View source for SJL1218 CO OPT POP.LOG

 Default is to use a total of   8 processors:
                                8 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=     10460.
  
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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:  EM64W-G09RevD.01 13-Apr-2013
                14-Mar-2019 
 ******************************************
 %chk=H:\justin\1styearlab\sjl1218_co_opt_pop.chk
 Default route:  MaxDisk=10GB
 ----------------------------------------------------------------------
 # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 
 pop=(full,nbo)
 ----------------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=3,28=1,40=1/1,7;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 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=4/3(-5);
 2/9=110/2;
 6/7=3,19=2,28=1,40=1/1,7;
 99/9=1/99;
 ---------------
 co optimisation
 ---------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C                    -4.52517   1.58212   0.03853 
 O                    -3.40664   1.63743   0.02316 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.12           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       -4.525172    1.582120    0.038532
      2          8           0       -3.406644    1.637430    0.023164
 ---------------------------------------------------------------------
 Stoichiometry    CO
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.640000
      2          8           0        0.000000    0.000000    0.480000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     58.7620756     58.7620756
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    16 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    16 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        22.6790232870 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  1.52D-02  NBF=    16     2     6     6
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    16     2     6     6
 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 The electronic state of the initial guess is 1-SG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=994383.
 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(RB3LYP) =  -113.308694440     A.U. after   10 cycles
            NFock= 10  Conv=0.88D-08     -V/T= 2.0079

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -19.25754 -10.29866  -1.16809  -0.57006  -0.47355
 Alpha  occ. eigenvalues --   -0.47355  -0.36963
 Alpha virt. eigenvalues --   -0.01457  -0.01457   0.26426   0.51120   0.51120
 Alpha virt. eigenvalues --    0.57610   0.76863   0.80942   0.91686   0.91686
 Alpha virt. eigenvalues --    1.37926   1.47302   1.47302   1.55435   1.55435
 Alpha virt. eigenvalues --    1.95245   1.95245   2.43379   2.61833   2.61833
 Alpha virt. eigenvalues --    2.97913   3.69124   3.90590
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -19.25754 -10.29866  -1.16809  -0.57006  -0.47355
   1 1   C  1S          0.00005   0.99279  -0.11827   0.13267   0.00000
   2        2S          0.00018   0.04902   0.22655  -0.29223   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.31766
   5        2PZ        -0.00055   0.00433   0.22173  -0.11355   0.00000
   6        3S         -0.00379  -0.00189   0.04917  -0.21605   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.12384
   9        3PZ        -0.00230   0.00103  -0.01549   0.01453   0.00000
  10        4XX         0.00010  -0.01035  -0.02321   0.01265   0.00000
  11        4YY         0.00010  -0.01035  -0.02321   0.01265   0.00000
  12        4ZZ        -0.00114  -0.00794   0.03025   0.00643   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.04017
  16 2   O  1S          0.99275  -0.00045  -0.20183  -0.11643   0.00000
  17        2S          0.02600   0.00036   0.44367   0.26106   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.56456
  20        2PZ        -0.00140   0.00029  -0.18242   0.49783   0.00000
  21        3S          0.01386  -0.00475   0.35143   0.45199   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.33631
  24        3PZ        -0.00178   0.00382  -0.03813   0.23408   0.00000
  25        4XX        -0.00818   0.00035  -0.00629   0.00266   0.00000
  26        4YY        -0.00818   0.00035  -0.00629   0.00266   0.00000
  27        4ZZ        -0.00728  -0.00102   0.01175  -0.03657   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.03390
                           6         7         8         9        10
                           O         O         V         V         V
     Eigenvalues --    -0.47355  -0.36963  -0.01457  -0.01457   0.26426
   1 1   C  1S          0.00000  -0.14715   0.00000   0.00000   0.02879
   2        2S          0.00000   0.27513   0.00000   0.00000   0.08002
   3        2PX         0.31766   0.00000   0.54890   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.54890   0.00000
   5        2PZ         0.00000  -0.44423   0.00000   0.00000  -0.15273
   6        3S          0.00000   0.62687   0.00000   0.00000  -2.12611
   7        3PX         0.12384   0.00000   0.61403   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.61403   0.00000
   9        3PZ         0.00000  -0.13869   0.00000   0.00000  -1.95192
  10        4XX         0.00000   0.00579   0.00000   0.00000   0.00346
  11        4YY         0.00000   0.00579   0.00000   0.00000   0.00346
  12        4ZZ         0.00000  -0.04416   0.00000   0.00000   0.00712
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.04017   0.00000  -0.01040   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.01040   0.00000
  16 2   O  1S          0.00000   0.01313   0.00000   0.00000  -0.10956
  17        2S          0.00000  -0.04277   0.00000   0.00000   0.13851
  18        2PX         0.56456   0.00000  -0.41064   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000  -0.41064   0.00000
  20        2PZ         0.00000   0.27350   0.00000   0.00000  -0.09852
  21        3S          0.00000  -0.01088   0.00000   0.00000   2.34702
  22        3PX         0.33631   0.00000  -0.44436   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000  -0.44436   0.00000
  24        3PZ         0.00000   0.14124   0.00000   0.00000  -0.87271
  25        4XX         0.00000   0.00122   0.00000   0.00000  -0.06443
  26        4YY         0.00000   0.00122   0.00000   0.00000  -0.06443
  27        4ZZ         0.00000  -0.00594   0.00000   0.00000   0.02027
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ        -0.03390   0.00000  -0.01035   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.01035   0.00000
                          11        12        13        14        15
                           V         V         V         V         V
     Eigenvalues --     0.51120   0.51120   0.57610   0.76863   0.80942
   1 1   C  1S          0.00000   0.00000   0.05450  -0.01591  -0.08652
   2        2S          0.00000   0.00000  -1.06789   1.08443   0.02164
   3        2PX        -0.99611   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.99611   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.66342   0.76051   0.48666
   6        3S          0.00000   0.00000   1.56272  -0.35668  -0.09269
   7        3PX         1.14670   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   1.14670   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -0.47603  -0.34819  -0.26676
  10        4XX         0.00000   0.00000  -0.09751   0.06109   0.11336
  11        4YY         0.00000   0.00000  -0.09751   0.06109   0.11336
  12        4ZZ         0.00000   0.00000  -0.05998   0.03105  -0.30796
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ        -0.02691   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000  -0.02691   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000   0.01023   0.04851   0.04531
  17        2S          0.00000   0.00000  -0.12457  -0.41611   0.27732
  18        2PX        -0.07141   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000  -0.07141   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -0.13344  -0.07899   0.80086
  21        3S          0.00000   0.00000  -0.11872   0.20702  -0.59666
  22        3PX        -0.05112   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000  -0.05112   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.37015   1.14689  -0.70057
  25        4XX         0.00000   0.00000  -0.02486  -0.16833   0.08503
  26        4YY         0.00000   0.00000  -0.02486  -0.16833   0.08503
  27        4ZZ         0.00000   0.00000  -0.06861   0.03703   0.38285
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.08492   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.08492   0.00000   0.00000   0.00000
                          16        17        18        19        20
                           V         V         V         V         V
     Eigenvalues --     0.91686   0.91686   1.37926   1.47302   1.47302
   1 1   C  1S          0.00000   0.00000  -0.04977   0.00000   0.00000
   2        2S          0.00000   0.00000  -0.15422   0.00000   0.00000
   3        2PX         0.00000   0.12001   0.00000   0.00000   0.00000
   4        2PY         0.12001   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -0.13576   0.00000   0.00000
   6        3S          0.00000   0.00000  -3.15191   0.00000   0.00000
   7        3PX         0.00000  -0.61824   0.00000   0.00000   0.00000
   8        3PY        -0.61824   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.98557   0.00000   0.00000
  10        4XX         0.00000   0.00000   0.11848   0.00000   0.60000
  11        4YY         0.00000   0.00000   0.11848   0.00000  -0.60000
  12        4ZZ         0.00000   0.00000  -0.19953   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.69282   0.00000
  14        4XZ         0.00000  -0.06867   0.00000   0.00000   0.00000
  15        4YZ        -0.06867   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000  -0.09495   0.00000   0.00000
  17        2S          0.00000   0.00000  -1.81895   0.00000   0.00000
  18        2PX         0.00000  -0.92301   0.00000   0.00000   0.00000
  19        2PY        -0.92301   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.22784   0.00000   0.00000
  21        3S          0.00000   0.00000   5.82430   0.00000   0.00000
  22        3PX         0.00000   1.32655   0.00000   0.00000   0.00000
  23        3PY         1.32655   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.82945   0.00000   0.00000
  25        4XX         0.00000   0.00000  -0.35789   0.00000   0.53246
  26        4YY         0.00000   0.00000  -0.35789   0.00000  -0.53246
  27        4ZZ         0.00000   0.00000  -0.56727   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.61483   0.00000
  29        4XZ         0.00000   0.02398   0.00000   0.00000   0.00000
  30        4YZ         0.02398   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                           V         V         V         V         V
     Eigenvalues --     1.55435   1.55435   1.95245   1.95245   2.43379
   1 1   C  1S          0.00000   0.00000   0.00000   0.00000  -0.12310
   2        2S          0.00000   0.00000   0.00000   0.00000   0.07974
   3        2PX        -0.28533   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.28533   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.15153
   6        3S          0.00000   0.00000   0.00000   0.00000   0.07977
   7        3PX         0.13777   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.13777   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.17710
  10        4XX         0.00000   0.00000   0.00000  -0.64142  -0.71981
  11        4YY         0.00000   0.00000   0.00000   0.64142  -0.71981
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.98772
  13        4XY         0.00000   0.00000  -0.74065   0.00000   0.00000
  14        4XZ         0.62693   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.62693   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000   0.00000   0.00000  -0.03011
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.82186
  18        2PX        -0.19248   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000  -0.19248   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.72745
  21        3S          0.00000   0.00000   0.00000   0.00000   0.71895
  22        3PX        -0.04770   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000  -0.04770   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.56855
  25        4XX         0.00000   0.00000   0.00000   0.69851  -0.28859
  26        4YY         0.00000   0.00000   0.00000  -0.69851  -0.28859
  27        4ZZ         0.00000   0.00000   0.00000   0.00000   0.07090
  28        4XY         0.00000   0.00000   0.80657   0.00000   0.00000
  29        4XZ        -0.57738   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000  -0.57738   0.00000   0.00000   0.00000
                          26        27        28        29        30
                           V         V         V         V         V
     Eigenvalues --     2.61833   2.61833   2.97913   3.69124   3.90590
   1 1   C  1S          0.00000   0.00000  -0.13786  -0.02129  -0.45331
   2        2S          0.00000   0.00000  -1.81767  -0.16949   3.00524
   3        2PX         0.00000   0.37861   0.00000   0.00000   0.00000
   4        2PY         0.37861   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.60067   0.05750  -0.39079
   6        3S          0.00000   0.00000  -1.42028  -2.16446   0.44541
   7        3PX         0.00000   0.31626   0.00000   0.00000   0.00000
   8        3PY         0.31626   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -0.77344  -1.26662  -0.16352
  10        4XX         0.00000   0.00000   0.31897   0.04027  -1.65439
  11        4YY         0.00000   0.00000   0.31897   0.04027  -1.65439
  12        4ZZ         0.00000   0.00000  -0.74854   0.09362  -2.13439
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   1.08836   0.00000   0.00000   0.00000
  15        4YZ         1.08836   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000  -0.03143  -0.53610   0.00381
  17        2S          0.00000   0.00000  -0.48505  -0.24919   0.20968
  18        2PX         0.00000  -0.08630   0.00000   0.00000   0.00000
  19        2PY        -0.08630   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -0.54141   0.26288  -0.33449
  21        3S          0.00000   0.00000   3.05621   5.99848   0.37112
  22        3PX         0.00000  -0.56156   0.00000   0.00000   0.00000
  23        3PY        -0.56156   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.90688  -1.23692  -0.37816
  25        4XX         0.00000   0.00000  -0.65381  -1.84324  -0.03207
  26        4YY         0.00000   0.00000  -0.65381  -1.84324  -0.03207
  27        4ZZ         0.00000   0.00000   1.65252  -1.56464   0.20983
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   1.11022   0.00000   0.00000   0.00000
  30        4YZ         1.11022   0.00000   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   C  1S          2.07773
   2        2S         -0.11477   0.42964
   3        2PX         0.00000   0.00000   0.20182
   4        2PY         0.00000   0.00000   0.00000   0.20182
   5        2PZ         0.05675  -0.07718   0.00000   0.00000   0.51884
   6        3S         -0.25721   0.49330   0.00000   0.00000  -0.48609
   7        3PX         0.00000   0.00000   0.07868   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.07868   0.00000
   9        3PZ         0.05039  -0.09173   0.00000   0.00000   0.11306
  10        4XX        -0.01341  -0.01573   0.00000   0.00000  -0.01840
  11        4YY        -0.01341  -0.01573   0.00000   0.00000  -0.01840
  12        4ZZ        -0.00823  -0.01513   0.00000   0.00000   0.05112
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.02552   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.02552   0.00000
  16 2   O  1S          0.01219  -0.01585   0.00000   0.00000  -0.07583
  17        2S         -0.02238   0.02496   0.00000   0.00000   0.17543
  18        2PX         0.00000   0.00000   0.35868   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.35868   0.00000
  20        2PZ         0.09533  -0.22309   0.00000   0.00000  -0.43694
  21        3S          0.03058  -0.11138   0.00000   0.00000   0.06280
  22        3PX         0.00000   0.00000   0.21367   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21367   0.00000
  24        3PZ         0.03715  -0.07599   0.00000   0.00000  -0.19552
  25        4XX         0.00253  -0.00370   0.00000   0.00000  -0.00447
  26        4YY         0.00253  -0.00370   0.00000   0.00000  -0.00447
  27        4ZZ        -0.01276   0.02333   0.00000   0.00000   0.01880
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.02154   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.02154   0.00000
                           6         7         8         9        10
   6        3S          0.88416
   7        3PX         0.00000   0.03067
   8        3PY         0.00000   0.00000   0.03067
   9        3PZ        -0.18167   0.00000   0.00000   0.03939
  10        4XX        -0.00044   0.00000   0.00000  -0.00054   0.00168
  11        4YY        -0.00044   0.00000   0.00000  -0.00054   0.00168
  12        4ZZ        -0.05513   0.00000   0.00000   0.01149  -0.00159
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00995   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00995   0.00000   0.00000
  16 2   O  1S          0.03941   0.00000   0.00000  -0.00533   0.00679
  17        2S         -0.12299   0.00000   0.00000   0.00558  -0.01449
  18        2PX         0.00000   0.13983   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.13983   0.00000   0.00000
  20        2PZ         0.10986   0.00000   0.00000  -0.05574   0.02422
  21        3S         -0.17447   0.00000   0.00000   0.00519  -0.00491
  22        3PX         0.00000   0.08329   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.08329   0.00000   0.00000
  24        3PZ         0.07219   0.00000   0.00000  -0.03118   0.00925
  25        4XX        -0.00018   0.00000   0.00000  -0.00003   0.00036
  26        4YY        -0.00018   0.00000   0.00000  -0.00003   0.00036
  27        4ZZ         0.00957   0.00000   0.00000   0.00025  -0.00152
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.00840   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000  -0.00840   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00168
  12        4ZZ        -0.00159   0.00594
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00323
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00323
  16 2   O  1S          0.00679  -0.01713   0.00000   0.00000   0.00000
  17        2S         -0.01449   0.03391   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.04536   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.04536
  20        2PZ         0.02422  -0.02879   0.00000   0.00000   0.00000
  21        3S         -0.00491   0.02808   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.02702   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.02702
  24        3PZ         0.00925  -0.01183   0.00000   0.00000   0.00000
  25        4XX         0.00036  -0.00044   0.00000   0.00000   0.00000
  26        4YY         0.00036  -0.00044   0.00000   0.00000   0.00000
  27        4ZZ        -0.00152   0.00080   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00272   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00272
                          16        17        18        19        20
  16 2   O  1S          2.08004
  17        2S         -0.18939   0.53501
  18        2PX         0.00000   0.00000   0.63745
  19        2PY         0.00000   0.00000   0.00000   0.63745
  20        2PZ        -0.03788   0.07459   0.00000   0.00000   0.71183
  21        3S         -0.21986   0.54948   0.00000   0.00000   0.31583
  22        3PX         0.00000   0.00000   0.37973   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.37973   0.00000
  24        3PZ        -0.03895   0.07621   0.00000   0.00000   0.32424
  25        4XX        -0.01430  -0.00472   0.00000   0.00000   0.00564
  26        4YY        -0.01430  -0.00472   0.00000   0.00000   0.00564
  27        4ZZ        -0.01085  -0.00854   0.00000   0.00000  -0.04393
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.03827   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.03827   0.00000
                          21        22        23        24        25
  21        3S          0.65627
  22        3PX         0.00000   0.22621
  23        3PY         0.00000   0.00000   0.22621
  24        3PZ         0.18165   0.00000   0.00000   0.15243
  25        4XX        -0.00227   0.00000   0.00000   0.00210   0.00023
  26        4YY        -0.00227   0.00000   0.00000   0.00210   0.00023
  27        4ZZ        -0.02486   0.00000   0.00000  -0.01968  -0.00024
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.02280   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000  -0.02280   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00023
  27        4ZZ        -0.00024   0.00313
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00230
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00230
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   C  1S          2.07773
   2        2S         -0.02514   0.42964
   3        2PX         0.00000   0.00000   0.20182
   4        2PY         0.00000   0.00000   0.00000   0.20182
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.51884
   6        3S         -0.04739   0.40069   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.04483   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.04483   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.06442
  10        4XX        -0.00106  -0.01118   0.00000   0.00000   0.00000
  11        4YY        -0.00106  -0.01118   0.00000   0.00000   0.00000
  12        4ZZ        -0.00065  -0.01075   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000  -0.00049   0.00000   0.00000  -0.00459
  17        2S         -0.00034   0.00555   0.00000   0.00000   0.05904
  18        2PX         0.00000   0.00000   0.04358   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04358   0.00000
  20        2PZ        -0.00324   0.05464   0.00000   0.00000   0.13560
  21        3S          0.00248  -0.04761   0.00000   0.00000   0.02253
  22        3PX         0.00000   0.00000   0.06970   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.06970   0.00000
  24        3PZ        -0.00625   0.04632   0.00000   0.00000   0.04340
  25        4XX         0.00001  -0.00065   0.00000   0.00000  -0.00103
  26        4YY         0.00001  -0.00065   0.00000   0.00000  -0.00103
  27        4ZZ        -0.00182   0.01093   0.00000   0.00000   0.00873
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00672   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00672   0.00000
                           6         7         8         9        10
   6        3S          0.88416
   7        3PX         0.00000   0.03067
   8        3PY         0.00000   0.00000   0.03067
   9        3PZ         0.00000   0.00000   0.00000   0.03939
  10        4XX        -0.00028   0.00000   0.00000   0.00000   0.00168
  11        4YY        -0.00028   0.00000   0.00000   0.00000   0.00056
  12        4ZZ        -0.03473   0.00000   0.00000   0.00000  -0.00053
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00225   0.00000   0.00000  -0.00052   0.00001
  17        2S         -0.03961   0.00000   0.00000   0.00266  -0.00110
  18        2PX         0.00000   0.02440   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.02440   0.00000   0.00000
  20        2PZ        -0.01666   0.00000   0.00000   0.00303  -0.00234
  21        3S         -0.10517   0.00000   0.00000   0.00335  -0.00139
  22        3PX         0.00000   0.04885   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.04885   0.00000   0.00000
  24        3PZ        -0.03681   0.00000   0.00000  -0.00128  -0.00430
  25        4XX        -0.00006   0.00000   0.00000  -0.00001   0.00006
  26        4YY        -0.00006   0.00000   0.00000  -0.00001   0.00002
  27        4ZZ         0.00408   0.00000   0.00000   0.00010  -0.00039
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00149   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00149   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00168
  12        4ZZ        -0.00053   0.00594
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00323
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00323
  16 2   O  1S          0.00001  -0.00157   0.00000   0.00000   0.00000
  17        2S         -0.00110   0.01454   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01063   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01063
  20        2PZ        -0.00234   0.01156   0.00000   0.00000   0.00000
  21        3S         -0.00139   0.01280   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00735   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00735
  24        3PZ        -0.00430   0.00515   0.00000   0.00000   0.00000
  25        4XX         0.00002  -0.00011   0.00000   0.00000   0.00000
  26        4YY         0.00006  -0.00011   0.00000   0.00000   0.00000
  27        4ZZ        -0.00039   0.00038   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00117   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00117
                          16        17        18        19        20
  16 2   O  1S          2.08004
  17        2S         -0.04426   0.53501
  18        2PX         0.00000   0.00000   0.63745
  19        2PY         0.00000   0.00000   0.00000   0.63745
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.71183
  21        3S         -0.03678   0.41961   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.19044   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.19044   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.16261
  25        4XX        -0.00048  -0.00258   0.00000   0.00000   0.00000
  26        4YY        -0.00048  -0.00258   0.00000   0.00000   0.00000
  27        4ZZ        -0.00036  -0.00467   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21        3S          0.65627
  22        3PX         0.00000   0.22621
  23        3PY         0.00000   0.00000   0.22621
  24        3PZ         0.00000   0.00000   0.00000   0.15243
  25        4XX        -0.00159   0.00000   0.00000   0.00000   0.00023
  26        4YY        -0.00159   0.00000   0.00000   0.00000   0.00008
  27        4ZZ        -0.01738   0.00000   0.00000   0.00000  -0.00008
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00023
  27        4ZZ        -0.00008   0.00313
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00230
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00230
     Gross orbital populations:
                           1
   1 1   C  1S          1.99327
   2        2S          0.84013
   3        2PX         0.36665
   4        2PY         0.36665
   5        2PZ         0.84590
   6        3S          1.01013
   7        3PX         0.15023
   8        3PY         0.15023
   9        3PZ         0.11113
  10        4XX        -0.02024
  11        4YY        -0.02024
  12        4ZZ         0.00139
  13        4XY         0.00000
  14        4XZ         0.02238
  15        4YZ         0.02238
  16 2   O  1S          1.99277
  17        2S          0.94016
  18        2PX         0.90651
  19        2PY         0.90651
  20        2PZ         1.05468
  21        3S          0.90414
  22        3PX         0.54255
  23        3PY         0.54255
  24        3PZ         0.35697
  25        4XX        -0.00620
  26        4YY        -0.00620
  27        4ZZ         0.00219
  28        4XY         0.00000
  29        4XZ         0.01168
  30        4YZ         0.01168
          Condensed to atoms (all electrons):
               1          2
     1  C    5.251623   0.588370
     2  O    0.588370   7.571638
 Mulliken charges:
               1
     1  C    0.160007
     2  O   -0.160007
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.160007
     2  O   -0.160007
 Electronic spatial extent (au):  <R**2>=             38.8351
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.1194  Tot=              0.1194
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.8265   YY=             -9.8265   ZZ=            -11.9241
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.6992   YY=              0.6992   ZZ=             -1.3984
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              5.7028  XYY=              0.0000
  XXY=              0.0000  XXZ=              1.0746  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              1.0746  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -7.7694 YYYY=             -7.7694 ZZZZ=            -33.6296 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.5898 XXZZ=             -6.3784 YYZZ=             -6.3784
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.267902328696D+01 E-N=-3.110883595750D+02  KE= 1.124174498955D+02
 Symmetry A1   KE= 1.042793937152D+02
 Symmetry A2   KE= 1.709473795980D-33
 Symmetry B1   KE= 4.069028090172D+00
 Symmetry B2   KE= 4.069028090172D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -19.257540         29.027058
   2         O               -10.298661         15.882546
   3         O                -1.168089          2.914723
   4         O                -0.570061          2.680189
   5         O                -0.473552          2.034514
   6         O                -0.473552          2.034514
   7         O                -0.369632          1.635181
   8         V                -0.014566          1.823719
   9         V                -0.014566          1.823719
  10         V                 0.264258          1.143373
  11         V                 0.511199          1.936344
  12         V                 0.511199          1.936344
  13         V                 0.576103          1.937132
  14         V                 0.768629          2.475204
  15         V                 0.809417          3.716355
  16         V                 0.916855          3.365006
  17         V                 0.916855          3.365006
  18         V                 1.379263          2.596440
  19         V                 1.473016          2.596476
  20         V                 1.473016          2.596476
  21         V                 1.554354          2.936761
  22         V                 1.554354          2.936761
  23         V                 1.952450          3.085425
  24         V                 1.952450          3.085425
  25         V                 2.433795          4.827921
  26         V                 2.618327          3.910807
  27         V                 2.618327          3.910807
  28         V                 2.979133          5.445265
  29         V                 3.691241         10.386573
  30         V                 3.905903          9.743655
 Total kinetic energy from orbitals= 1.124174498955D+02
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: co optimisation                                                 

 Storage needed:      2904 in NPA,      3709 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    C    1  S      Cor( 1S)     1.99980     -10.15601
     2    C    1  S      Val( 2S)     1.65655      -0.44559
     3    C    1  S      Ryd( 3S)     0.01992       0.78234
     4    C    1  S      Ryd( 4S)     0.00006       3.77006
     5    C    1  px     Val( 2p)     0.46529      -0.08955
     6    C    1  px     Ryd( 3p)     0.00001       0.50552
     7    C    1  py     Val( 2p)     0.46529      -0.08955
     8    C    1  py     Ryd( 3p)     0.00001       0.50552
     9    C    1  pz     Val( 2p)     0.87554       0.09731
    10    C    1  pz     Ryd( 3p)     0.01172       0.58017
    11    C    1  dxy    Ryd( 3d)     0.00000       1.72871
    12    C    1  dxz    Ryd( 3d)     0.00204       2.34509
    13    C    1  dyz    Ryd( 3d)     0.00204       2.34509
    14    C    1  dx2y2  Ryd( 3d)     0.00000       1.72871
    15    C    1  dz2    Ryd( 3d)     0.00201       2.52111

    16    O    2  S      Cor( 1S)     1.99982     -18.98629
    17    O    2  S      Val( 2S)     1.72886      -1.01740
    18    O    2  S      Ryd( 3S)     0.00547       1.78130
    19    O    2  S      Ryd( 4S)     0.00013       3.11387
    20    O    2  px     Val( 2p)     1.52585      -0.35160
    21    O    2  px     Ryd( 3p)     0.00003       0.91056
    22    O    2  py     Val( 2p)     1.52585      -0.35160
    23    O    2  py     Ryd( 3p)     0.00003       0.91056
    24    O    2  pz     Val( 2p)     1.68433      -0.42819
    25    O    2  pz     Ryd( 3p)     0.00117       1.07902
    26    O    2  dxy    Ryd( 3d)     0.00000       1.69675
    27    O    2  dxz    Ryd( 3d)     0.00679       1.79260
    28    O    2  dyz    Ryd( 3d)     0.00679       1.79260
    29    O    2  dx2y2  Ryd( 3d)     0.00000       1.69675
    30    O    2  dz2    Ryd( 3d)     0.01462       2.45206


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.49972      1.99980     3.46268    0.03780     5.50028
      O    2   -0.49972      1.99982     6.46488    0.03502     8.49972
 =======================================================================
   * Total *    0.00000      3.99962     9.92756    0.07281    14.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       3.99962 ( 99.9906% of   4)
   Valence                    9.92756 ( 99.2756% of  10)
   Natural Minimal Basis     13.92719 ( 99.4799% of  14)
   Natural Rydberg Basis      0.07281 (  0.5201% of  14)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 1.66)2p( 1.81)3S( 0.02)3p( 0.01)3d( 0.01)
      O    2      [core]2S( 1.73)2p( 4.74)3S( 0.01)3d( 0.03)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    13.99023   0.00977      2   3   0   2     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      3.99962 ( 99.991% of   4)
   Valence Lewis             9.99061 ( 99.906% of  10)
  ==================       ============================
   Total Lewis              13.99023 ( 99.930% of  14)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  14)
   Rydberg non-Lewis         0.00976 (  0.070% of  14)
  ==================       ============================
   Total non-Lewis           0.00977 (  0.070% of  14)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) C   1 - O   2  
                ( 27.99%)   0.5291* C   1 s( 25.36%)p 2.93( 74.37%)d 0.01(  0.27%)
                                            0.0000  0.4743 -0.1692  0.0035  0.0000
                                            0.0000  0.0000  0.0000  0.8582 -0.0848
                                            0.0000  0.0000  0.0000  0.0000  0.0516
                ( 72.01%)   0.8486* O   2 s( 47.31%)p 1.10( 51.88%)d 0.02(  0.80%)
                                            0.0000  0.6863 -0.0452 -0.0025  0.0000
                                            0.0000  0.0000  0.0000 -0.7200  0.0197
                                            0.0000  0.0000  0.0000  0.0000  0.0897
     2. (2.00000) BD ( 2) C   1 - O   2  
                ( 23.37%)   0.4834* C   1 s(  0.00%)p 1.00( 99.56%)d 0.00(  0.44%)
                                            0.0000  0.0000  0.0000  0.0000  0.9978
                                            0.0042  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0660  0.0000  0.0000  0.0000
                ( 76.63%)   0.8754* O   2 s(  0.00%)p 1.00( 99.56%)d 0.00(  0.44%)
                                            0.0000  0.0000  0.0000  0.0000  0.9978
                                            0.0044  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0665  0.0000  0.0000  0.0000
     3. (2.00000) BD ( 3) C   1 - O   2  
                ( 23.37%)   0.4834* C   1 s(  0.00%)p 1.00( 99.56%)d 0.00(  0.44%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9978  0.0042  0.0000  0.0000
                                            0.0000  0.0000  0.0660  0.0000  0.0000
                ( 76.63%)   0.8754* O   2 s(  0.00%)p 1.00( 99.56%)d 0.00(  0.44%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9978  0.0044  0.0000  0.0000
                                            0.0000  0.0000 -0.0665  0.0000  0.0000
     4. (1.99980) CR ( 1) C   1           s(100.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99982) CR ( 1) O   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     6. (1.99819) LP ( 1) C   1           s( 76.66%)p 0.30( 23.31%)d 0.00(  0.03%)
                                           -0.0001  0.8752  0.0255 -0.0006  0.0000
                                            0.0000  0.0000  0.0000 -0.4814 -0.0374
                                            0.0000  0.0000  0.0000  0.0000 -0.0159
     7. (1.99242) LP ( 1) O   2           s( 52.82%)p 0.89( 47.06%)d 0.00(  0.12%)
                                           -0.0003  0.7261  0.0308  0.0017  0.0000
                                            0.0000  0.0000  0.0000  0.6860  0.0051
                                            0.0000  0.0000  0.0000  0.0000 -0.0346
     8. (0.00774) RY*( 1) C   1           s( 34.86%)p 1.87( 65.14%)d 0.00(  0.00%)
                                            0.0000  0.0942  0.5772  0.0812  0.0000
                                            0.0000  0.0000  0.0000  0.1401  0.7948
                                            0.0000  0.0000  0.0000  0.0000 -0.0033
     9. (0.00002) RY*( 2) C   1           s( 63.16%)p 0.58( 36.84%)d 0.00(  0.00%)
    10. (0.00002) RY*( 3) C   1           s(  0.77%)p 0.38(  0.29%)d99.99( 98.94%)
    11. (0.00000) RY*( 4) C   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    12. (0.00000) RY*( 5) C   1           s( 99.19%)p 0.00(  0.05%)d 0.01(  0.76%)
    13. (0.00000) RY*( 6) C   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    14. (0.00000) RY*( 7) C   1           s(  0.00%)p 1.00(  0.44%)d99.99( 99.56%)
    15. (0.00000) RY*( 8) C   1           s(  0.00%)p 1.00(  0.44%)d99.99( 99.56%)
    16. (0.00000) RY*( 9) C   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    17. (0.00000) RY*(10) C   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    18. (0.00193) RY*( 1) O   2           s( 37.54%)p 0.77( 28.78%)d 0.90( 33.68%)
                                            0.0000  0.0354  0.5673 -0.2288  0.0000
                                            0.0000  0.0000  0.0000 -0.0878 -0.5293
                                            0.0000  0.0000  0.0000  0.0000 -0.5803
    19. (0.00004) RY*( 2) O   2           s( 66.61%)p 0.39( 25.83%)d 0.11(  7.57%)
    20. (0.00000) RY*( 3) O   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    21. (0.00000) RY*( 4) O   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    22. (0.00000) RY*( 5) O   2           s( 93.08%)p 0.05(  4.88%)d 0.02(  2.05%)
    23. (0.00000) RY*( 6) O   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7) O   2           s(  0.00%)p 1.00(  0.44%)d99.99( 99.56%)
    25. (0.00000) RY*( 8) O   2           s(  0.00%)p 1.00(  0.44%)d99.99( 99.56%)
    26. (0.00000) RY*( 9) O   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00001) RY*(10) O   2           s(  2.65%)p15.70( 41.57%)d21.07( 55.79%)
    28. (0.00000) BD*( 1) C   1 - O   2  
                ( 72.01%)   0.8486* C   1 s( 25.36%)p 2.93( 74.37%)d 0.01(  0.27%)
                ( 27.99%)  -0.5291* O   2 s( 47.31%)p 1.10( 51.88%)d 0.02(  0.80%)
    29. (0.00000) BD*( 2) C   1 - O   2  
                ( 76.63%)   0.8754* C   1 s(  0.00%)p 1.00( 99.56%)d 0.00(  0.44%)
                ( 23.37%)  -0.4834* O   2 s(  0.00%)p 1.00( 99.56%)d 0.00(  0.44%)
    30. (0.00000) BD*( 3) C   1 - O   2  
                ( 76.63%)   0.8754* C   1 s(  0.00%)p 1.00( 99.56%)d 0.00(  0.44%)
                ( 23.37%)  -0.4834* O   2 s(  0.00%)p 1.00( 99.56%)d 0.00(  0.44%)


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     2. BD (   2) C   1 - O   2     0.0    0.0    90.0    0.0  90.0     90.0    0.0  90.0
     3. BD (   3) C   1 - O   2     0.0    0.0    90.0   90.0  90.0     90.0   90.0  90.0
     7. LP (   1) O   2             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) C   1 - O   2        /  8. RY*(   1) C   1                    0.82    1.98    0.036
   4. CR (   1) C   1                / 18. RY*(   1) O   2                    1.27   11.96    0.110
   5. CR (   1) O   2                /  8. RY*(   1) C   1                    4.14   19.71    0.256
   6. LP (   1) C   1                / 18. RY*(   1) O   2                    3.22    2.30    0.077
   7. LP (   1) O   2                /  8. RY*(   1) C   1                    9.21    1.50    0.105


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (CO)
     1. BD (   1) C   1 - O   2          2.00000    -1.24934  8(g)
     2. BD (   2) C   1 - O   2          2.00000    -0.47355   
     3. BD (   3) C   1 - O   2          2.00000    -0.47355   
     4. CR (   1) C   1                  1.99980   -10.15620  18(v)
     5. CR (   1) O   2                  1.99982   -18.98707  8(v)
     6. LP (   1) C   1                  1.99819    -0.48946  18(v)
     7. LP (   1) O   2                  1.99242    -0.76932  8(v)
     8. RY*(   1) C   1                  0.00774     0.72710   
     9. RY*(   2) C   1                  0.00002     0.73061   
    10. RY*(   3) C   1                  0.00002     2.54778   
    11. RY*(   4) C   1                  0.00000     0.50651   
    12. RY*(   5) C   1                  0.00000     3.54493   
    13. RY*(   6) C   1                  0.00000     1.72871   
    14. RY*(   7) C   1                  0.00000     2.33514   
    15. RY*(   8) C   1                  0.00000     2.33514   
    16. RY*(   9) C   1                  0.00000     1.72871   
    17. RY*(  10) C   1                  0.00000     0.50651   
    18. RY*(   1) O   2                  0.00193     1.80659   
    19. RY*(   2) O   2                  0.00004     2.05604   
    20. RY*(   3) O   2                  0.00000     0.91092   
    21. RY*(   4) O   2                  0.00000     0.91092   
    22. RY*(   5) O   2                  0.00000     2.06470   
    23. RY*(   6) O   2                  0.00000     1.69675   
    24. RY*(   7) O   2                  0.00000     1.79438   
    25. RY*(   8) O   2                  0.00000     1.79438   
    26. RY*(   9) O   2                  0.00000     1.69675   
    27. RY*(  10) O   2                  0.00001     2.49359   
    28. BD*(   1) C   1 - O   2          0.00000     0.82382   
    29. BD*(   2) C   1 - O   2          0.00000     0.03922   
    30. BD*(   3) C   1 - O   2          0.00000     0.03922   
       -------------------------------
              Total Lewis   13.99023  ( 99.9302%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00976  (  0.0697%)
       -------------------------------
            Total unit  1   14.00000  (100.0000%)
           Charge unit  1    0.00000
 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          -0.045652761   -0.002257485    0.000627231
      2        8           0.045652761    0.002257485   -0.000627231
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.045652761 RMS     0.026392324

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.045712846 RMS     0.045712846
 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
           R1           1.57997
 ITU=  0
     Eigenvalues ---    1.57997
 RFO step:  Lambda=-1.32148889D-03 EMin= 1.57997387D+00
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.02044138 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.39D-17 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11649   0.04571   0.00000   0.02891   0.02891   2.14540
         Item               Value     Threshold  Converged?
 Maximum Force            0.045713     0.000450     NO 
 RMS     Force            0.045713     0.000300     NO 
 Maximum Displacement     0.014435     0.001800     NO 
 RMS     Displacement     0.020441     0.001200     NO 
 Predicted change in Energy=-6.612966D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.532811    1.581742    0.038637
      2          8           0       -3.399005    1.637808    0.023059
 ---------------------------------------------------------------------
 Stoichiometry    CO
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.648742
      2          8           0        0.000000    0.000000    0.486556
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     57.1891511     57.1891511
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    16 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    16 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        22.3734319933 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  1.58D-02  NBF=    16     2     6     6
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    16     2     6     6
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_co_opt_pop.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  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA)
                 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI)
                 (PI) (PI) (PI) (PI) (PI)
 Keep R1 ints in memory in symmetry-blocked form, NReq=994383.
 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) =  -113.309437286     A.U. after    8 cycles
            NFock=  8  Conv=0.41D-09     -V/T= 2.0086
 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          -0.006366722   -0.000314828    0.000087473
      2        8           0.006366722    0.000314828   -0.000087473
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006366722 RMS     0.003680667

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006375101 RMS     0.006375101
 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= -7.43D-04 DEPred=-6.61D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 2.89D-02 DXNew= 5.0454D-01 8.6725D-02
 Trust test= 1.12D+00 RLast= 2.89D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           1.36077
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.36077
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.36076833D+00
 Quartic linear search produced a step of  0.17266.
 Iteration  1 RMS(Cart)=  0.00352951 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.39D-17 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.14540   0.00638   0.00499   0.00000   0.00499   2.15039
         Item               Value     Threshold  Converged?
 Maximum Force            0.006375     0.000450     NO 
 RMS     Force            0.006375     0.000300     NO 
 Maximum Displacement     0.002492     0.001800     NO 
 RMS     Displacement     0.003530     0.001200     NO 
 Predicted change in Energy=-1.486951D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.534130    1.581677    0.038655
      2          8           0       -3.397686    1.637873    0.023041
 ---------------------------------------------------------------------
 Stoichiometry    CO
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.650251
      2          8           0        0.000000    0.000000    0.487688
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     56.9239653     56.9239653
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    16 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    16 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        22.3214989611 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  1.59D-02  NBF=    16     2     6     6
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    16     2     6     6
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_co_opt_pop.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  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA)
                 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI)
                 (PI) (PI) (PI) (PI) (PI)
 Keep R1 ints in memory in symmetry-blocked form, NReq=994383.
 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) =  -113.309453139     A.U. after    7 cycles
            NFock=  7  Conv=0.27D-08     -V/T= 2.0087
 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           0.000003502    0.000000173   -0.000000048
      2        8          -0.000003502   -0.000000173    0.000000048
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000003502 RMS     0.000002024

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000003506 RMS     0.000003506
 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    2    3
 DE= -1.59D-05 DEPred=-1.49D-05 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 4.99D-03 DXNew= 5.0454D-01 1.4974D-02
 Trust test= 1.07D+00 RLast= 4.99D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           1.27790
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.27790
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.27790017D+00
 Quartic linear search produced a step of -0.00055.
 Iteration  1 RMS(Cart)=  0.00000196 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 6.94D-18 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.15039   0.00000   0.00000   0.00000   0.00000   2.15039
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000001     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-4.809388D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1379         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.534130    1.581677    0.038655
      2          8           0       -3.397686    1.637873    0.023041
 ---------------------------------------------------------------------
 Stoichiometry    CO
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.650251
      2          8           0        0.000000    0.000000    0.487688
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     56.9239653     56.9239653

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -19.25806 -10.30433  -1.15790  -0.57004  -0.46742
 Alpha  occ. eigenvalues --   -0.46742  -0.37145
 Alpha virt. eigenvalues --   -0.02178  -0.02178   0.26241   0.51174   0.51174
 Alpha virt. eigenvalues --    0.57521   0.74923   0.79954   0.91633   0.91633
 Alpha virt. eigenvalues --    1.37166   1.47906   1.47906   1.54042   1.54042
 Alpha virt. eigenvalues --    1.94253   1.94253   2.39579   2.59905   2.59905
 Alpha virt. eigenvalues --    2.94964   3.67315   3.90055
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -19.25806 -10.30433  -1.15790  -0.57004  -0.46742
   1 1   C  1S          0.00005   0.99281  -0.11557   0.13532   0.00000
   2        2S          0.00030   0.04861   0.22354  -0.30072   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.31546
   5        2PZ        -0.00042   0.00411   0.21701  -0.11008   0.00000
   6        3S         -0.00358  -0.00218   0.04930  -0.22835   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.12738
   9        3PZ        -0.00220   0.00091  -0.01533   0.01402   0.00000
  10        4XX         0.00008  -0.01024  -0.02263   0.01276   0.00000
  11        4YY         0.00008  -0.01024  -0.02263   0.01276   0.00000
  12        4ZZ        -0.00105  -0.00795   0.03014   0.00662   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.03942
  16 2   O  1S          0.99277  -0.00039  -0.20165  -0.11653   0.00000
  17        2S          0.02595   0.00034   0.44557   0.26109   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.56457
  20        2PZ        -0.00130   0.00030  -0.17831   0.48997   0.00000
  21        3S          0.01347  -0.00427   0.35914   0.44945   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.33951
  24        3PZ        -0.00165   0.00360  -0.04039   0.23141   0.00000
  25        4XX        -0.00812   0.00035  -0.00603   0.00224   0.00000
  26        4YY        -0.00812   0.00035  -0.00603   0.00224   0.00000
  27        4ZZ        -0.00732  -0.00105   0.01132  -0.03606   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.03369
                           6         7         8         9        10
                           O         O         V         V         V
     Eigenvalues --    -0.46742  -0.37145  -0.02178  -0.02178   0.26241
   1 1   C  1S          0.00000  -0.14607   0.00000   0.00000   0.03369
   2        2S          0.00000   0.27414   0.00000   0.00000   0.07764
   3        2PX         0.31546   0.00000   0.55243   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.55243   0.00000
   5        2PZ         0.00000  -0.44417   0.00000   0.00000  -0.16171
   6        3S          0.00000   0.61931   0.00000   0.00000  -2.06869
   7        3PX         0.12738   0.00000   0.60168   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.60168   0.00000
   9        3PZ         0.00000  -0.13934   0.00000   0.00000  -1.92676
  10        4XX         0.00000   0.00549   0.00000   0.00000   0.00227
  11        4YY         0.00000   0.00549   0.00000   0.00000   0.00227
  12        4ZZ         0.00000  -0.04443   0.00000   0.00000   0.00715
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.03942   0.00000  -0.01025   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.01025   0.00000
  16 2   O  1S          0.00000   0.01098   0.00000   0.00000  -0.10928
  17        2S          0.00000  -0.03932   0.00000   0.00000   0.14451
  18        2PX         0.56457   0.00000  -0.40923   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000  -0.40923   0.00000
  20        2PZ         0.00000   0.28353   0.00000   0.00000  -0.11462
  21        3S          0.00000  -0.00318   0.00000   0.00000   2.27734
  22        3PX         0.33951   0.00000  -0.43447   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000  -0.43447   0.00000
  24        3PZ         0.00000   0.14869   0.00000   0.00000  -0.87853
  25        4XX         0.00000   0.00066   0.00000   0.00000  -0.06157
  26        4YY         0.00000   0.00066   0.00000   0.00000  -0.06157
  27        4ZZ         0.00000  -0.00605   0.00000   0.00000   0.02030
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ        -0.03369   0.00000  -0.01019   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.01019   0.00000
                          11        12        13        14        15
                           V         V         V         V         V
     Eigenvalues --     0.51174   0.51174   0.57521   0.74923   0.79954
   1 1   C  1S          0.00000   0.00000   0.05203  -0.04716   0.07189
   2        2S          0.00000   0.00000  -1.09144   1.00000   0.34648
   3        2PX         0.00000  -0.99807   0.00000   0.00000   0.00000
   4        2PY        -0.99807   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.65481   0.89302  -0.16373
   6        3S          0.00000   0.00000   1.55222  -0.43494  -0.02478
   7        3PX         0.00000   1.15231   0.00000   0.00000   0.00000
   8        3PY         1.15231   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -0.47715  -0.48014   0.12582
  10        4XX         0.00000   0.00000  -0.09599   0.09158  -0.07827
  11        4YY         0.00000   0.00000  -0.09599   0.09158  -0.07827
  12        4ZZ         0.00000   0.00000  -0.06294  -0.07341   0.29533
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.02785   0.00000   0.00000   0.00000
  15        4YZ        -0.02785   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000   0.00994   0.05857  -0.02250
  17        2S          0.00000   0.00000  -0.13243  -0.29078  -0.42316
  18        2PX         0.00000  -0.07243   0.00000   0.00000   0.00000
  19        2PY        -0.07243   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -0.12351   0.22384  -0.77966
  21        3S          0.00000   0.00000  -0.08491   0.07797   0.64613
  22        3PX         0.00000  -0.06047   0.00000   0.00000   0.00000
  23        3PY        -0.06047   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.33978   0.75933   1.07144
  25        4XX         0.00000   0.00000  -0.02699  -0.12485  -0.14725
  26        4YY         0.00000   0.00000  -0.02699  -0.12485  -0.14725
  27        4ZZ         0.00000   0.00000  -0.06632   0.16301  -0.33602
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.08263   0.00000   0.00000   0.00000
  30        4YZ         0.08263   0.00000   0.00000   0.00000   0.00000
                          16        17        18        19        20
                           V         V         V         V         V
     Eigenvalues --     0.91633   0.91633   1.37166   1.47906   1.47906
   1 1   C  1S          0.00000   0.00000  -0.04689   0.00000   0.00000
   2        2S          0.00000   0.00000  -0.11638   0.00000   0.00000
   3        2PX         0.00000   0.11301   0.00000   0.00000   0.00000
   4        2PY         0.11301   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -0.14405   0.00000   0.00000
   6        3S          0.00000   0.00000  -3.08709   0.00000   0.00000
   7        3PX         0.00000  -0.59889   0.00000   0.00000   0.00000
   8        3PY        -0.59889   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.95229   0.00000   0.00000
  10        4XX         0.00000   0.00000   0.11166   0.00000   0.60646
  11        4YY         0.00000   0.00000   0.11166   0.00000  -0.60646
  12        4ZZ         0.00000   0.00000  -0.19353   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.70028   0.00000
  14        4XZ         0.00000  -0.06035   0.00000   0.00000   0.00000
  15        4YZ        -0.06035   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000  -0.09551   0.00000   0.00000
  17        2S          0.00000   0.00000  -1.80707   0.00000   0.00000
  18        2PX         0.00000  -0.92528   0.00000   0.00000   0.00000
  19        2PY        -0.92528   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.24812   0.00000   0.00000
  21        3S          0.00000   0.00000   5.71717   0.00000   0.00000
  22        3PX         0.00000   1.31437   0.00000   0.00000   0.00000
  23        3PY         1.31437   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.83586   0.00000   0.00000
  25        4XX         0.00000   0.00000  -0.35779   0.00000   0.53015
  26        4YY         0.00000   0.00000  -0.35779   0.00000  -0.53015
  27        4ZZ         0.00000   0.00000  -0.57313   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.61217   0.00000
  29        4XZ         0.00000   0.02663   0.00000   0.00000   0.00000
  30        4YZ         0.02663   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                           V         V         V         V         V
     Eigenvalues --     1.54042   1.54042   1.94253   1.94253   2.39579
   1 1   C  1S          0.00000   0.00000   0.00000   0.00000  -0.11486
   2        2S          0.00000   0.00000   0.00000   0.00000   0.07168
   3        2PX         0.00000  -0.27686   0.00000   0.00000   0.00000
   4        2PY        -0.27686   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.13353
   6        3S          0.00000   0.00000   0.00000   0.00000   0.14989
   7        3PX         0.00000   0.13520   0.00000   0.00000   0.00000
   8        3PY         0.13520   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.21987
  10        4XX         0.00000   0.00000   0.00000  -0.63343  -0.71058
  11        4YY         0.00000   0.00000   0.00000   0.63343  -0.71058
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.98641
  13        4XY         0.00000   0.00000  -0.73142   0.00000   0.00000
  14        4XZ         0.00000   0.62785   0.00000   0.00000   0.00000
  15        4YZ         0.62785   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000   0.00000   0.00000  -0.02517
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.75006
  18        2PX         0.00000  -0.18012   0.00000   0.00000   0.00000
  19        2PY        -0.18012   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.70900
  21        3S          0.00000   0.00000   0.00000   0.00000   0.59042
  22        3PX         0.00000  -0.05717   0.00000   0.00000   0.00000
  23        3PY        -0.05717   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.50966
  25        4XX         0.00000   0.00000   0.00000   0.69854  -0.27887
  26        4YY         0.00000   0.00000   0.00000  -0.69854  -0.27887
  27        4ZZ         0.00000   0.00000   0.00000   0.00000   0.05779
  28        4XY         0.00000   0.00000   0.80661   0.00000   0.00000
  29        4XZ         0.00000  -0.57753   0.00000   0.00000   0.00000
  30        4YZ        -0.57753   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
                           V         V         V         V         V
     Eigenvalues --     2.59905   2.59905   2.94964   3.67315   3.90055
   1 1   C  1S          0.00000   0.00000  -0.12031  -0.02168  -0.45279
   2        2S          0.00000   0.00000  -1.69694  -0.13848   3.01643
   3        2PX         0.34937   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.34937   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.55298   0.05325  -0.38322
   6        3S          0.00000   0.00000  -1.41203  -2.07149   0.46830
   7        3PX         0.31119   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.31119   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -0.78284  -1.22546  -0.15063
  10        4XX         0.00000   0.00000   0.31456   0.03802  -1.65962
  11        4YY         0.00000   0.00000   0.31456   0.03802  -1.65962
  12        4ZZ         0.00000   0.00000  -0.76319   0.08274  -2.12686
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         1.06915   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   1.06915   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000  -0.03550  -0.53079   0.00329
  17        2S          0.00000   0.00000  -0.52967  -0.20874   0.18551
  18        2PX        -0.06711   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000  -0.06711   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -0.49231   0.25513  -0.32537
  21        3S          0.00000   0.00000   3.02344   5.82707   0.32583
  22        3PX        -0.54562   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000  -0.54562   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.88214  -1.19748  -0.37218
  25        4XX         0.00000   0.00000  -0.66262  -1.82489  -0.02984
  26        4YY         0.00000   0.00000  -0.66262  -1.82489  -0.02984
  27        4ZZ         0.00000   0.00000   1.62791  -1.55566   0.23991
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         1.09014   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   1.09014   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   C  1S          2.07734
   2        2S         -0.11662   0.43584
   3        2PX         0.00000   0.00000   0.19903
   4        2PY         0.00000   0.00000   0.00000   0.19903
   5        2PZ         0.05797  -0.07990   0.00000   0.00000   0.51303
   6        3S         -0.25845   0.49872   0.00000   0.00000  -0.47850
   7        3PX         0.00000   0.00000   0.08036   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.08036   0.00000
   9        3PZ         0.04985  -0.09160   0.00000   0.00000   0.11405
  10        4XX        -0.01326  -0.01577   0.00000   0.00000  -0.01759
  11        4YY        -0.01326  -0.01577   0.00000   0.00000  -0.01759
  12        4ZZ        -0.00799  -0.01564   0.00000   0.00000   0.05103
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.02487   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.02487   0.00000
  16 2   O  1S          0.01120  -0.01350   0.00000   0.00000  -0.07246
  17        2S         -0.02015   0.02066   0.00000   0.00000   0.17082
  18        2PX         0.00000   0.00000   0.35619   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.35619   0.00000
  20        2PZ         0.09158  -0.21892   0.00000   0.00000  -0.43713
  21        3S          0.03109  -0.11191   0.00000   0.00000   0.05970
  22        3PX         0.00000   0.00000   0.21420   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21420   0.00000
  24        3PZ         0.03567  -0.07536   0.00000   0.00000  -0.20054
  25        4XX         0.00250  -0.00365   0.00000   0.00000  -0.00369
  26        4YY         0.00250  -0.00365   0.00000   0.00000  -0.00369
  27        4ZZ        -0.01268   0.02332   0.00000   0.00000   0.01822
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.02125   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.02125   0.00000
                           6         7         8         9        10
   6        3S          0.87627
   7        3PX         0.00000   0.03245
   8        3PY         0.00000   0.00000   0.03245
   9        3PZ        -0.18049   0.00000   0.00000   0.03970
  10        4XX        -0.00121   0.00000   0.00000  -0.00050   0.00162
  11        4YY        -0.00121   0.00000   0.00000  -0.00050   0.00162
  12        4ZZ        -0.05504   0.00000   0.00000   0.01163  -0.00152
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.01004   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.01004   0.00000   0.00000
  16 2   O  1S          0.03983   0.00000   0.00000  -0.00451   0.00645
  17        2S         -0.12420   0.00000   0.00000   0.00450  -0.01393
  18        2PX         0.00000   0.14382   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.14382   0.00000   0.00000
  20        2PZ         0.10985   0.00000   0.00000  -0.05980   0.02368
  21        3S         -0.17387   0.00000   0.00000   0.00241  -0.00473
  22        3PX         0.00000   0.08649   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.08649   0.00000   0.00000
  24        3PZ         0.07451   0.00000   0.00000  -0.03370   0.00929
  25        4XX        -0.00074   0.00000   0.00000   0.00010   0.00033
  26        4YY        -0.00074   0.00000   0.00000   0.00010   0.00033
  27        4ZZ         0.01015   0.00000   0.00000   0.00036  -0.00148
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.00858   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000  -0.00858   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00162
  12        4ZZ        -0.00152   0.00598
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00311
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00311
  16 2   O  1S          0.00645  -0.01676   0.00000   0.00000   0.00000
  17        2S         -0.01393   0.03375   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.04451   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.04451
  20        2PZ         0.02368  -0.02946   0.00000   0.00000   0.00000
  21        3S         -0.00473   0.02792   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.02676   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.02676
  24        3PZ         0.00929  -0.01264   0.00000   0.00000   0.00000
  25        4XX         0.00033  -0.00038   0.00000   0.00000   0.00000
  26        4YY         0.00033  -0.00038   0.00000   0.00000   0.00000
  27        4ZZ        -0.00148   0.00077   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00266   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00266
                          16        17        18        19        20
  16 2   O  1S          2.07991
  17        2S         -0.18988   0.53784
  18        2PX         0.00000   0.00000   0.63747
  19        2PY         0.00000   0.00000   0.00000   0.63747
  20        2PZ        -0.03863   0.07460   0.00000   0.00000   0.70452
  21        3S         -0.22291   0.55568   0.00000   0.00000   0.31053
  22        3PX         0.00000   0.00000   0.38335   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.38335   0.00000
  24        3PZ        -0.03766   0.07307   0.00000   0.00000   0.32550
  25        4XX        -0.01420  -0.00468   0.00000   0.00000   0.00474
  26        4YY        -0.01420  -0.00468   0.00000   0.00000   0.00474
  27        4ZZ        -0.01083  -0.00865   0.00000   0.00000  -0.04278
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.03804   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.03804   0.00000
                          21        22        23        24        25
  21        3S          0.66240
  22        3PX         0.00000   0.23053
  23        3PY         0.00000   0.00000   0.23053
  24        3PZ         0.17798   0.00000   0.00000   0.15461
  25        4XX        -0.00255   0.00000   0.00000   0.00175   0.00022
  26        4YY        -0.00255   0.00000   0.00000   0.00175   0.00022
  27        4ZZ        -0.02444   0.00000   0.00000  -0.01939  -0.00019
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.02288   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000  -0.02288   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00022
  27        4ZZ        -0.00019   0.00304
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00227
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00227
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   C  1S          2.07734
   2        2S         -0.02555   0.43584
   3        2PX         0.00000   0.00000   0.19903
   4        2PY         0.00000   0.00000   0.00000   0.19903
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.51303
   6        3S         -0.04762   0.40510   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.04579   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.04579   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.06498
  10        4XX        -0.00105  -0.01120   0.00000   0.00000   0.00000
  11        4YY        -0.00105  -0.01120   0.00000   0.00000   0.00000
  12        4ZZ        -0.00063  -0.01111   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000  -0.00039   0.00000   0.00000  -0.00413
  17        2S         -0.00027   0.00438   0.00000   0.00000   0.05531
  18        2PX         0.00000   0.00000   0.04087   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04087   0.00000
  20        2PZ        -0.00281   0.05185   0.00000   0.00000   0.13315
  21        3S          0.00243  -0.04663   0.00000   0.00000   0.02118
  22        3PX         0.00000   0.00000   0.06800   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.06800   0.00000
  24        3PZ        -0.00588   0.04551   0.00000   0.00000   0.04675
  25        4XX         0.00001  -0.00061   0.00000   0.00000  -0.00082
  26        4YY         0.00001  -0.00061   0.00000   0.00000  -0.00082
  27        4ZZ        -0.00169   0.01069   0.00000   0.00000   0.00847
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00639   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00639   0.00000
                           6         7         8         9        10
   6        3S          0.87627
   7        3PX         0.00000   0.03245
   8        3PY         0.00000   0.00000   0.03245
   9        3PZ         0.00000   0.00000   0.00000   0.03970
  10        4XX        -0.00076   0.00000   0.00000   0.00000   0.00162
  11        4YY        -0.00076   0.00000   0.00000   0.00000   0.00054
  12        4ZZ        -0.03467   0.00000   0.00000   0.00000  -0.00051
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00222   0.00000   0.00000  -0.00044   0.00001
  17        2S         -0.03917   0.00000   0.00000   0.00213  -0.00099
  18        2PX         0.00000   0.02457   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.02457   0.00000   0.00000
  20        2PZ        -0.01657   0.00000   0.00000   0.00362  -0.00218
  21        3S         -0.10324   0.00000   0.00000   0.00155  -0.00130
  22        3PX         0.00000   0.04997   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.04997   0.00000   0.00000
  24        3PZ        -0.03802   0.00000   0.00000  -0.00077  -0.00427
  25        4XX        -0.00025   0.00000   0.00000   0.00005   0.00005
  26        4YY        -0.00025   0.00000   0.00000   0.00005   0.00002
  27        4ZZ         0.00427   0.00000   0.00000   0.00015  -0.00036
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00151   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00151   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00162
  12        4ZZ        -0.00051   0.00598
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00311
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00311
  16 2   O  1S          0.00001  -0.00142   0.00000   0.00000   0.00000
  17        2S         -0.00099   0.01396   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00990   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00990
  20        2PZ        -0.00218   0.01172   0.00000   0.00000   0.00000
  21        3S         -0.00130   0.01251   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00718   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00718
  24        3PZ        -0.00427   0.00554   0.00000   0.00000   0.00000
  25        4XX         0.00002  -0.00009   0.00000   0.00000   0.00000
  26        4YY         0.00005  -0.00009   0.00000   0.00000   0.00000
  27        4ZZ        -0.00036   0.00038   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00113   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00113
                          16        17        18        19        20
  16 2   O  1S          2.07991
  17        2S         -0.04437   0.53784
  18        2PX         0.00000   0.00000   0.63747
  19        2PY         0.00000   0.00000   0.00000   0.63747
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.70452
  21        3S         -0.03729   0.42434   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.19226   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.19226   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.16324
  25        4XX        -0.00048  -0.00256   0.00000   0.00000   0.00000
  26        4YY        -0.00048  -0.00256   0.00000   0.00000   0.00000
  27        4ZZ        -0.00036  -0.00473   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21        3S          0.66240
  22        3PX         0.00000   0.23053
  23        3PY         0.00000   0.00000   0.23053
  24        3PZ         0.00000   0.00000   0.00000   0.15461
  25        4XX        -0.00178   0.00000   0.00000   0.00000   0.00022
  26        4YY        -0.00178   0.00000   0.00000   0.00000   0.00007
  27        4ZZ        -0.01708   0.00000   0.00000   0.00000  -0.00006
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00022
  27        4ZZ        -0.00006   0.00304
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00227
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00227
     Gross orbital populations:
                           1
   1 1   C  1S          1.99324
   2        2S          0.84607
   3        2PX         0.36008
   4        2PY         0.36008
   5        2PZ         0.83709
   6        3S          1.00654
   7        3PX         0.15428
   8        3PY         0.15428
   9        3PZ         0.11102
  10        4XX        -0.02039
  11        4YY        -0.02039
  12        4ZZ         0.00105
  13        4XY         0.00000
  14        4XZ         0.02132
  15        4YZ         0.02132
  16 2   O  1S          1.99279
  17        2S          0.94232
  18        2PX         0.90507
  19        2PY         0.90507
  20        2PZ         1.04436
  21        3S          0.91401
  22        3PX         0.54795
  23        3PY         0.54795
  24        3PZ         0.36246
  25        4XX        -0.00623
  26        4YY        -0.00623
  27        4ZZ         0.00228
  28        4XY         0.00000
  29        4XZ         0.01130
  30        4YZ         0.01130
          Condensed to atoms (all electrons):
               1          2
     1  C    5.251716   0.573907
     2  O    0.573907   7.600470
 Mulliken charges:
               1
     1  C    0.174377
     2  O   -0.174377
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.174377
     2  O   -0.174377
 Electronic spatial extent (au):  <R**2>=             39.4004
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0599  Tot=              0.0599
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.8673   YY=             -9.8673   ZZ=            -11.9357
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.6895   YY=              0.6895   ZZ=             -1.3789
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              5.7299  XYY=              0.0000
  XXY=              0.0000  XXZ=              1.0709  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              1.0709  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -7.8298 YYYY=             -7.8298 ZZZZ=            -34.3622 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6099 XXZZ=             -6.4990 YYZZ=             -6.4990
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.232149896107D+01 E-N=-3.103255238403D+02  KE= 1.123290271532D+02
 Symmetry A1   KE= 1.042143754786D+02
 Symmetry A2   KE= 2.769872945063D-34
 Symmetry B1   KE= 4.057325837311D+00
 Symmetry B2   KE= 4.057325837311D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -19.258055         29.028256
   2         O               -10.304334         15.884165
   3         O                -1.157899          2.883860
   4         O                -0.570043          2.660390
   5         O                -0.467425          2.028663
   6         O                -0.467425          2.028663
   7         O                -0.371452          1.650516
   8         V                -0.021777          1.825948
   9         V                -0.021777          1.825948
  10         V                 0.262409          1.175360
  11         V                 0.511736          1.937609
  12         V                 0.511736          1.937609
  13         V                 0.575209          1.929631
  14         V                 0.749225          3.122024
  15         V                 0.799537          3.048486
  16         V                 0.916331          3.373115
  17         V                 0.916331          3.373115
  18         V                 1.371662          2.587739
  19         V                 1.479065          2.600448
  20         V                 1.479065          2.600448
  21         V                 1.540419          2.905046
  22         V                 1.540419          2.905046
  23         V                 1.942530          3.074625
  24         V                 1.942530          3.074625
  25         V                 2.395787          4.728356
  26         V                 2.599045          3.880858
  27         V                 2.599045          3.880858
  28         V                 2.949644          5.333582
  29         V                 3.673148         10.337701
  30         V                 3.900550          9.742034
 Total kinetic energy from orbitals= 1.123290271532D+02
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: co optimisation                                                 

 Storage needed:      2904 in NPA,      3709 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    C    1  S      Cor( 1S)     1.99982     -10.16975
     2    C    1  S      Val( 2S)     1.66517      -0.45230
     3    C    1  S      Ryd( 3S)     0.01976       0.77214
     4    C    1  S      Ryd( 4S)     0.00006       3.77601
     5    C    1  px     Val( 2p)     0.46235      -0.09534
     6    C    1  px     Ryd( 3p)     0.00002       0.50622
     7    C    1  py     Val( 2p)     0.46235      -0.09534
     8    C    1  py     Ryd( 3p)     0.00002       0.50622
     9    C    1  pz     Val( 2p)     0.86672       0.08578
    10    C    1  pz     Ryd( 3p)     0.01141       0.57528
    11    C    1  dxy    Ryd( 3d)     0.00000       1.72087
    12    C    1  dxz    Ryd( 3d)     0.00201       2.32037
    13    C    1  dyz    Ryd( 3d)     0.00201       2.32037
    14    C    1  dx2y2  Ryd( 3d)     0.00000       1.72087
    15    C    1  dz2    Ryd( 3d)     0.00201       2.49427

    16    O    2  S      Cor( 1S)     1.99983     -18.99798
    17    O    2  S      Val( 2S)     1.73886      -1.01701
    18    O    2  S      Ryd( 3S)     0.00518       1.76710
    19    O    2  S      Ryd( 4S)     0.00014       3.08998
    20    O    2  px     Val( 2p)     1.52910      -0.35042
    21    O    2  px     Ryd( 3p)     0.00003       0.91041
    22    O    2  py     Val( 2p)     1.52910      -0.35042
    23    O    2  py     Ryd( 3p)     0.00003       0.91041
    24    O    2  pz     Val( 2p)     1.67617      -0.42221
    25    O    2  pz     Ryd( 3p)     0.00101       1.07651
    26    O    2  dxy    Ryd( 3d)     0.00000       1.70072
    27    O    2  dxz    Ryd( 3d)     0.00648       1.78708
    28    O    2  dyz    Ryd( 3d)     0.00648       1.78708
    29    O    2  dx2y2  Ryd( 3d)     0.00000       1.70072
    30    O    2  dz2    Ryd( 3d)     0.01389       2.43756


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.50628      1.99982     3.45660    0.03730     5.49372
      O    2   -0.50628      1.99983     6.47322    0.03323     8.50628
 =======================================================================
   * Total *    0.00000      3.99965     9.92982    0.07053    14.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       3.99965 ( 99.9912% of   4)
   Valence                    9.92982 ( 99.2982% of  10)
   Natural Minimal Basis     13.92947 ( 99.4962% of  14)
   Natural Rydberg Basis      0.07053 (  0.5038% of  14)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01)
      O    2      [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    13.99082   0.00918      2   3   0   2     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      3.99965 ( 99.991% of   4)
   Valence Lewis             9.99117 ( 99.912% of  10)
  ==================       ============================
   Total Lewis              13.99082 ( 99.934% of  14)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  14)
   Rydberg non-Lewis         0.00918 (  0.066% of  14)
  ==================       ============================
   Total non-Lewis           0.00918 (  0.066% of  14)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) C   1 - O   2  
                ( 27.97%)   0.5288* C   1 s( 24.81%)p 3.02( 74.92%)d 0.01(  0.27%)
                                            0.0000  0.4683 -0.1695  0.0033  0.0000
                                            0.0000  0.0000  0.0000  0.8613 -0.0861
                                            0.0000  0.0000  0.0000  0.0000  0.0517
                ( 72.03%)   0.8487* O   2 s( 45.63%)p 1.17( 53.60%)d 0.02(  0.77%)
                                            0.0000  0.6740 -0.0448 -0.0024  0.0000
                                            0.0000  0.0000  0.0000 -0.7319  0.0182
                                            0.0000  0.0000  0.0000  0.0000  0.0880
     2. (2.00000) BD ( 2) C   1 - O   2  
                ( 23.22%)   0.4819* C   1 s(  0.00%)p 1.00( 99.57%)d 0.00(  0.43%)
                                            0.0000  0.0000  0.0000  0.0000  0.9978
                                            0.0072  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0658  0.0000  0.0000  0.0000
                ( 76.78%)   0.8762* O   2 s(  0.00%)p 1.00( 99.58%)d 0.00(  0.42%)
                                            0.0000  0.0000  0.0000  0.0000  0.9979
                                            0.0043  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0650  0.0000  0.0000  0.0000
     3. (2.00000) BD ( 3) C   1 - O   2  
                ( 23.22%)   0.4819* C   1 s(  0.00%)p 1.00( 99.57%)d 0.00(  0.43%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9978  0.0072  0.0000  0.0000
                                            0.0000  0.0000  0.0658  0.0000  0.0000
                ( 76.78%)   0.8762* O   2 s(  0.00%)p 1.00( 99.58%)d 0.00(  0.42%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9979  0.0043  0.0000  0.0000
                                            0.0000  0.0000 -0.0650  0.0000  0.0000
     4. (1.99982) CR ( 1) C   1           s(100.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99983) CR ( 1) O   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     6. (1.99838) LP ( 1) C   1           s( 77.25%)p 0.29( 22.73%)d 0.00(  0.02%)
                                           -0.0001  0.8785  0.0251 -0.0005  0.0000
                                            0.0000  0.0000  0.0000 -0.4754 -0.0357
                                            0.0000  0.0000  0.0000  0.0000 -0.0158
     7. (1.99279) LP ( 1) O   2           s( 54.50%)p 0.83( 45.39%)d 0.00(  0.11%)
                                           -0.0002  0.7377  0.0296  0.0016  0.0000
                                            0.0000  0.0000  0.0000  0.6737  0.0044
                                            0.0000  0.0000  0.0000  0.0000 -0.0327
     8. (0.00737) RY*( 1) C   1           s( 34.22%)p 1.92( 65.78%)d 0.00(  0.00%)
                                            0.0000  0.0929  0.5719  0.0805  0.0000
                                            0.0000  0.0000  0.0000  0.1417  0.7986
                                            0.0000  0.0000  0.0000  0.0000 -0.0017
     9. (0.00002) RY*( 2) C   1           s( 63.77%)p 0.57( 36.23%)d 0.00(  0.00%)
    10. (0.00001) RY*( 3) C   1           s(  0.92%)p 0.32(  0.30%)d99.99( 98.79%)
    11. (0.00000) RY*( 4) C   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    12. (0.00000) RY*( 5) C   1           s( 99.03%)p 0.00(  0.05%)d 0.01(  0.92%)
    13. (0.00000) RY*( 6) C   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    14. (0.00000) RY*( 7) C   1           s(  0.00%)p 1.00(  0.43%)d99.99( 99.57%)
    15. (0.00000) RY*( 8) C   1           s(  0.00%)p 1.00(  0.43%)d99.99( 99.57%)
    16. (0.00000) RY*( 9) C   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    17. (0.00000) RY*(10) C   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    18. (0.00173) RY*( 1) O   2           s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%)
                                            0.0000  0.0336  0.5611 -0.2452  0.0000
                                            0.0000  0.0000  0.0000 -0.0858 -0.5252
                                            0.0000  0.0000  0.0000  0.0000 -0.5838
    19. (0.00004) RY*( 2) O   2           s( 65.63%)p 0.44( 28.65%)d 0.09(  5.72%)
    20. (0.00000) RY*( 3) O   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    21. (0.00000) RY*( 4) O   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    22. (0.00000) RY*( 5) O   2           s( 92.45%)p 0.06(  5.83%)d 0.02(  1.72%)
    23. (0.00000) RY*( 6) O   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7) O   2           s(  0.00%)p 1.00(  0.42%)d99.99( 99.58%)
    25. (0.00000) RY*( 8) O   2           s(  0.00%)p 1.00(  0.42%)d99.99( 99.58%)
    26. (0.00000) RY*( 9) O   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00001) RY*(10) O   2           s(  4.19%)p 9.12( 38.21%)d13.75( 57.60%)
    28. (0.00000) BD*( 1) C   1 - O   2  
                ( 72.03%)   0.8487* C   1 s( 24.81%)p 3.02( 74.92%)d 0.01(  0.27%)
                ( 27.97%)  -0.5288* O   2 s( 45.63%)p 1.17( 53.60%)d 0.02(  0.77%)
    29. (0.00000) BD*( 2) C   1 - O   2  
                ( 76.78%)   0.8762* C   1 s(  0.00%)p 1.00( 99.57%)d 0.00(  0.43%)
                ( 23.22%)  -0.4819* O   2 s(  0.00%)p 1.00( 99.58%)d 0.00(  0.42%)
    30. (0.00000) BD*( 3) C   1 - O   2  
                ( 76.78%)   0.8762* C   1 s(  0.00%)p 1.00( 99.57%)d 0.00(  0.43%)
                ( 23.22%)  -0.4819* O   2 s(  0.00%)p 1.00( 99.58%)d 0.00(  0.42%)


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     2. BD (   2) C   1 - O   2     0.0    0.0    90.0    0.0  90.0     90.0    0.0  90.0
     3. BD (   3) C   1 - O   2     0.0    0.0    90.0   90.0  90.0     90.0   90.0  90.0
     7. LP (   1) O   2             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) C   1 - O   2        /  8. RY*(   1) C   1                    0.78    1.93    0.035
   4. CR (   1) C   1                / 18. RY*(   1) O   2                    1.16   12.01    0.105
   5. CR (   1) O   2                /  8. RY*(   1) C   1                    3.96   19.71    0.250
   6. LP (   1) C   1                / 18. RY*(   1) O   2                    2.92    2.33    0.074
   7. LP (   1) O   2                /  8. RY*(   1) C   1                    8.73    1.49    0.102


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (CO)
     1. BD (   1) C   1 - O   2          2.00000    -1.21546  8(g)
     2. BD (   2) C   1 - O   2          2.00000    -0.46742   
     3. BD (   3) C   1 - O   2          2.00000    -0.46742   
     4. CR (   1) C   1                  1.99982   -10.16992  18(v)
     5. CR (   1) O   2                  1.99983   -18.99872  8(v)
     6. LP (   1) C   1                  1.99838    -0.49151  18(v)
     7. LP (   1) O   2                  1.99279    -0.77436  8(v)
     8. RY*(   1) C   1                  0.00737     0.71293   
     9. RY*(   2) C   1                  0.00002     0.73107   
    10. RY*(   3) C   1                  0.00001     2.52716   
    11. RY*(   4) C   1                  0.00000     0.50786   
    12. RY*(   5) C   1                  0.00000     3.54897   
    13. RY*(   6) C   1                  0.00000     1.72087   
    14. RY*(   7) C   1                  0.00000     2.31070   
    15. RY*(   8) C   1                  0.00000     2.31070   
    16. RY*(   9) C   1                  0.00000     1.72087   
    17. RY*(  10) C   1                  0.00000     0.50786   
    18. RY*(   1) O   2                  0.00173     1.84157   
    19. RY*(   2) O   2                  0.00004     2.00215   
    20. RY*(   3) O   2                  0.00000     0.91074   
    21. RY*(   4) O   2                  0.00000     0.91074   
    22. RY*(   5) O   2                  0.00000     1.95329   
    23. RY*(   6) O   2                  0.00000     1.70072   
    24. RY*(   7) O   2                  0.00000     1.78880   
    25. RY*(   8) O   2                  0.00000     1.78880   
    26. RY*(   9) O   2                  0.00000     1.70072   
    27. RY*(  10) O   2                  0.00001     2.56866   
    28. BD*(   1) C   1 - O   2          0.00000     0.77957   
    29. BD*(   2) C   1 - O   2          0.00000     0.02765   
    30. BD*(   3) C   1 - O   2          0.00000     0.02765   
       -------------------------------
              Total Lewis   13.99082  ( 99.9344%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00918  (  0.0656%)
       -------------------------------
            Total unit  1   14.00000  (100.0000%)
           Charge unit  1    0.00000
 1|1| IMPERIAL COLLEGE-SKCH-232A-029|FOpt|RB3LYP|6-31G(d,p)|C1O1|SJL121
 8|14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra
 l=grid=ultrafine pop=(full,nbo)||co optimisation||0,1|C,-4.5341298125,
 1.5816770077,0.038654812|O,-3.3976864275,1.6378730423,0.023041028||Ver
 sion=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=2.657e-009|RMSF=
 2.024e-006|Dipole=0.0235253,0.0011633,-0.0003232|Quadrupole=-1.0211505
 ,0.5088448,0.5123056,-0.0758422,0.0210724,0.001042|PG=C*V [C*(C1O1)]||
 @


 QUANTUM MECHANICS IS BOHRING -- M.S. GORDON
 Job cpu time:       0 days  0 hours  0 minutes 49.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 14 15:17:37 2019.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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=3,18=1,28=1,40=1/1,7;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "H:\justin\1styearlab\sjl1218_co_opt_pop.chk"
 ---------------
 co optimisation
 ---------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 C,0,-4.5341298125,1.5816770077,0.038654812
 O,0,-3.3976864275,1.6378730423,0.023041028
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1379         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       -4.534130    1.581677    0.038655
      2          8           0       -3.397686    1.637873    0.023041
 ---------------------------------------------------------------------
 Stoichiometry    CO
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000   -0.650251
      2          8           0        0.000000    0.000000    0.487688
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     56.9239653     56.9239653
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    16 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    16 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        22.3214989611 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  1.59D-02  NBF=    16     2     6     6
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    16     2     6     6
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_co_opt_pop.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  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Keep R1 ints in memory in symmetry-blocked form, NReq=994383.
 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) =  -113.309453139     A.U. after    1 cycles
            NFock=  1  Conv=0.17D-09     -V/T= 2.0087
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     0 NFV=     0
 NROrb=     30 NOA=     7 NOB=     7 NVA=    23 NVB=    23
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     3 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=11
          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=970380.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
      6 vectors produced by pass  0 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D+01 2.15D+00.
 AX will form     6 AO Fock derivatives at one time.
      6 vectors produced by pass  1 Test12= 1.79D-15 1.11D-08 XBig12= 6.13D+00 1.24D+00.
      6 vectors produced by pass  2 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D-02 6.19D-02.
      6 vectors produced by pass  3 Test12= 1.79D-15 1.11D-08 XBig12= 6.71D-04 1.71D-02.
      6 vectors produced by pass  4 Test12= 1.79D-15 1.11D-08 XBig12= 1.16D-06 4.80D-04.
      6 vectors produced by pass  5 Test12= 1.79D-15 1.11D-08 XBig12= 1.67D-09 1.34D-05.
      1 vectors produced by pass  6 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-12 8.11D-07.
      1 vectors produced by pass  7 Test12= 1.79D-15 1.11D-08 XBig12= 1.44D-15 1.48D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-16
 Solved reduced A of dimension    38 with     6 vectors.
 Isotropic polarizability for W=    0.000000        9.52 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  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -19.25806 -10.30433  -1.15790  -0.57004  -0.46742
 Alpha  occ. eigenvalues --   -0.46742  -0.37145
 Alpha virt. eigenvalues --   -0.02178  -0.02178   0.26241   0.51174   0.51174
 Alpha virt. eigenvalues --    0.57521   0.74923   0.79954   0.91633   0.91633
 Alpha virt. eigenvalues --    1.37166   1.47906   1.47906   1.54042   1.54042
 Alpha virt. eigenvalues --    1.94253   1.94253   2.39579   2.59905   2.59905
 Alpha virt. eigenvalues --    2.94964   3.67315   3.90055
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -19.25806 -10.30433  -1.15790  -0.57004  -0.46742
   1 1   C  1S          0.00005   0.99281  -0.11557   0.13532   0.00000
   2        2S          0.00030   0.04861   0.22354  -0.30072   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.31546
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00042   0.00411   0.21701  -0.11008   0.00000
   6        3S         -0.00358  -0.00218   0.04930  -0.22835   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.12738
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ        -0.00220   0.00091  -0.01533   0.01402   0.00000
  10        4XX         0.00008  -0.01024  -0.02263   0.01276   0.00000
  11        4YY         0.00008  -0.01024  -0.02263   0.01276   0.00000
  12        4ZZ        -0.00105  -0.00795   0.03014   0.00662   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.03942
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.99277  -0.00039  -0.20165  -0.11653   0.00000
  17        2S          0.02595   0.00034   0.44557   0.26109   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.56457
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ        -0.00130   0.00030  -0.17831   0.48997   0.00000
  21        3S          0.01347  -0.00427   0.35914   0.44945   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.33951
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00165   0.00360  -0.04039   0.23141   0.00000
  25        4XX        -0.00812   0.00035  -0.00603   0.00224   0.00000
  26        4YY        -0.00812   0.00035  -0.00603   0.00224   0.00000
  27        4ZZ        -0.00732  -0.00105   0.01132  -0.03606   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000  -0.03369
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                           O         O         V         V         V
     Eigenvalues --    -0.46742  -0.37145  -0.02178  -0.02178   0.26241
   1 1   C  1S          0.00000  -0.14607   0.00000   0.00000   0.03369
   2        2S          0.00000   0.27414   0.00000   0.00000   0.07764
   3        2PX         0.00000   0.00000   0.00000   0.55243   0.00000
   4        2PY         0.31546   0.00000   0.55243   0.00000   0.00000
   5        2PZ         0.00000  -0.44417   0.00000   0.00000  -0.16171
   6        3S          0.00000   0.61931   0.00000   0.00000  -2.06869
   7        3PX         0.00000   0.00000   0.00000   0.60168   0.00000
   8        3PY         0.12738   0.00000   0.60168   0.00000   0.00000
   9        3PZ         0.00000  -0.13934   0.00000   0.00000  -1.92676
  10        4XX         0.00000   0.00549   0.00000   0.00000   0.00227
  11        4YY         0.00000   0.00549   0.00000   0.00000   0.00227
  12        4ZZ         0.00000  -0.04443   0.00000   0.00000   0.00715
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000  -0.01025   0.00000
  15        4YZ         0.03942   0.00000  -0.01025   0.00000   0.00000
  16 2   O  1S          0.00000   0.01098   0.00000   0.00000  -0.10928
  17        2S          0.00000  -0.03932   0.00000   0.00000   0.14451
  18        2PX         0.00000   0.00000   0.00000  -0.40923   0.00000
  19        2PY         0.56457   0.00000  -0.40923   0.00000   0.00000
  20        2PZ         0.00000   0.28353   0.00000   0.00000  -0.11462
  21        3S          0.00000  -0.00318   0.00000   0.00000   2.27734
  22        3PX         0.00000   0.00000   0.00000  -0.43447   0.00000
  23        3PY         0.33951   0.00000  -0.43447   0.00000   0.00000
  24        3PZ         0.00000   0.14869   0.00000   0.00000  -0.87853
  25        4XX         0.00000   0.00066   0.00000   0.00000  -0.06157
  26        4YY         0.00000   0.00066   0.00000   0.00000  -0.06157
  27        4ZZ         0.00000  -0.00605   0.00000   0.00000   0.02030
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.01019   0.00000
  30        4YZ        -0.03369   0.00000  -0.01019   0.00000   0.00000
                          11        12        13        14        15
                           V         V         V         V         V
     Eigenvalues --     0.51174   0.51174   0.57521   0.74923   0.79954
   1 1   C  1S          0.00000   0.00000   0.05203  -0.04716   0.07189
   2        2S          0.00000   0.00000  -1.09144   1.00000   0.34648
   3        2PX        -0.99807   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.99807   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.65481   0.89302  -0.16373
   6        3S          0.00000   0.00000   1.55222  -0.43494  -0.02478
   7        3PX         1.15231   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   1.15231   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -0.47715  -0.48014   0.12582
  10        4XX         0.00000   0.00000  -0.09599   0.09158  -0.07827
  11        4YY         0.00000   0.00000  -0.09599   0.09158  -0.07827
  12        4ZZ         0.00000   0.00000  -0.06294  -0.07341   0.29533
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ        -0.02785   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000  -0.02785   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000   0.00994   0.05857  -0.02250
  17        2S          0.00000   0.00000  -0.13243  -0.29078  -0.42316
  18        2PX        -0.07243   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000  -0.07243   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -0.12351   0.22384  -0.77966
  21        3S          0.00000   0.00000  -0.08491   0.07797   0.64613
  22        3PX        -0.06047   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000  -0.06047   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.33978   0.75933   1.07144
  25        4XX         0.00000   0.00000  -0.02699  -0.12485  -0.14725
  26        4YY         0.00000   0.00000  -0.02699  -0.12485  -0.14725
  27        4ZZ         0.00000   0.00000  -0.06632   0.16301  -0.33602
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.08263   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.08263   0.00000   0.00000   0.00000
                          16        17        18        19        20
                           V         V         V         V         V
     Eigenvalues --     0.91633   0.91633   1.37166   1.47906   1.47906
   1 1   C  1S          0.00000   0.00000  -0.04689   0.00000   0.00000
   2        2S          0.00000   0.00000  -0.11638   0.00000   0.00000
   3        2PX         0.00000   0.11301   0.00000   0.00000   0.00000
   4        2PY         0.11301   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -0.14405   0.00000   0.00000
   6        3S          0.00000   0.00000  -3.08709   0.00000   0.00000
   7        3PX         0.00000  -0.59889   0.00000   0.00000   0.00000
   8        3PY        -0.59889   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.95229   0.00000   0.00000
  10        4XX         0.00000   0.00000   0.11166   0.00000   0.60646
  11        4YY         0.00000   0.00000   0.11166   0.00000  -0.60646
  12        4ZZ         0.00000   0.00000  -0.19353   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.70028   0.00000
  14        4XZ         0.00000  -0.06035   0.00000   0.00000   0.00000
  15        4YZ        -0.06035   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000  -0.09551   0.00000   0.00000
  17        2S          0.00000   0.00000  -1.80707   0.00000   0.00000
  18        2PX         0.00000  -0.92528   0.00000   0.00000   0.00000
  19        2PY        -0.92528   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.24812   0.00000   0.00000
  21        3S          0.00000   0.00000   5.71717   0.00000   0.00000
  22        3PX         0.00000   1.31437   0.00000   0.00000   0.00000
  23        3PY         1.31437   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.83586   0.00000   0.00000
  25        4XX         0.00000   0.00000  -0.35779   0.00000   0.53015
  26        4YY         0.00000   0.00000  -0.35779   0.00000  -0.53015
  27        4ZZ         0.00000   0.00000  -0.57313   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.61217   0.00000
  29        4XZ         0.00000   0.02663   0.00000   0.00000   0.00000
  30        4YZ         0.02663   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                           V         V         V         V         V
     Eigenvalues --     1.54042   1.54042   1.94253   1.94253   2.39579
   1 1   C  1S          0.00000   0.00000   0.00000   0.00000  -0.11486
   2        2S          0.00000   0.00000   0.00000   0.00000   0.07168
   3        2PX        -0.27686   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.27686   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.13353
   6        3S          0.00000   0.00000   0.00000   0.00000   0.14989
   7        3PX         0.13520   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.13520   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.21987
  10        4XX         0.00000   0.00000   0.00000  -0.63343  -0.71058
  11        4YY         0.00000   0.00000   0.00000   0.63343  -0.71058
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.98641
  13        4XY         0.00000   0.00000  -0.73142   0.00000   0.00000
  14        4XZ         0.62785   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.62785   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000   0.00000   0.00000  -0.02517
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.75006
  18        2PX        -0.18012   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000  -0.18012   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.70900
  21        3S          0.00000   0.00000   0.00000   0.00000   0.59042
  22        3PX        -0.05717   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000  -0.05717   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.50966
  25        4XX         0.00000   0.00000   0.00000   0.69854  -0.27887
  26        4YY         0.00000   0.00000   0.00000  -0.69854  -0.27887
  27        4ZZ         0.00000   0.00000   0.00000   0.00000   0.05779
  28        4XY         0.00000   0.00000   0.80661   0.00000   0.00000
  29        4XZ        -0.57753   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000  -0.57753   0.00000   0.00000   0.00000
                          26        27        28        29        30
                           V         V         V         V         V
     Eigenvalues --     2.59905   2.59905   2.94964   3.67315   3.90055
   1 1   C  1S          0.00000   0.00000  -0.12031  -0.02168  -0.45279
   2        2S          0.00000   0.00000  -1.69694  -0.13848   3.01643
   3        2PX         0.00000   0.34937   0.00000   0.00000   0.00000
   4        2PY         0.34937   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.55298   0.05325  -0.38322
   6        3S          0.00000   0.00000  -1.41203  -2.07149   0.46830
   7        3PX         0.00000   0.31119   0.00000   0.00000   0.00000
   8        3PY         0.31119   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -0.78284  -1.22546  -0.15063
  10        4XX         0.00000   0.00000   0.31456   0.03802  -1.65962
  11        4YY         0.00000   0.00000   0.31456   0.03802  -1.65962
  12        4ZZ         0.00000   0.00000  -0.76319   0.08274  -2.12686
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   1.06915   0.00000   0.00000   0.00000
  15        4YZ         1.06915   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000   0.00000  -0.03550  -0.53079   0.00329
  17        2S          0.00000   0.00000  -0.52967  -0.20874   0.18551
  18        2PX         0.00000  -0.06711   0.00000   0.00000   0.00000
  19        2PY        -0.06711   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -0.49231   0.25513  -0.32537
  21        3S          0.00000   0.00000   3.02344   5.82707   0.32583
  22        3PX         0.00000  -0.54562   0.00000   0.00000   0.00000
  23        3PY        -0.54562   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.88214  -1.19748  -0.37218
  25        4XX         0.00000   0.00000  -0.66262  -1.82489  -0.02984
  26        4YY         0.00000   0.00000  -0.66262  -1.82489  -0.02984
  27        4ZZ         0.00000   0.00000   1.62791  -1.55566   0.23991
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   1.09014   0.00000   0.00000   0.00000
  30        4YZ         1.09014   0.00000   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   C  1S          2.07734
   2        2S         -0.11662   0.43584
   3        2PX         0.00000   0.00000   0.19903
   4        2PY         0.00000   0.00000   0.00000   0.19903
   5        2PZ         0.05797  -0.07990   0.00000   0.00000   0.51303
   6        3S         -0.25845   0.49872   0.00000   0.00000  -0.47850
   7        3PX         0.00000   0.00000   0.08036   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.08036   0.00000
   9        3PZ         0.04985  -0.09160   0.00000   0.00000   0.11405
  10        4XX        -0.01326  -0.01577   0.00000   0.00000  -0.01759
  11        4YY        -0.01326  -0.01577   0.00000   0.00000  -0.01759
  12        4ZZ        -0.00799  -0.01564   0.00000   0.00000   0.05103
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.02487   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.02487   0.00000
  16 2   O  1S          0.01120  -0.01350   0.00000   0.00000  -0.07246
  17        2S         -0.02015   0.02066   0.00000   0.00000   0.17082
  18        2PX         0.00000   0.00000   0.35619   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.35619   0.00000
  20        2PZ         0.09158  -0.21892   0.00000   0.00000  -0.43713
  21        3S          0.03109  -0.11191   0.00000   0.00000   0.05970
  22        3PX         0.00000   0.00000   0.21420   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21420   0.00000
  24        3PZ         0.03567  -0.07536   0.00000   0.00000  -0.20054
  25        4XX         0.00250  -0.00365   0.00000   0.00000  -0.00369
  26        4YY         0.00250  -0.00365   0.00000   0.00000  -0.00369
  27        4ZZ        -0.01268   0.02332   0.00000   0.00000   0.01822
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.02125   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.02125   0.00000
                           6         7         8         9        10
   6        3S          0.87627
   7        3PX         0.00000   0.03245
   8        3PY         0.00000   0.00000   0.03245
   9        3PZ        -0.18049   0.00000   0.00000   0.03970
  10        4XX        -0.00121   0.00000   0.00000  -0.00050   0.00162
  11        4YY        -0.00121   0.00000   0.00000  -0.00050   0.00162
  12        4ZZ        -0.05504   0.00000   0.00000   0.01163  -0.00152
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.01004   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.01004   0.00000   0.00000
  16 2   O  1S          0.03983   0.00000   0.00000  -0.00451   0.00645
  17        2S         -0.12420   0.00000   0.00000   0.00450  -0.01393
  18        2PX         0.00000   0.14382   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.14382   0.00000   0.00000
  20        2PZ         0.10985   0.00000   0.00000  -0.05980   0.02368
  21        3S         -0.17387   0.00000   0.00000   0.00241  -0.00473
  22        3PX         0.00000   0.08649   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.08649   0.00000   0.00000
  24        3PZ         0.07451   0.00000   0.00000  -0.03370   0.00929
  25        4XX        -0.00074   0.00000   0.00000   0.00010   0.00033
  26        4YY        -0.00074   0.00000   0.00000   0.00010   0.00033
  27        4ZZ         0.01015   0.00000   0.00000   0.00036  -0.00148
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.00858   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000  -0.00858   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00162
  12        4ZZ        -0.00152   0.00598
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00311
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00311
  16 2   O  1S          0.00645  -0.01676   0.00000   0.00000   0.00000
  17        2S         -0.01393   0.03375   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.04451   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.04451
  20        2PZ         0.02368  -0.02946   0.00000   0.00000   0.00000
  21        3S         -0.00473   0.02792   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.02676   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.02676
  24        3PZ         0.00929  -0.01264   0.00000   0.00000   0.00000
  25        4XX         0.00033  -0.00038   0.00000   0.00000   0.00000
  26        4YY         0.00033  -0.00038   0.00000   0.00000   0.00000
  27        4ZZ        -0.00148   0.00077   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00266   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00266
                          16        17        18        19        20
  16 2   O  1S          2.07991
  17        2S         -0.18988   0.53784
  18        2PX         0.00000   0.00000   0.63747
  19        2PY         0.00000   0.00000   0.00000   0.63747
  20        2PZ        -0.03863   0.07460   0.00000   0.00000   0.70452
  21        3S         -0.22291   0.55568   0.00000   0.00000   0.31053
  22        3PX         0.00000   0.00000   0.38335   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.38335   0.00000
  24        3PZ        -0.03766   0.07307   0.00000   0.00000   0.32550
  25        4XX        -0.01420  -0.00468   0.00000   0.00000   0.00474
  26        4YY        -0.01420  -0.00468   0.00000   0.00000   0.00474
  27        4ZZ        -0.01083  -0.00865   0.00000   0.00000  -0.04278
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.03804   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.03804   0.00000
                          21        22        23        24        25
  21        3S          0.66240
  22        3PX         0.00000   0.23053
  23        3PY         0.00000   0.00000   0.23053
  24        3PZ         0.17798   0.00000   0.00000   0.15461
  25        4XX        -0.00255   0.00000   0.00000   0.00175   0.00022
  26        4YY        -0.00255   0.00000   0.00000   0.00175   0.00022
  27        4ZZ        -0.02444   0.00000   0.00000  -0.01939  -0.00019
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.02288   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000  -0.02288   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00022
  27        4ZZ        -0.00019   0.00304
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00227
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00227
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   C  1S          2.07734
   2        2S         -0.02555   0.43584
   3        2PX         0.00000   0.00000   0.19903
   4        2PY         0.00000   0.00000   0.00000   0.19903
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.51303
   6        3S         -0.04762   0.40510   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.04579   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.04579   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.06498
  10        4XX        -0.00105  -0.01120   0.00000   0.00000   0.00000
  11        4YY        -0.00105  -0.01120   0.00000   0.00000   0.00000
  12        4ZZ        -0.00063  -0.01111   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00000  -0.00039   0.00000   0.00000  -0.00413
  17        2S         -0.00027   0.00438   0.00000   0.00000   0.05531
  18        2PX         0.00000   0.00000   0.04087   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.04087   0.00000
  20        2PZ        -0.00281   0.05185   0.00000   0.00000   0.13315
  21        3S          0.00243  -0.04663   0.00000   0.00000   0.02118
  22        3PX         0.00000   0.00000   0.06800   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.06800   0.00000
  24        3PZ        -0.00588   0.04551   0.00000   0.00000   0.04675
  25        4XX         0.00001  -0.00061   0.00000   0.00000  -0.00082
  26        4YY         0.00001  -0.00061   0.00000   0.00000  -0.00082
  27        4ZZ        -0.00169   0.01069   0.00000   0.00000   0.00847
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00639   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00639   0.00000
                           6         7         8         9        10
   6        3S          0.87627
   7        3PX         0.00000   0.03245
   8        3PY         0.00000   0.00000   0.03245
   9        3PZ         0.00000   0.00000   0.00000   0.03970
  10        4XX        -0.00076   0.00000   0.00000   0.00000   0.00162
  11        4YY        -0.00076   0.00000   0.00000   0.00000   0.00054
  12        4ZZ        -0.03467   0.00000   0.00000   0.00000  -0.00051
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   O  1S          0.00222   0.00000   0.00000  -0.00044   0.00001
  17        2S         -0.03917   0.00000   0.00000   0.00213  -0.00099
  18        2PX         0.00000   0.02457   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.02457   0.00000   0.00000
  20        2PZ        -0.01657   0.00000   0.00000   0.00362  -0.00218
  21        3S         -0.10324   0.00000   0.00000   0.00155  -0.00130
  22        3PX         0.00000   0.04997   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.04997   0.00000   0.00000
  24        3PZ        -0.03802   0.00000   0.00000  -0.00077  -0.00427
  25        4XX        -0.00025   0.00000   0.00000   0.00005   0.00005
  26        4YY        -0.00025   0.00000   0.00000   0.00005   0.00002
  27        4ZZ         0.00427   0.00000   0.00000   0.00015  -0.00036
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00151   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00151   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00162
  12        4ZZ        -0.00051   0.00598
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00311
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00311
  16 2   O  1S          0.00001  -0.00142   0.00000   0.00000   0.00000
  17        2S         -0.00099   0.01396   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00990   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00990
  20        2PZ        -0.00218   0.01172   0.00000   0.00000   0.00000
  21        3S         -0.00130   0.01251   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00718   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00718
  24        3PZ        -0.00427   0.00554   0.00000   0.00000   0.00000
  25        4XX         0.00002  -0.00009   0.00000   0.00000   0.00000
  26        4YY         0.00005  -0.00009   0.00000   0.00000   0.00000
  27        4ZZ        -0.00036   0.00038   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00113   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00113
                          16        17        18        19        20
  16 2   O  1S          2.07991
  17        2S         -0.04437   0.53784
  18        2PX         0.00000   0.00000   0.63747
  19        2PY         0.00000   0.00000   0.00000   0.63747
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.70452
  21        3S         -0.03729   0.42434   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.19226   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.19226   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.16324
  25        4XX        -0.00048  -0.00256   0.00000   0.00000   0.00000
  26        4YY        -0.00048  -0.00256   0.00000   0.00000   0.00000
  27        4ZZ        -0.00036  -0.00473   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21        3S          0.66240
  22        3PX         0.00000   0.23053
  23        3PY         0.00000   0.00000   0.23053
  24        3PZ         0.00000   0.00000   0.00000   0.15461
  25        4XX        -0.00178   0.00000   0.00000   0.00000   0.00022
  26        4YY        -0.00178   0.00000   0.00000   0.00000   0.00007
  27        4ZZ        -0.01708   0.00000   0.00000   0.00000  -0.00006
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00022
  27        4ZZ        -0.00006   0.00304
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00227
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00227
     Gross orbital populations:
                           1
   1 1   C  1S          1.99324
   2        2S          0.84607
   3        2PX         0.36008
   4        2PY         0.36008
   5        2PZ         0.83709
   6        3S          1.00654
   7        3PX         0.15428
   8        3PY         0.15428
   9        3PZ         0.11102
  10        4XX        -0.02039
  11        4YY        -0.02039
  12        4ZZ         0.00105
  13        4XY         0.00000
  14        4XZ         0.02132
  15        4YZ         0.02132
  16 2   O  1S          1.99279
  17        2S          0.94232
  18        2PX         0.90507
  19        2PY         0.90507
  20        2PZ         1.04436
  21        3S          0.91401
  22        3PX         0.54795
  23        3PY         0.54795
  24        3PZ         0.36246
  25        4XX        -0.00623
  26        4YY        -0.00623
  27        4ZZ         0.00228
  28        4XY         0.00000
  29        4XZ         0.01130
  30        4YZ         0.01130
          Condensed to atoms (all electrons):
               1          2
     1  C    5.251716   0.573907
     2  O    0.573907   7.600470
 Mulliken charges:
               1
     1  C    0.174377
     2  O   -0.174377
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.174377
     2  O   -0.174377
 APT charges:
               1
     1  C    0.223145
     2  O   -0.223145
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.223145
     2  O   -0.223145
 Electronic spatial extent (au):  <R**2>=             39.4004
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0599  Tot=              0.0599
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.8673   YY=             -9.8673   ZZ=            -11.9357
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.6895   YY=              0.6895   ZZ=             -1.3789
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              5.7299  XYY=              0.0000
  XXY=              0.0000  XXZ=              1.0709  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              1.0709  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -7.8298 YYYY=             -7.8298 ZZZZ=            -34.3622 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6099 XXZZ=             -6.4990 YYZZ=             -6.4990
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.232149896107D+01 E-N=-3.103255239038D+02  KE= 1.123290271827D+02
 Symmetry A1   KE= 1.042143754852D+02
 Symmetry A2   KE= 3.020187303402D-34
 Symmetry B1   KE= 4.057325848748D+00
 Symmetry B2   KE= 4.057325848748D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -19.258055         29.028256
   2         O               -10.304334         15.884165
   3         O                -1.157899          2.883860
   4         O                -0.570043          2.660390
   5         O                -0.467425          2.028663
   6         O                -0.467425          2.028663
   7         O                -0.371452          1.650516
   8         V                -0.021777          1.825948
   9         V                -0.021777          1.825948
  10         V                 0.262409          1.175360
  11         V                 0.511736          1.937609
  12         V                 0.511736          1.937609
  13         V                 0.575209          1.929631
  14         V                 0.749225          3.122024
  15         V                 0.799537          3.048486
  16         V                 0.916331          3.373115
  17         V                 0.916331          3.373115
  18         V                 1.371662          2.587739
  19         V                 1.479065          2.600448
  20         V                 1.479065          2.600448
  21         V                 1.540419          2.905046
  22         V                 1.540419          2.905046
  23         V                 1.942530          3.074625
  24         V                 1.942530          3.074625
  25         V                 2.395787          4.728356
  26         V                 2.599045          3.880858
  27         V                 2.599045          3.880858
  28         V                 2.949644          5.333582
  29         V                 3.673148         10.337701
  30         V                 3.900550          9.742034
 Total kinetic energy from orbitals= 1.123290271827D+02
  Exact polarizability:   7.981   0.000   7.981   0.000   0.000  12.607
 Approx polarizability:  11.027   0.000  11.027   0.000   0.000  23.210
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: co optimisation                                                 

 Storage needed:      2904 in NPA,      3709 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    C    1  S      Cor( 1S)     1.99982     -10.16975
     2    C    1  S      Val( 2S)     1.66517      -0.45230
     3    C    1  S      Ryd( 3S)     0.01976       0.77214
     4    C    1  S      Ryd( 4S)     0.00006       3.77601
     5    C    1  px     Val( 2p)     0.46235      -0.09534
     6    C    1  px     Ryd( 3p)     0.00002       0.50622
     7    C    1  py     Val( 2p)     0.46235      -0.09534
     8    C    1  py     Ryd( 3p)     0.00002       0.50622
     9    C    1  pz     Val( 2p)     0.86672       0.08578
    10    C    1  pz     Ryd( 3p)     0.01141       0.57528
    11    C    1  dxy    Ryd( 3d)     0.00000       1.72087
    12    C    1  dxz    Ryd( 3d)     0.00201       2.32037
    13    C    1  dyz    Ryd( 3d)     0.00201       2.32037
    14    C    1  dx2y2  Ryd( 3d)     0.00000       1.72087
    15    C    1  dz2    Ryd( 3d)     0.00201       2.49427

    16    O    2  S      Cor( 1S)     1.99983     -18.99798
    17    O    2  S      Val( 2S)     1.73886      -1.01701
    18    O    2  S      Ryd( 3S)     0.00518       1.76710
    19    O    2  S      Ryd( 4S)     0.00014       3.08998
    20    O    2  px     Val( 2p)     1.52910      -0.35042
    21    O    2  px     Ryd( 3p)     0.00003       0.91041
    22    O    2  py     Val( 2p)     1.52910      -0.35042
    23    O    2  py     Ryd( 3p)     0.00003       0.91041
    24    O    2  pz     Val( 2p)     1.67617      -0.42221
    25    O    2  pz     Ryd( 3p)     0.00101       1.07651
    26    O    2  dxy    Ryd( 3d)     0.00000       1.70072
    27    O    2  dxz    Ryd( 3d)     0.00648       1.78708
    28    O    2  dyz    Ryd( 3d)     0.00648       1.78708
    29    O    2  dx2y2  Ryd( 3d)     0.00000       1.70072
    30    O    2  dz2    Ryd( 3d)     0.01389       2.43756


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.50628      1.99982     3.45660    0.03730     5.49372
      O    2   -0.50628      1.99983     6.47322    0.03323     8.50628
 =======================================================================
   * Total *    0.00000      3.99965     9.92982    0.07053    14.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       3.99965 ( 99.9912% of   4)
   Valence                    9.92982 ( 99.2982% of  10)
   Natural Minimal Basis     13.92947 ( 99.4962% of  14)
   Natural Rydberg Basis      0.07053 (  0.5038% of  14)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01)
      O    2      [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    13.99082   0.00918      2   3   0   2     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      3.99965 ( 99.991% of   4)
   Valence Lewis             9.99117 ( 99.912% of  10)
  ==================       ============================
   Total Lewis              13.99082 ( 99.934% of  14)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  14)
   Rydberg non-Lewis         0.00918 (  0.066% of  14)
  ==================       ============================
   Total non-Lewis           0.00918 (  0.066% of  14)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) C   1 - O   2  
                ( 27.97%)   0.5288* C   1 s( 24.81%)p 3.02( 74.92%)d 0.01(  0.27%)
                                            0.0000  0.4683 -0.1695  0.0033  0.0000
                                            0.0000  0.0000  0.0000  0.8613 -0.0861
                                            0.0000  0.0000  0.0000  0.0000  0.0517
                ( 72.03%)   0.8487* O   2 s( 45.63%)p 1.17( 53.60%)d 0.02(  0.77%)
                                            0.0000  0.6740 -0.0448 -0.0024  0.0000
                                            0.0000  0.0000  0.0000 -0.7319  0.0182
                                            0.0000  0.0000  0.0000  0.0000  0.0880
     2. (2.00000) BD ( 2) C   1 - O   2  
                ( 23.22%)   0.4819* C   1 s(  0.00%)p 1.00( 99.57%)d 0.00(  0.43%)
                                            0.0000  0.0000  0.0000  0.0000  0.9978
                                            0.0072  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0658  0.0000  0.0000  0.0000
                ( 76.78%)   0.8762* O   2 s(  0.00%)p 1.00( 99.58%)d 0.00(  0.42%)
                                            0.0000  0.0000  0.0000  0.0000  0.9979
                                            0.0043  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0650  0.0000  0.0000  0.0000
     3. (2.00000) BD ( 3) C   1 - O   2  
                ( 23.22%)   0.4819* C   1 s(  0.00%)p 1.00( 99.57%)d 0.00(  0.43%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9978  0.0072  0.0000  0.0000
                                            0.0000  0.0000  0.0658  0.0000  0.0000
                ( 76.78%)   0.8762* O   2 s(  0.00%)p 1.00( 99.58%)d 0.00(  0.42%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9979  0.0043  0.0000  0.0000
                                            0.0000  0.0000 -0.0650  0.0000  0.0000
     4. (1.99982) CR ( 1) C   1           s(100.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99983) CR ( 1) O   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     6. (1.99838) LP ( 1) C   1           s( 77.25%)p 0.29( 22.73%)d 0.00(  0.02%)
                                           -0.0001  0.8785  0.0251 -0.0005  0.0000
                                            0.0000  0.0000  0.0000 -0.4754 -0.0357
                                            0.0000  0.0000  0.0000  0.0000 -0.0158
     7. (1.99279) LP ( 1) O   2           s( 54.50%)p 0.83( 45.39%)d 0.00(  0.11%)
                                           -0.0002  0.7377  0.0296  0.0016  0.0000
                                            0.0000  0.0000  0.0000  0.6737  0.0044
                                            0.0000  0.0000  0.0000  0.0000 -0.0327
     8. (0.00737) RY*( 1) C   1           s( 34.22%)p 1.92( 65.78%)d 0.00(  0.00%)
                                            0.0000  0.0929  0.5719  0.0805  0.0000
                                            0.0000  0.0000  0.0000  0.1417  0.7986
                                            0.0000  0.0000  0.0000  0.0000 -0.0017
     9. (0.00002) RY*( 2) C   1           s( 63.77%)p 0.57( 36.23%)d 0.00(  0.00%)
    10. (0.00001) RY*( 3) C   1           s(  0.92%)p 0.32(  0.30%)d99.99( 98.79%)
    11. (0.00000) RY*( 4) C   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    12. (0.00000) RY*( 5) C   1           s( 99.03%)p 0.00(  0.05%)d 0.01(  0.92%)
    13. (0.00000) RY*( 6) C   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    14. (0.00000) RY*( 7) C   1           s(  0.00%)p 1.00(  0.43%)d99.99( 99.57%)
    15. (0.00000) RY*( 8) C   1           s(  0.00%)p 1.00(  0.43%)d99.99( 99.57%)
    16. (0.00000) RY*( 9) C   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    17. (0.00000) RY*(10) C   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    18. (0.00173) RY*( 1) O   2           s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%)
                                            0.0000  0.0336  0.5611 -0.2452  0.0000
                                            0.0000  0.0000  0.0000 -0.0858 -0.5252
                                            0.0000  0.0000  0.0000  0.0000 -0.5838
    19. (0.00004) RY*( 2) O   2           s( 65.63%)p 0.44( 28.65%)d 0.09(  5.72%)
    20. (0.00000) RY*( 3) O   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    21. (0.00000) RY*( 4) O   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    22. (0.00000) RY*( 5) O   2           s( 92.45%)p 0.06(  5.83%)d 0.02(  1.72%)
    23. (0.00000) RY*( 6) O   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7) O   2           s(  0.00%)p 1.00(  0.42%)d99.99( 99.58%)
    25. (0.00000) RY*( 8) O   2           s(  0.00%)p 1.00(  0.42%)d99.99( 99.58%)
    26. (0.00000) RY*( 9) O   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00001) RY*(10) O   2           s(  4.19%)p 9.12( 38.21%)d13.75( 57.60%)
    28. (0.00000) BD*( 1) C   1 - O   2  
                ( 72.03%)   0.8487* C   1 s( 24.81%)p 3.02( 74.92%)d 0.01(  0.27%)
                ( 27.97%)  -0.5288* O   2 s( 45.63%)p 1.17( 53.60%)d 0.02(  0.77%)
    29. (0.00000) BD*( 2) C   1 - O   2  
                ( 76.78%)   0.8762* C   1 s(  0.00%)p 1.00( 99.57%)d 0.00(  0.43%)
                ( 23.22%)  -0.4819* O   2 s(  0.00%)p 1.00( 99.58%)d 0.00(  0.42%)
    30. (0.00000) BD*( 3) C   1 - O   2  
                ( 76.78%)   0.8762* C   1 s(  0.00%)p 1.00( 99.57%)d 0.00(  0.43%)
                ( 23.22%)  -0.4819* O   2 s(  0.00%)p 1.00( 99.58%)d 0.00(  0.42%)


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     2. BD (   2) C   1 - O   2     0.0    0.0    90.0    0.0  90.0     90.0    0.0  90.0
     3. BD (   3) C   1 - O   2     0.0    0.0    90.0   90.0  90.0     90.0   90.0  90.0
     7. LP (   1) O   2             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) C   1 - O   2        /  8. RY*(   1) C   1                    0.78    1.93    0.035
   4. CR (   1) C   1                / 18. RY*(   1) O   2                    1.16   12.01    0.105
   5. CR (   1) O   2                /  8. RY*(   1) C   1                    3.96   19.71    0.250
   6. LP (   1) C   1                / 18. RY*(   1) O   2                    2.92    2.33    0.074
   7. LP (   1) O   2                /  8. RY*(   1) C   1                    8.73    1.49    0.102


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (CO)
     1. BD (   1) C   1 - O   2          2.00000    -1.21546  8(g)
     2. BD (   2) C   1 - O   2          2.00000    -0.46742   
     3. BD (   3) C   1 - O   2          2.00000    -0.46742   
     4. CR (   1) C   1                  1.99982   -10.16992  18(v)
     5. CR (   1) O   2                  1.99983   -18.99872  8(v)
     6. LP (   1) C   1                  1.99838    -0.49151  18(v)
     7. LP (   1) O   2                  1.99279    -0.77436  8(v)
     8. RY*(   1) C   1                  0.00737     0.71293   
     9. RY*(   2) C   1                  0.00002     0.73107   
    10. RY*(   3) C   1                  0.00001     2.52716   
    11. RY*(   4) C   1                  0.00000     0.50786   
    12. RY*(   5) C   1                  0.00000     3.54897   
    13. RY*(   6) C   1                  0.00000     1.72087   
    14. RY*(   7) C   1                  0.00000     2.31070   
    15. RY*(   8) C   1                  0.00000     2.31070   
    16. RY*(   9) C   1                  0.00000     1.72087   
    17. RY*(  10) C   1                  0.00000     0.50786   
    18. RY*(   1) O   2                  0.00173     1.84157   
    19. RY*(   2) O   2                  0.00004     2.00215   
    20. RY*(   3) O   2                  0.00000     0.91074   
    21. RY*(   4) O   2                  0.00000     0.91074   
    22. RY*(   5) O   2                  0.00000     1.95329   
    23. RY*(   6) O   2                  0.00000     1.70072   
    24. RY*(   7) O   2                  0.00000     1.78880   
    25. RY*(   8) O   2                  0.00000     1.78880   
    26. RY*(   9) O   2                  0.00000     1.70072   
    27. RY*(  10) O   2                  0.00001     2.56866   
    28. BD*(   1) C   1 - O   2          0.00000     0.77957   
    29. BD*(   2) C   1 - O   2          0.00000     0.02765   
    30. BD*(   3) C   1 - O   2          0.00000     0.02765   
       -------------------------------
              Total Lewis   13.99082  ( 99.9344%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00918  (  0.0656%)
       -------------------------------
            Total unit  1   14.00000  (100.0000%)
           Charge unit  1    0.00000
 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 ---   -0.0013    0.0010    0.0010    1.5640    1.5640 2209.0253
 Diagonal vibrational polarizability:
        0.0000000       0.0000000       0.3747807
 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
                     SG
 Frequencies --   2209.0253
 Red. masses --     13.4388
 Frc consts  --     38.6376
 IR Inten    --     67.9588
  Atom  AN      X      Y      Z
     1   6     0.00   0.00   0.80
     2   8     0.00   0.00  -0.60

 -------------------
 - 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
 Molecular mass:    27.99491 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00000  31.70442  31.70442
           X            0.00000  -0.65044   0.75956
           Y            0.00000   0.75956   0.65044
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  1.
 Rotational temperature (Kelvin)      2.73192
 Rotational constant (GHZ):          56.923965
 Zero-point vibrational energy      13212.9 (Joules/Mol)
                                    3.15796 (Kcal/Mol)
 Vibrational temperatures:   3178.29
          (Kelvin)
 
 Zero-point correction=                           0.005033 (Hartree/Particle)
 Thermal correction to Energy=                    0.007393
 Thermal correction to Enthalpy=                  0.008337
 Thermal correction to Gibbs Free Energy=        -0.014106
 Sum of electronic and zero-point Energies=           -113.304421
 Sum of electronic and thermal Energies=              -113.302060
 Sum of electronic and thermal Enthalpies=            -113.301116
 Sum of electronic and thermal Free Energies=         -113.323559
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    4.639              4.973             47.236
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             35.923
 Rotational               0.592              1.987             11.312
 Vibrational              3.158              0.005              0.001
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.307789D+07          6.488253         14.939756
 Total V=0       0.635406D+09          8.803052         20.269775
 Vib (Bot)       0.484409D-02         -2.314788         -5.329996
 Vib (V=0)       0.100002D+01          0.000010          0.000023
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.582202D+07          6.765074         15.577158
 Rotational      0.109136D+03          2.037967          4.692593
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003498    0.000000173   -0.000000048
      2        8          -0.000003498   -0.000000173    0.000000048
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000003498 RMS     0.000002022
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000003503 RMS     0.000003503
 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
           R1           1.26613
 ITU=  0
     Eigenvalues ---    1.26613
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00000196 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 6.94D-18 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.15039   0.00000   0.00000   0.00000   0.00000   2.15039
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000001     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-4.844559D-12
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1379         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-SKCH-232A-029|Freq|RB3LYP|6-31G(d,p)|C1O1|SJL121
 8|14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY
 P/6-31G(d,p) Freq||co optimisation||0,1|C,-4.5341298125,1.5816770077,0
 .038654812|O,-3.3976864275,1.6378730423,0.023041028||Version=EM64W-G09
 RevD.01|State=1-SG|HF=-113.3094531|RMSD=1.688e-010|RMSF=2.022e-006|Zer
 oPoint=0.0050325|Thermal=0.0073932|Dipole=0.0235253,0.0011633,-0.00032
 32|DipoleDeriv=0.689491,0.0346361,-0.0096235,0.0346361,-0.0092371,-0.0
 004759,-0.0096235,-0.0004759,-0.0108176,-0.689491,-0.0346361,0.0096235
 ,-0.0346361,0.0092371,0.0004759,0.0096235,0.0004759,0.0108176|Polar=12
 .5945953,0.2281527,7.9919819,-0.0633911,-0.0031346,7.981571|PG=C*V [C*
 (C1O1)]|NImag=0||1.26279954,0.06244419,0.00308844,-0.01734980,-0.00085
 793,0.00023901,-1.26279954,-0.06244419,0.01734980,1.26279954,-0.062444
 19,-0.00308844,0.00085793,0.06244419,0.00308844,0.01734980,0.00085793,
 -0.00023901,-0.01734980,-0.00085793,0.00023901||-0.00000350,-0.0000001
 7,0.00000005,0.00000350,0.00000017,-0.00000005|||@


 IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR
 OR YOU ARE NOT. -- ADAM OSBORNE
 Job cpu time:       0 days  0 hours  0 minutes 28.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 14 15:18:05 2019.