   0.71
     3   8    -0.33  -0.00   0.00     0.00  -0.33  -0.00    -0.00   0.00  -0.71
                      4
                     SGU
 Frequencies --   2401.1880
 Red. masses --     12.8774
 Frc consts  --     43.7451
 IR Inten    --    678.3567
  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 --            0.000000        153.785994        153.785994
           X                  -0.000000          1.000000         -0.000000
           Y                   0.000000          0.000000          1.000000
           Z                   1.000000          0.000000         -0.000000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      0.56321
 Rotational constant (GHZ):          11.735407
 Zero-point vibrational energy      30604.9 (Joules/Mol)
                                    7.31475 (Kcal/Mol)
 Vibrational temperatures:    971.71   971.71  1963.65  3454.77
          (Kelvin)
 
 Zero-point correction=                           0.011657 (Hartree/Particle)
 Thermal correction to Energy=                    0.014272
 Thermal correction to Enthalpy=                  0.015216
 Thermal correction to Gibbs Free Energy=        -0.009033
 Sum of electronic and zero-point Energies=           -188.638983
 Sum of electronic and thermal Energies=              -188.636368
 Sum of electronic and thermal Enthalpies=            -188.635424
 Sum of electronic and thermal Free Energies=         -188.659673
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    8.956              6.844             51.037
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             37.270
 Rotational               0.592              1.987             13.073
 Vibrational              7.475              1.876              0.694
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.142922D+05          4.155099          9.567468
 Total V=0       0.328738D+10          9.516850         21.913357
 Vib (Bot)       0.470850D-05         -5.327118        -12.266141
 Vib (V=0)       0.108301D+01          0.034634          0.079747
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.114679D+08          7.059482         16.255059
 Rotational      0.264688D+03          2.422734          5.578551
 ***** 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    0.000218176
      3        8          -0.000000000   -0.000000000   -0.000218176
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000218176 RMS     0.000102849
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000218176 RMS     0.000154274
 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           1.03977
           R2           0.08773   1.03977
           A1          -0.00000   0.00000   0.18128
           A2           0.00000  -0.00000  -0.00000   0.18128
 ITU=  0
     Eigenvalues ---    0.18128   0.18128   0.95204   1.12750
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00013683 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.16D-14 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.19256   0.00022   0.00000   0.00019   0.00019   2.19276
    R2        2.19256   0.00022   0.00000   0.00019   0.00019   2.19276
    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            0.000218     0.000450     YES
 RMS     Force            0.000154     0.000300     YES
 Maximum Displacement     0.000194     0.001800     YES
 RMS     Displacement     0.000137     0.001200     YES
 Predicted change in Energy=-4.221803D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1603         -DE/DX =    0.0002              !
 ! R2    R(1,3)                  1.1603         -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

 Dipole is zero, so no output in dipole orientation.

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

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

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.156110D+02      0.231331D+01      0.257390D+01
   aniso      0.151036D+02      0.223812D+01      0.249025D+01
   xx         0.105765D+02      0.156727D+01      0.174382D+01
   yx         0.000000D+00      0.000000D+00      0.000000D+00
   yy         0.105765D+02      0.156727D+01      0.174382D+01
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.256800D+02      0.380539D+01      0.423407D+01

 ----------------------------------------------------------------------
 Unable to Open any file for archive entry.
 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C1O2\ESSELMAN\18-Jan-20
 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2
 d,p) Freq\\CO2 carbon dioxide\\0,1\C,0.,0.,0.\O,0.,0.,1.1602553085\O,0
 .,0.,-1.1602553085\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-188.65063
 96\RMSD=1.465e-09\RMSF=1.028e-04\ZeroPoint=0.0116568\Thermal=0.0142719
 \ETot=-188.6363678\HTot=-188.6354236\GTot=-188.6596731\Dipole=0.,0.,0.
 \DipoleDeriv=0.5107783,0.,0.,0.,0.5107783,0.,0.,0.,2.4641882,-0.255389
 2,0.,0.,0.,-0.2553892,0.,0.,0.,-1.2320941,-0.2553892,0.,0.,0.,-0.25538
 92,0.,0.,0.,-1.2320941\Polar=10.576452,0.,10.576452,0.,0.,25.6800394\Q
 uadrupole=1.0838198,1.0838198,-2.1676395,0.,0.,0.\PG=D*H [O(C1),C*(O1.
 O1)]\NImag=0\\0.15063361,0.,0.15063361,0.,0.,1.90407764,-0.07531681,0.
 ,0.,0.03760950,0.,-0.07531681,0.,0.,0.03760950,0.,0.,-0.95203882,0.,0.
 ,1.03976828,-0.07531681,0.,0.,0.03770731,0.,0.,0.03760950,0.,-0.075316
 81,0.,0.,0.03770731,0.,0.,0.03760950,0.,0.,-0.95203882,0.,0.,-0.087729
 46,0.,0.,1.03976828\\0.,0.,0.,0.,0.,-0.00021818,0.,0.,0.00021818\\\@
 The archive entry for this job was punched.


 Cherishing children is the mark of a civilized society.
 -- Joan Ganz Cooney
 Job cpu time:       0 days  0 hours  0 minutes 14.2 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 17.3 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 16 at Sat Jan 18 14:05:51 2025.