Entering Gaussian System, Link 0=g03
 Input=a0005.gjf
 Output=a0005.log
 Initial command:
 l1.exe .\gxx.inp a0005.log /scrdir=.\
 Entering Link 1 = l1.exe PID=      5556.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
                  All Rights Reserved.
  
 This is the Gaussian(R) 03 program.  It is based on the
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
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 The following legend is applicable only to US Government
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 Use, reproduction and disclosure by the US Government is subject
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 03, Revision B.04,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, 
 K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, 
 V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, 
 G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, 
 R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, 
 H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, 
 C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, 
 A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, 
 K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, 
 V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, 
 O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
 J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, 
 J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, 
 I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 
 B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, 
 Gaussian, Inc., Pittsburgh PA, 2003.
 
 *********************************************
 Gaussian 03:  x86-Win32-G03RevB.04 2-Jun-2003
                  17-Dec-2010 
 *********************************************
 %nproc=1
 Will use up to    1 processors via shared memory.
 ------------------------------------------
 # b3lyp/6-31g* pop=full gfprint freq=raman
 ------------------------------------------
 1/10=4,30=1,38=1121/1,3,6;
 2/17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3;
 4/69=2/1;
 5/5=2,38=5/2;
 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=3,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/38=1120/6(3);
 7/8=1,25=1,44=-1/16;
 1/10=4,30=1,38=1120/3;
 99//99;
 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3;
 4/5=5,16=3,69=2/1;
 5/5=2,38=5/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=101,13=10/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/7=1,10=1/16;
 1/38=1120/6(-8);
 7/8=1,25=1,44=-1/16;
 1/10=4,30=1,38=1120/3;
 99//99;
 ------------------------------------
 Chlorocyanogen ( Cyanogen chloride )
 ------------------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 N                    -1.82435  -0.00026   0. 
 C                    -0.66104  -0.0001    0. 
 Cl                    0.98451   0.00014   0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 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

 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 Differentiate once with respect to electric field.
 Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units.
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          7             0       -1.824348   -0.000265    0.000000
    2          6             0       -0.661041   -0.000096    0.000000
    3         17             0        0.984511    0.000143    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  C    1.163307   0.000000
     3  Cl   2.808859   1.645552   0.000000
 Stoichiometry    CClN
 Framework group  C*V[C*(NCCl)]
 Deg. of freedom     2
 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          7             0        0.000000    0.000000   -1.824348
    2          6             0        0.000000    0.000000   -0.661041
    3         17             0        0.000000    0.000000    0.984511
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      5.8951026      5.8951026
 Standard basis: 6-31G(d) (6D, 7F)
 AO basis set:
 Atom N1       Shell     1 S   6     bf    1 -     1          0.000000000000          0.000000000000         -3.447518517346
      0.4173511460D+04  0.1834772160D-02
      0.6274579110D+03  0.1399462700D-01
      0.1429020930D+03  0.6858655181D-01
      0.4023432930D+02  0.2322408730D+00
      0.1282021290D+02  0.4690699481D+00
      0.4390437010D+01  0.3604551991D+00
 Atom N1       Shell     2 SP   3    bf    2 -     5          0.000000000000          0.000000000000         -3.447518517346
      0.1162636186D+02 -0.1149611817D+00  0.6757974388D-01
      0.2716279807D+01 -0.1691174786D+00  0.3239072959D+00
      0.7722183966D+00  0.1145851947D+01  0.7408951398D+00
 Atom N1       Shell     3 SP   1    bf    6 -     9          0.000000000000          0.000000000000         -3.447518517346
      0.2120314975D+00  0.1000000000D+01  0.1000000000D+01
 Atom N1       Shell     4 D   1     bf   10 -    15          0.000000000000          0.000000000000         -3.447518517346
      0.8000000000D+00  0.1000000000D+01
 Atom C2       Shell     5 S   6     bf   16 -    16          0.000000000000          0.000000000000         -1.249187396626
      0.3047524880D+04  0.1834737132D-02
      0.4573695180D+03  0.1403732281D-01
      0.1039486850D+03  0.6884262226D-01
      0.2921015530D+02  0.2321844432D+00
      0.9286662960D+01  0.4679413484D+00
      0.3163926960D+01  0.3623119853D+00
 Atom C2       Shell     6 SP   3    bf   17 -    20          0.000000000000          0.000000000000         -1.249187396626
      0.7868272350D+01 -0.1193324198D+00  0.6899906659D-01
      0.1881288540D+01 -0.1608541517D+00  0.3164239610D+00
      0.5442492580D+00  0.1143456438D+01  0.7443082909D+00
 Atom C2       Shell     7 SP   1    bf   21 -    24          0.000000000000          0.000000000000         -1.249187396626
      0.1687144782D+00  0.1000000000D+01  0.1000000000D+01
 Atom C2       Shell     8 D   1     bf   25 -    30          0.000000000000          0.000000000000         -1.249187396626
      0.8000000000D+00  0.1000000000D+01
 Atom Cl3      Shell     9 S   6     bf   31 -    31          0.000000000000          0.000000000000          1.860456117716
      0.2518010000D+05  0.1832959848D-02
      0.3780350000D+04  0.1403419883D-01
      0.8604740000D+03  0.6909739426D-01
      0.2421450000D+03  0.2374519803D+00
      0.7733490000D+02  0.4830339599D+00
      0.2624700000D+02  0.3398559718D+00
 Atom Cl3      Shell    10 SP   6    bf   32 -    35          0.000000000000          0.000000000000          1.860456117716
      0.4917650000D+03 -0.2297391417D-02  0.3989400879D-02
      0.1169840000D+03 -0.3071371894D-01  0.3031770668D-01
      0.3741530000D+02 -0.1125280694D+00  0.1298800286D+00
      0.1378340000D+02  0.4501632776D-01  0.3279510723D+00
      0.5452150000D+01  0.5893533634D+00  0.4535271000D+00
      0.2225880000D+01  0.4652062868D+00  0.2521540556D+00
 Atom Cl3      Shell    11 SP   3    bf   36 -    39          0.000000000000          0.000000000000          1.860456117716
      0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
      0.1144270000D+01  0.6158925141D-01  0.3235723331D+00
      0.4203770000D+00  0.1060184328D+01  0.7435077653D+00
 Atom Cl3      Shell    12 SP   1    bf   40 -    43          0.000000000000          0.000000000000          1.860456117716
      0.1426570000D+00  0.1000000000D+01  0.1000000000D+01
 Atom Cl3      Shell    13 D   1     bf   44 -    49          0.000000000000          0.000000000000          1.860456117716
      0.7500000000D+00  0.1000000000D+01
 There are    26 symmetry adapted basis functions of A1  symmetry.
 There are     3 symmetry adapted basis functions of A2  symmetry.
 There are    10 symmetry adapted basis functions of B1  symmetry.
 There are    10 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    15 alpha electrons       15 beta electrons
       nuclear repulsion energy        74.3256869402 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T  NBF=    26     3    10    10
 NBsUse=    49 1.00D-06 NBFU=    26     3    10    10
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG)
                 (SG) (PI) (PI) (PI) (PI)
       Virtual   (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
                 (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
                 (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA)
                 (PI) (PI) (SG) (SG) (SG) (SG) (SG)
 The electronic state of the initial guess is 1-SG.
 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.
 Keep R1 integrals in memory in canonical form, NReq=     1291486.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -553.008296437     A.U. after   13 cycles
             Convg  =    0.3362D-08             -V/T =  2.0041
             S**2   =   0.0000
 Range of M.O.s used for correlation:     1    49
 NBasis=    49 NAE=    15 NBE=    15 NFC=     0 NFV=     0
 NROrb=     49 NOA=    15 NOB=    15 NVA=    34 NVB=    34
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    4 centers at a time, making    1 passes doing MaxLOS=2.
 FoFDir/FoFCou used for L=0 through L=2.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Store integrals in memory, NReq=     1181452.
          There are  12 degrees of freedom in the 1st order CPHF.
     9 vectors were produced by pass  0.
 AX will form   9 AO Fock derivatives at one time.
     9 vectors were produced by pass  1.
     9 vectors were produced by pass  2.
     9 vectors were produced by pass  3.
     9 vectors were produced by pass  4.
     9 vectors were produced by pass  5.
     5 vectors were produced by pass  6.
     1 vectors were produced by pass  7.
 Inv2:  IOpt= 1 Iter= 1 AM= 9.06D-16 Conv= 1.00D-12.
 Inverted reduced A of dimension   60 with in-core refinement.
 Isotropic polarizability for W=    0.000000       21.61 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG)
                 (PI) (PI) (SG) (PI) (PI)
       Virtual   (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
                 (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
                 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
                 (PI) (PI) (SG) (SG) (SG) (SG) (SG)
 The electronic state is 1-SG.
 Alpha  occ. eigenvalues -- -101.63686 -14.36823 -10.29640  -9.55187  -7.31713
 Alpha  occ. eigenvalues --   -7.30535  -7.30535  -0.96488  -0.90658  -0.58072
 Alpha  occ. eigenvalues --   -0.43983  -0.43983  -0.39057  -0.33626  -0.33626
 Alpha virt. eigenvalues --   -0.01491   0.01595   0.01595   0.17506   0.34173
 Alpha virt. eigenvalues --    0.39977   0.39977   0.52637   0.53288   0.53288
 Alpha virt. eigenvalues --    0.65699   0.73938   0.73938   0.76586   0.79092
 Alpha virt. eigenvalues --    0.79092   0.87668   0.87668   0.94386   1.20841
 Alpha virt. eigenvalues --    1.48566   1.48783   1.48783   1.58836   1.58836
 Alpha virt. eigenvalues --    1.92806   1.92807   2.56610   2.56610   2.60067
 Alpha virt. eigenvalues --    2.97798   3.83113   4.00634   4.39852
     Molecular Orbital Coefficients
                           1         2         3         4         5
                        (SG)--O   (SG)--O   (SG)--O   (SG)--O   (SG)--O
     EIGENVALUES --  -101.63686 -14.36823 -10.29640  -9.55187  -7.31713
   1 1   N  1S          0.00000   0.99280  -0.00047   0.00028  -0.00059
   2        2S          0.00003   0.03453   0.00034   0.00112  -0.00252
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00011   0.00229   0.00004   0.00026  -0.00074
   6        3S          0.00062   0.00569  -0.00775  -0.01062   0.02420
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00021   0.00084  -0.00284  -0.00358   0.00739
  10        4XX        -0.00003  -0.00830   0.00017   0.00055  -0.00103
  11        4YY        -0.00003  -0.00830   0.00017   0.00055  -0.00103
  12        4ZZ         0.00006  -0.00700   0.00052   0.00057  -0.00149
  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   C  1S          0.00000   0.00006   0.99259  -0.00024   0.00004
  17        2S          0.00016   0.00019   0.04932   0.00017  -0.00165
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00011   0.00079   0.00120  -0.00054   0.00050
  21        3S         -0.00039  -0.00186  -0.00525   0.00805  -0.00976
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00052   0.00165  -0.00882  -0.00678   0.02054
  25        4XX         0.00000   0.00007  -0.01020  -0.00016  -0.00026
  26        4YY         0.00000   0.00007  -0.01020  -0.00016  -0.00026
  27        4ZZ        -0.00028  -0.00149  -0.00871  -0.00119   0.00296
  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
  31 3   Cl 1S          0.99600  -0.00001  -0.00003  -0.28467  -0.00230
  32        2S          0.01517   0.00001   0.00002   1.02224   0.00840
  33        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  35        2PZ        -0.00006   0.00004  -0.00008  -0.00759   0.99019
  36        3S         -0.02108  -0.00032   0.00035   0.07365   0.00058
  37        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  39        3PZ         0.00003  -0.00014   0.00009  -0.00183   0.03201
  40        4S          0.00138  -0.00044   0.00626  -0.01050  -0.00939
  41        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
  43        4PZ         0.00008   0.00022  -0.00349   0.00035  -0.00331
  44        5XX         0.00758   0.00007  -0.00028  -0.01661   0.00023
  45        5YY         0.00758   0.00007  -0.00028  -0.01661   0.00023
  46        5ZZ         0.00761   0.00036  -0.00075  -0.01536  -0.00308
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                        (PI)--O   (PI)--O   (SG)--O   (SG)--O   (SG)--O
     EIGENVALUES --    -7.30535  -7.30535  -0.96488  -0.90658  -0.58072
   1 1   N  1S          0.00000   0.00000  -0.10365   0.15467  -0.05556
   2        2S          0.00000   0.00000   0.20313  -0.31242   0.12018
   3        2PX        -0.00012   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.00012   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.11804  -0.16806  -0.00261
   6        3S          0.00000   0.00000   0.25790  -0.33968   0.14789
   7        3PX        -0.00039   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000  -0.00039   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.05698  -0.06170  -0.00305
  10        4XX         0.00000   0.00000  -0.01037   0.01561  -0.00455
  11        4YY         0.00000   0.00000  -0.01037   0.01561  -0.00455
  12        4ZZ         0.00000   0.00000   0.00418  -0.00950  -0.00091
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ        -0.00029   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000  -0.00029   0.00000   0.00000   0.00000
  16 2   C  1S          0.00000   0.00000  -0.14425   0.07314   0.10093
  17        2S          0.00000   0.00000   0.28137  -0.13275  -0.22373
  18        2PX        -0.00032   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000  -0.00032   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -0.01242   0.28704  -0.26591
  21        3S          0.00000   0.00000   0.11064  -0.01757  -0.26475
  22        3PX         0.00131   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00131   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.10961  -0.06063  -0.08104
  25        4XX         0.00000   0.00000  -0.01830   0.01024   0.00666
  26        4YY         0.00000   0.00000  -0.01830   0.01024   0.00666
  27        4ZZ         0.00000   0.00000   0.02413   0.00364  -0.01473
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ        -0.00072   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000  -0.00072   0.00000   0.00000   0.00000
  31 3   Cl 1S          0.00000   0.00000   0.05830   0.05177   0.03622
  32        2S          0.00000   0.00000  -0.26022  -0.23058  -0.16617
  33        2PX         0.99116   0.00000   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.99116   0.00000   0.00000   0.00000
  35        2PZ         0.00000   0.00000   0.05136   0.02636  -0.21123
  36        3S          0.00000   0.00000   0.52708   0.47696   0.34912
  37        3PX         0.02805   0.00000   0.00000   0.00000   0.00000
  38        3PY         0.00000   0.02805   0.00000   0.00000   0.00000
  39        3PZ         0.00000   0.00000  -0.11859  -0.06575   0.52617
  40        4S          0.00000   0.00000   0.10880   0.20159   0.27763
  41        4PX        -0.00791   0.00000   0.00000   0.00000   0.00000
  42        4PY         0.00000  -0.00791   0.00000   0.00000   0.00000
  43        4PZ         0.00000   0.00000   0.02343  -0.02298   0.11431
  44        5XX         0.00000   0.00000  -0.01698  -0.01163   0.01647
  45        5YY         0.00000   0.00000  -0.01698  -0.01163   0.01647
  46        5ZZ         0.00000   0.00000   0.02794   0.01268  -0.06103
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ        -0.00047   0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000  -0.00047   0.00000   0.00000   0.00000
                          11        12        13        14        15
                        (PI)--O   (PI)--O   (SG)--O   (PI)--O   (PI)--O
     EIGENVALUES --    -0.43983  -0.43983  -0.39057  -0.33626  -0.33626
   1 1   N  1S          0.00000   0.00000   0.12184   0.00000   0.00000
   2        2S          0.00000   0.00000  -0.26139   0.00000   0.00000
   3        2PX         0.00000   0.21231   0.00000   0.00000  -0.41464
   4        2PY         0.21231   0.00000   0.00000  -0.41464   0.00000
   5        2PZ         0.00000   0.00000   0.49444   0.00000   0.00000
   6        3S          0.00000   0.00000  -0.45199   0.00000   0.00000
   7        3PX         0.00000   0.08970   0.00000   0.00000  -0.24629
   8        3PY         0.08970   0.00000   0.00000  -0.24629   0.00000
   9        3PZ         0.00000   0.00000   0.26183   0.00000   0.00000
  10        4XX         0.00000   0.00000  -0.00393   0.00000   0.00000
  11        4YY         0.00000   0.00000  -0.00393   0.00000   0.00000
  12        4ZZ         0.00000   0.00000   0.04701   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.02039   0.00000   0.00000  -0.02811
  15        4YZ         0.02039   0.00000   0.00000  -0.02811   0.00000
  16 2   C  1S          0.00000   0.00000  -0.07966   0.00000   0.00000
  17        2S          0.00000   0.00000   0.17166   0.00000   0.00000
  18        2PX         0.00000   0.31392   0.00000   0.00000  -0.30214
  19        2PY         0.31392   0.00000   0.00000  -0.30214   0.00000
  20        2PZ         0.00000   0.00000  -0.21786   0.00000   0.00000
  21        3S          0.00000   0.00000   0.14141   0.00000   0.00000
  22        3PX         0.00000   0.16806   0.00000   0.00000  -0.17343
  23        3PY         0.16806   0.00000   0.00000  -0.17343   0.00000
  24        3PZ         0.00000   0.00000   0.05004   0.00000   0.00000
  25        4XX         0.00000   0.00000  -0.00438   0.00000   0.00000
  26        4YY         0.00000   0.00000  -0.00438   0.00000   0.00000
  27        4ZZ         0.00000   0.00000  -0.02609   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01099   0.00000   0.00000   0.03158
  30        4YZ         0.01099   0.00000   0.00000   0.03158   0.00000
  31 3   Cl 1S          0.00000   0.00000  -0.00069   0.00000   0.00000
  32        2S          0.00000   0.00000   0.00086   0.00000   0.00000
  33        2PX         0.00000  -0.22249   0.00000   0.00000  -0.18238
  34        2PY        -0.22249   0.00000   0.00000  -0.18238   0.00000
  35        2PZ         0.00000   0.00000  -0.06364   0.00000   0.00000
  36        3S          0.00000   0.00000  -0.01438   0.00000   0.00000
  37        3PX         0.00000   0.57152   0.00000   0.00000   0.47834
  38        3PY         0.57152   0.00000   0.00000   0.47834   0.00000
  39        3PZ         0.00000   0.00000   0.16929   0.00000   0.00000
  40        4S          0.00000   0.00000  -0.03621   0.00000   0.00000
  41        4PX         0.00000   0.24882   0.00000   0.00000   0.26624
  42        4PY         0.24882   0.00000   0.00000   0.26624   0.00000
  43        4PZ         0.00000   0.00000   0.09649   0.00000   0.00000
  44        5XX         0.00000   0.00000   0.00320   0.00000   0.00000
  45        5YY         0.00000   0.00000   0.00320   0.00000   0.00000
  46        5ZZ         0.00000   0.00000  -0.00647   0.00000   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000  -0.03930   0.00000   0.00000   0.01253
  49        5YZ        -0.03930   0.00000   0.00000   0.01253   0.00000
                          16        17        18        19        20
                        (SG)--V   (PI)--V   (PI)--V   (SG)--V   (SG)--V
     EIGENVALUES --    -0.01491   0.01595   0.01595   0.17506   0.34173
   1 1   N  1S          0.03693   0.00000   0.00000  -0.09402  -0.02329
   2        2S         -0.09643   0.00000   0.00000   0.02648   0.07705
   3        2PX         0.00000   0.00000  -0.46327   0.00000   0.00000
   4        2PY         0.00000  -0.46327   0.00000   0.00000   0.00000
   5        2PZ        -0.20704   0.00000   0.00000   0.09346   0.05250
   6        3S         -0.27439   0.00000   0.00000   3.43355   0.58186
   7        3PX         0.00000   0.00000  -0.58337   0.00000   0.00000
   8        3PY         0.00000  -0.58337   0.00000   0.00000   0.00000
   9        3PZ        -0.25744   0.00000   0.00000   1.29827   0.24815
  10        4XX         0.00694   0.00000   0.00000  -0.05374  -0.00001
  11        4YY         0.00694   0.00000   0.00000  -0.05374  -0.00001
  12        4ZZ        -0.01251   0.00000   0.00000  -0.00749   0.01566
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00666   0.00000   0.00000
  15        4YZ         0.00000   0.00666   0.00000   0.00000   0.00000
  16 2   C  1S         -0.13230   0.00000   0.00000  -0.00786   0.02587
  17        2S          0.21667   0.00000   0.00000   0.13635  -0.14675
  18        2PX         0.00000   0.00000   0.47877   0.00000   0.00000
  19        2PY         0.00000   0.47877   0.00000   0.00000   0.00000
  20        2PZ         0.35149   0.00000   0.00000   0.10186  -0.11166
  21        3S          1.53381   0.00000   0.00000  -1.30598  -0.30419
  22        3PX         0.00000   0.00000   0.64775   0.00000   0.00000
  23        3PY         0.00000   0.64775   0.00000   0.00000   0.00000
  24        3PZ         0.33139   0.00000   0.00000   3.38351   0.62311
  25        4XX         0.00027   0.00000   0.00000  -0.01821  -0.01323
  26        4YY         0.00027   0.00000   0.00000  -0.01821  -0.01323
  27        4ZZ        -0.02548   0.00000   0.00000   0.05915  -0.01109
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.04865   0.00000   0.00000
  30        4YZ         0.00000   0.04865   0.00000   0.00000   0.00000
  31 3   Cl 1S         -0.02919   0.00000   0.00000   0.02384  -0.05560
  32        2S          0.12879   0.00000   0.00000   0.00569   0.07086
  33        2PX         0.00000   0.00000   0.07632   0.00000   0.00000
  34        2PY         0.00000   0.07632   0.00000   0.00000   0.00000
  35        2PZ        -0.18768   0.00000   0.00000   0.07035   0.18803
  36        3S         -0.32801   0.00000   0.00000   0.56941  -1.12359
  37        3PX         0.00000   0.00000  -0.21224   0.00000   0.00000
  38        3PY         0.00000  -0.21224   0.00000   0.00000   0.00000
  39        3PZ         0.51548   0.00000   0.00000  -0.24150  -0.68121
  40        4S         -0.61427   0.00000   0.00000  -2.60307   1.14671
  41        4PX         0.00000   0.00000  -0.22440   0.00000   0.00000
  42        4PY         0.00000  -0.22440   0.00000   0.00000   0.00000
  43        4PZ         0.90227   0.00000   0.00000   1.74632   0.79360
  44        5XX        -0.06192   0.00000   0.00000  -0.02199  -0.03931
  45        5YY        -0.06192   0.00000   0.00000  -0.02199  -0.03931
  46        5ZZ         0.13830   0.00000   0.00000   0.19237  -0.15964
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000  -0.11144   0.00000   0.00000
  49        5YZ         0.00000  -0.11144   0.00000   0.00000   0.00000
                          21        22        23        24        25
                        (PI)--V   (PI)--V   (SG)--V   (PI)--V   (PI)--V
     EIGENVALUES --     0.39977   0.39977   0.52637   0.53288   0.53288
   1 1   N  1S          0.00000   0.00000   0.08417   0.00000   0.00000
   2        2S          0.00000   0.00000  -0.30013   0.00000   0.00000
   3        2PX         0.00000  -0.05574   0.00000   0.00000  -0.18663
   4        2PY        -0.05574   0.00000   0.00000  -0.18663   0.00000
   5        2PZ         0.00000   0.00000   0.29366   0.00000   0.00000
   6        3S          0.00000   0.00000  -3.07376   0.00000   0.00000
   7        3PX         0.00000   0.08864   0.00000   0.00000   0.00162
   8        3PY         0.08864   0.00000   0.00000   0.00162   0.00000
   9        3PZ         0.00000   0.00000  -1.88550   0.00000   0.00000
  10        4XX         0.00000   0.00000  -0.00328   0.00000   0.00000
  11        4YY         0.00000   0.00000  -0.00328   0.00000   0.00000
  12        4ZZ         0.00000   0.00000  -0.14941   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01660   0.00000   0.00000  -0.07245
  15        4YZ        -0.01660   0.00000   0.00000  -0.07245   0.00000
  16 2   C  1S          0.00000   0.00000   0.03818   0.00000   0.00000
  17        2S          0.00000   0.00000  -0.20436   0.00000   0.00000
  18        2PX         0.00000  -0.20474   0.00000   0.00000  -0.94652
  19        2PY        -0.20474   0.00000   0.00000  -0.94652   0.00000
  20        2PZ         0.00000   0.00000  -0.17579   0.00000   0.00000
  21        3S          0.00000   0.00000   3.28457   0.00000   0.00000
  22        3PX         0.00000  -0.03652   0.00000   0.00000   1.21456
  23        3PY        -0.03652   0.00000   0.00000   1.21456   0.00000
  24        3PZ         0.00000   0.00000  -2.53104   0.00000   0.00000
  25        4XX         0.00000   0.00000  -0.04899   0.00000   0.00000
  26        4YY         0.00000   0.00000  -0.04899   0.00000   0.00000
  27        4ZZ         0.00000   0.00000   0.16126   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.03390   0.00000   0.00000   0.05377
  30        4YZ        -0.03390   0.00000   0.00000   0.05377   0.00000
  31 3   Cl 1S          0.00000   0.00000   0.02699   0.00000   0.00000
  32        2S          0.00000   0.00000  -0.01087   0.00000   0.00000
  33        2PX         0.00000   0.28302   0.00000   0.00000  -0.04448
  34        2PY         0.28302   0.00000   0.00000  -0.04448   0.00000
  35        2PZ         0.00000   0.00000   0.18429   0.00000   0.00000
  36        3S          0.00000   0.00000   0.62351   0.00000   0.00000
  37        3PX         0.00000  -1.10896   0.00000   0.00000   0.18902
  38        3PY        -1.10896   0.00000   0.00000   0.18902   0.00000
  39        3PZ         0.00000   0.00000  -0.78922   0.00000   0.00000
  40        4S          0.00000   0.00000  -0.15221   0.00000   0.00000
  41        4PX         0.00000   1.26463   0.00000   0.00000  -0.54541
  42        4PY         1.26463   0.00000   0.00000  -0.54541   0.00000
  43        4PZ         0.00000   0.00000   0.65176   0.00000   0.00000
  44        5XX         0.00000   0.00000   0.00067   0.00000   0.00000
  45        5YY         0.00000   0.00000   0.00067   0.00000   0.00000
  46        5ZZ         0.00000   0.00000   0.12904   0.00000   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.10461   0.00000   0.00000  -0.24119
  49        5YZ         0.10461   0.00000   0.00000  -0.24119   0.00000
                          26        27        28        29        30
                        (SG)--V   (PI)--V   (PI)--V   (SG)--V  (DLTA)--
     EIGENVALUES --     0.65699   0.73938   0.73938   0.76586   0.79092
   1 1   N  1S         -0.05390   0.00000   0.00000  -0.03248   0.00000
   2        2S          0.02676   0.00000   0.00000   0.04777   0.00000
   3        2PX         0.00000   0.00000  -0.82978   0.00000   0.00000
   4        2PY         0.00000  -0.82978   0.00000   0.00000   0.00000
   5        2PZ        -0.18720   0.00000   0.00000   0.63841   0.00000
   6        3S          0.00275   0.00000   0.00000  -0.60526   0.00000
   7        3PX         0.00000   0.00000   0.98495   0.00000   0.00000
   8        3PY         0.00000   0.98495   0.00000   0.00000   0.00000
   9        3PZ         1.17507   0.00000   0.00000  -0.53028   0.00000
  10        4XX         0.05245   0.00000   0.00000   0.01268   0.00000
  11        4YY         0.05245   0.00000   0.00000   0.01268   0.00000
  12        4ZZ        -0.11592   0.00000   0.00000  -0.18778   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00521
  14        4XZ         0.00000   0.00000  -0.00029   0.00000   0.00000
  15        4YZ         0.00000  -0.00029   0.00000   0.00000   0.00000
  16 2   C  1S          0.02926   0.00000   0.00000   0.09308   0.00000
  17        2S         -0.84073   0.00000   0.00000   0.54623   0.00000
  18        2PX         0.00000   0.00000   0.14973   0.00000   0.00000
  19        2PY         0.00000   0.14973   0.00000   0.00000   0.00000
  20        2PZ         0.61480   0.00000   0.00000   0.67657   0.00000
  21        3S         -0.13967   0.00000   0.00000  -1.94012   0.00000
  22        3PX         0.00000   0.00000  -0.30687   0.00000   0.00000
  23        3PY         0.00000  -0.30687   0.00000   0.00000   0.00000
  24        3PZ        -1.03388   0.00000   0.00000  -2.06023   0.00000
  25        4XX        -0.05459   0.00000   0.00000  -0.04943   0.00000
  26        4YY        -0.05459   0.00000   0.00000  -0.04943   0.00000
  27        4ZZ         0.00592   0.00000   0.00000   0.26281   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.05733
  29        4XZ         0.00000   0.00000  -0.02934   0.00000   0.00000
  30        4YZ         0.00000  -0.02934   0.00000   0.00000   0.00000
  31 3   Cl 1S          0.00617   0.00000   0.00000  -0.02751   0.00000
  32        2S         -0.00659   0.00000   0.00000   0.01592   0.00000
  33        2PX         0.00000   0.00000  -0.03521   0.00000   0.00000
  34        2PY         0.00000  -0.03521   0.00000   0.00000   0.00000
  35        2PZ         0.05139   0.00000   0.00000  -0.09514   0.00000
  36        3S          0.13006   0.00000   0.00000  -0.64629   0.00000
  37        3PX         0.00000   0.00000   0.13781   0.00000   0.00000
  38        3PY         0.00000   0.13781   0.00000   0.00000   0.00000
  39        3PZ        -0.23841   0.00000   0.00000   0.31428   0.00000
  40        4S          0.41051   0.00000   0.00000   2.44671   0.00000
  41        4PX         0.00000   0.00000  -0.08056   0.00000   0.00000
  42        4PY         0.00000  -0.08056   0.00000   0.00000   0.00000
  43        4PZ        -0.07621   0.00000   0.00000  -1.61226   0.00000
  44        5XX        -0.04011   0.00000   0.00000  -0.17721   0.00000
  45        5YY        -0.04011   0.00000   0.00000  -0.17721   0.00000
  46        5ZZ         0.10966   0.00000   0.00000   0.29381   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.99694
  48        5XZ         0.00000   0.00000   0.55087   0.00000   0.00000
  49        5YZ         0.00000   0.55087   0.00000   0.00000   0.00000
                          31        32        33        34        35
                       (DLTA)--   (PI)--V   (PI)--V   (SG)--V   (SG)--V
     EIGENVALUES --     0.79092   0.87668   0.87668   0.94386   1.20841
   1 1   N  1S          0.00000   0.00000   0.00000  -0.01246  -0.06664
   2        2S          0.00000   0.00000   0.00000   0.38979  -0.17876
   3        2PX         0.00000   0.00000   0.44160   0.00000   0.00000
   4        2PY         0.00000   0.44160   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.26267   0.60970
   6        3S          0.00000   0.00000   0.00000   0.02599   3.71633
   7        3PX         0.00000   0.00000  -1.05392   0.00000   0.00000
   8        3PY         0.00000  -1.05392   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000  -0.32052   0.76285
  10        4XX         0.00451   0.00000   0.00000   0.05565  -0.00363
  11        4YY        -0.00451   0.00000   0.00000   0.05565  -0.00363
  12        4ZZ         0.00000   0.00000   0.00000   0.03353  -0.20083
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.04808   0.00000   0.00000
  15        4YZ         0.00000   0.04808   0.00000   0.00000   0.00000
  16 2   C  1S          0.00000   0.00000   0.00000   0.02795  -0.03651
  17        2S          0.00000   0.00000   0.00000  -1.30256  -0.87203
  18        2PX         0.00000   0.00000  -0.35472   0.00000   0.00000
  19        2PY         0.00000  -0.35472   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000  -0.46962   0.35645
  21        3S          0.00000   0.00000   0.00000   2.44344   0.79099
  22        3PX         0.00000   0.00000   1.16371   0.00000   0.00000
  23        3PY         0.00000   1.16371   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   1.94958   4.20484
  25        4XX         0.04965   0.00000   0.00000  -0.11156   0.00037
  26        4YY        -0.04965   0.00000   0.00000  -0.11156   0.00037
  27        4ZZ         0.00000   0.00000   0.00000   0.00030  -0.09495
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.21873   0.00000   0.00000
  30        4YZ         0.00000  -0.21873   0.00000   0.00000   0.00000
  31 3   Cl 1S          0.00000   0.00000   0.00000  -0.00111   0.00194
  32        2S          0.00000   0.00000   0.00000   0.01167   0.05904
  33        2PX         0.00000   0.00000  -0.04205   0.00000   0.00000
  34        2PY         0.00000  -0.04205   0.00000   0.00000   0.00000
  35        2PZ         0.00000   0.00000   0.00000  -0.05900  -0.09477
  36        3S          0.00000   0.00000   0.00000   0.01782   0.21458
  37        3PX         0.00000   0.00000   0.17624   0.00000   0.00000
  38        3PY         0.00000   0.17624   0.00000   0.00000   0.00000
  39        3PZ         0.00000   0.00000   0.00000   0.36248   0.45878
  40        4S          0.00000   0.00000   0.00000  -1.66278  -3.18503
  41        4PX         0.00000   0.00000  -0.50048   0.00000   0.00000
  42        4PY         0.00000  -0.50048   0.00000   0.00000   0.00000
  43        4PZ         0.00000   0.00000   0.00000   0.71311   1.78011
  44        5XX         0.86338   0.00000   0.00000  -0.25856   0.43425
  45        5YY        -0.86338   0.00000   0.00000  -0.25856   0.43425
  46        5ZZ         0.00000   0.00000   0.00000   0.46164  -0.83289
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.73573   0.00000   0.00000
  49        5YZ         0.00000   0.73573   0.00000   0.00000   0.00000
                          36        37        38        39        40
                        (SG)--V  (DLTA)--  (DLTA)--   (PI)--V   (PI)--V
     EIGENVALUES --     1.48566   1.48783   1.48783   1.58836   1.58836
   1 1   N  1S         -0.08828   0.00000   0.00000   0.00000   0.00000
   2        2S         -1.90304   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.26627
   4        2PY         0.00000   0.00000   0.00000   0.26627   0.00000
   5        2PZ        -0.07345   0.00000   0.00000   0.00000   0.00000
   6        3S          9.08557   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000  -0.16959
   8        3PY         0.00000   0.00000   0.00000  -0.16959   0.00000
   9        3PZ         3.13286   0.00000   0.00000   0.00000   0.00000
  10        4XX        -0.16272   0.00000   0.50108   0.00000   0.00000
  11        4YY        -0.16272   0.00000  -0.50108   0.00000   0.00000
  12        4ZZ        -0.25636   0.00000   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.57859   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000  -0.57981
  15        4YZ         0.00000   0.00000   0.00000  -0.57981   0.00000
  16 2   C  1S         -0.02730   0.00000   0.00000   0.00000   0.00000
  17        2S         -0.31834   0.00000   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.16615
  19        2PY         0.00000   0.00000   0.00000   0.16615   0.00000
  20        2PZ        -0.37629   0.00000   0.00000   0.00000   0.00000
  21        3S         -5.02534   0.00000   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.17105
  23        3PY         0.00000   0.00000   0.00000   0.17105   0.00000
  24        3PZ         5.66421   0.00000   0.00000   0.00000   0.00000
  25        4XX         0.14886   0.00000   0.63636   0.00000   0.00000
  26        4YY         0.14886   0.00000  -0.63636   0.00000   0.00000
  27        4ZZ        -0.28778   0.00000   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.73480   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.61040
  30        4YZ         0.00000   0.00000   0.00000   0.61040   0.00000
  31 3   Cl 1S         -0.01055   0.00000   0.00000   0.00000   0.00000
  32        2S         -0.03110   0.00000   0.00000   0.00000   0.00000
  33        2PX         0.00000   0.00000   0.00000   0.00000   0.01615
  34        2PY         0.00000   0.00000   0.00000   0.01615   0.00000
  35        2PZ        -0.03840   0.00000   0.00000   0.00000   0.00000
  36        3S         -0.36317   0.00000   0.00000   0.00000   0.00000
  37        3PX         0.00000   0.00000   0.00000   0.00000  -0.03360
  38        3PY         0.00000   0.00000   0.00000  -0.03360   0.00000
  39        3PZ         0.32170   0.00000   0.00000   0.00000   0.00000
  40        4S         -1.47217   0.00000   0.00000   0.00000   0.00000
  41        4PX         0.00000   0.00000   0.00000   0.00000  -0.14236
  42        4PY         0.00000   0.00000   0.00000  -0.14236   0.00000
  43        4PZ         0.55674   0.00000   0.00000   0.00000   0.00000
  44        5XX        -0.15564   0.00000  -0.05883   0.00000   0.00000
  45        5YY        -0.15564   0.00000   0.05883   0.00000   0.00000
  46        5ZZ         0.23692   0.00000   0.00000   0.00000   0.00000
  47        5XY         0.00000  -0.06793   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00000   0.33279
  49        5YZ         0.00000   0.00000   0.00000   0.33279   0.00000
                          41        42        43        44        45
                       (DLTA)--  (DLTA)--   (PI)--V   (PI)--V   (SG)--V
     EIGENVALUES --     1.92806   1.92807   2.56610   2.56610   2.60067
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.07092
   2        2S          0.00000   0.00000   0.00000   0.00000  -1.18048
   3        2PX         0.00000   0.00000   0.00000   0.16335   0.00000
   4        2PY         0.00000   0.00000   0.16335   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.20031
   6        3S          0.00000   0.00000   0.00000   0.00000   4.62587
   7        3PX         0.00000   0.00000   0.00000   0.41251   0.00000
   8        3PY         0.00000   0.00000   0.41251   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   2.11848
  10        4XX         0.00000   0.71760   0.00000   0.00000  -0.48323
  11        4YY         0.00000  -0.71760   0.00000   0.00000  -0.48323
  12        4ZZ         0.00000   0.00000   0.00000   0.00000   0.88077
  13        4XY         0.82862   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   1.06341   0.00000
  15        4YZ         0.00000   0.00000   1.06341   0.00000   0.00000
  16 2   C  1S          0.00000   0.00000   0.00000   0.00000  -0.17095
  17        2S          0.00000   0.00000   0.00000   0.00000  -0.69198
  18        2PX         0.00000   0.00000   0.00000  -0.31284   0.00000
  19        2PY         0.00000   0.00000  -0.31284   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.47542
  21        3S          0.00000   0.00000   0.00000   0.00000  -1.39747
  22        3PX         0.00000   0.00000   0.00000  -0.28800   0.00000
  23        3PY         0.00000   0.00000  -0.28800   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   2.90182
  25        4XX         0.00000  -0.59922   0.00000   0.00000  -0.55489
  26        4YY         0.00000   0.59922   0.00000   0.00000  -0.55489
  27        4ZZ         0.00000   0.00000   0.00000   0.00000   0.43067
  28        4XY        -0.69192   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   1.03361   0.00000
  30        4YZ         0.00000   0.00000   1.03361   0.00000   0.00000
  31 3   Cl 1S          0.00000   0.00000   0.00000   0.00000  -0.02354
  32        2S          0.00000   0.00000   0.00000   0.00000   0.09780
  33        2PX         0.00000   0.00000   0.00000   0.02522   0.00000
  34        2PY         0.00000   0.00000   0.02522   0.00000   0.00000
  35        2PZ         0.00000   0.00000   0.00000   0.00000  -0.09452
  36        3S          0.00000   0.00000   0.00000   0.00000  -0.56079
  37        3PX         0.00000   0.00000   0.00000  -0.08189   0.00000
  38        3PY         0.00000   0.00000  -0.08189   0.00000   0.00000
  39        3PZ         0.00000   0.00000   0.00000   0.00000   0.46105
  40        4S          0.00000   0.00000   0.00000   0.00000  -1.35535
  41        4PX         0.00000   0.00000   0.00000   0.05948   0.00000
  42        4PY         0.00000   0.00000   0.05948   0.00000   0.00000
  43        4PZ         0.00000   0.00000   0.00000   0.00000   0.66036
  44        5XX         0.00000   0.03929   0.00000   0.00000   0.31791
  45        5YY         0.00000  -0.03929   0.00000   0.00000   0.31791
  46        5ZZ         0.00000   0.00000   0.00000   0.00000  -0.16559
  47        5XY         0.04537   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.16412   0.00000
  49        5YZ         0.00000   0.00000   0.16412   0.00000   0.00000
                          46        47        48        49
                        (SG)--V   (SG)--V   (SG)--V   (SG)--V
     EIGENVALUES --     2.97798   3.83113   4.00634   4.39852
   1 1   N  1S          0.01902  -0.47056  -0.27736  -0.05684
   2        2S         -0.25932   0.46889   0.30569  -0.31389
   3        2PX         0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.93844  -0.41023   0.13126  -0.49060
   6        3S         -1.99034   5.95033   4.98111   0.39225
   7        3PX         0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000
   9        3PZ        -1.19004   1.68852   1.64059   0.01383
  10        4XX         0.49189  -1.44417  -0.89377  -0.07072
  11        4YY         0.49189  -1.44417  -0.89377  -0.07072
  12        4ZZ        -1.31197  -1.44624  -0.61537  -0.40265
  13        4XY         0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000
  16 2   C  1S         -0.03595   0.15515  -0.35578   0.25951
  17        2S          1.26459  -1.06878   2.06829  -1.72381
  18        2PX         0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000
  20        2PZ        -1.21207  -0.41509  -0.00109  -0.28180
  21        3S          2.19746  -3.06127  -1.49350  -0.83749
  22        3PX         0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.29668   2.69546   2.97541  -0.05367
  25        4XX        -0.76046   0.57565  -1.27269   0.86177
  26        4YY        -0.76046   0.57565  -1.27269   0.86177
  27        4ZZ         1.13209   0.88513  -1.46392   1.78196
  28        4XY         0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000
  31 3   Cl 1S         -0.02262  -0.06141   0.08441   0.13188
  32        2S          0.12760   0.25767  -0.41090  -0.63079
  33        2PX         0.00000   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.00000   0.00000
  35        2PZ        -0.07599  -0.04302   0.00196  -0.06819
  36        3S         -0.50799  -1.89692   2.62235   4.41657
  37        3PX         0.00000   0.00000   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000   0.00000
  39        3PZ         0.30145   0.21846   0.09258   0.25455
  40        4S         -0.52248  -0.68317  -1.19460   0.36029
  41        4PX         0.00000   0.00000   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.00000   0.00000
  43        4PZ         0.29705   0.27450   0.60368  -0.23121
  44        5XX         0.37712   0.79161  -1.22218  -1.93532
  45        5YY         0.37712   0.79161  -1.22218  -1.93532
  46        5ZZ        -0.12209   0.66477  -1.09737  -2.25517
  47        5XY         0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000
      DENSITY MATRIX.
                           1         2         3         4         5
   1 1   N  1S          2.07651
   2        2S         -0.14724   0.44567
   3        2PX         0.00000   0.00000   0.43401
   4        2PY         0.00000   0.00000   0.00000   0.43401
   5        2PZ         0.04887  -0.10598   0.00000   0.00000   0.57331
   6        3S         -0.27384   0.58910   0.00000   0.00000  -0.27269
   7        3PX         0.00000   0.00000   0.24234   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.24234   0.00000
   9        3PZ         0.03491  -0.07590   0.00000   0.00000   0.29311
  10        4XX        -0.00994  -0.01358   0.00000   0.00000  -0.01159
  11        4YY        -0.00994  -0.01358   0.00000   0.00000  -0.01159
  12        4ZZ        -0.00614  -0.01763   0.00000   0.00000   0.05064
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.03197   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.03197   0.00000
  16 2   C  1S          0.02109  -0.03771   0.00000   0.00000  -0.13786
  17        2S         -0.03237   0.05380   0.00000   0.00000   0.28197
  18        2PX         0.00000   0.00000   0.38386   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.38386   0.00000
  20        2PZ         0.06938  -0.13436   0.00000   0.00000  -0.31345
  21        3S          0.03183  -0.08170   0.00000   0.00000   0.17326
  22        3PX         0.00000   0.00000   0.21518   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21518   0.00000
  24        3PZ        -0.01702   0.03677   0.00000   0.00000   0.09613
  25        4XX         0.00529  -0.00994   0.00000   0.00000  -0.01213
  26        4YY         0.00529  -0.00994   0.00000   0.00000  -0.01213
  27        4ZZ        -0.01156   0.01751   0.00000   0.00000  -0.02126
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.02152   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.02152   0.00000
  31 3   Cl 1S         -0.00043  -0.00016   0.00000   0.00000  -0.00444
  32        2S          0.00188   0.00021   0.00000   0.00000   0.01831
  33        2PX         0.00000   0.00000   0.05653   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.00000   0.05653   0.00000
  35        2PZ         0.00439  -0.01811   0.00000   0.00000  -0.06003
  36        3S         -0.00463   0.00768   0.00000   0.00000  -0.05190
  37        3PX         0.00000   0.00000  -0.15401   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000  -0.15401   0.00000
  39        3PZ        -0.01328   0.03070   0.00000   0.00000   0.15871
  40        4S         -0.00075   0.00390   0.00000   0.00000  -0.07932
  41        4PX         0.00000   0.00000  -0.11513   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.00000  -0.11513   0.00000
  43        4PZ        -0.00070   0.00094   0.00000   0.00000   0.10808
  44        5XX        -0.00100   0.00262   0.00000   0.00000   0.00297
  45        5YY        -0.00100   0.00262   0.00000   0.00000   0.00297
  46        5ZZ         0.00404  -0.00785   0.00000   0.00000  -0.00374
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000  -0.02708   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000  -0.02708   0.00000
                           6         7         8         9        10
   6        3S          0.81770
   7        3PX         0.00000   0.13741
   8        3PY         0.00000   0.00000   0.13741
   9        3PZ        -0.16580   0.00000   0.00000   0.15138
  10        4XX        -0.01391   0.00000   0.00000  -0.00517   0.00092
  11        4YY        -0.01391   0.00000   0.00000  -0.00517   0.00092
  12        4ZZ        -0.03433   0.00000   0.00000   0.02623  -0.00062
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.01750   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.01750   0.00000   0.00000
  16 2   C  1S         -0.03761   0.00000   0.00000  -0.07343   0.00531
  17        2S          0.01312   0.00000   0.00000   0.13939  -0.00928
  18        2PX         0.00000   0.20515   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.20515   0.00000   0.00000
  20        2PZ        -0.08309   0.00000   0.00000  -0.14929   0.01334
  21        3S         -0.13772   0.00000   0.00000   0.09027  -0.00149
  22        3PX         0.00000   0.11558   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.11558   0.00000   0.00000
  24        3PZ         0.02982   0.00000   0.00000   0.04707  -0.00390
  25        4XX        -0.01031   0.00000   0.00000  -0.00563   0.00067
  26        4YY        -0.01031   0.00000   0.00000  -0.00563   0.00067
  27        4ZZ         0.02949   0.00000   0.00000  -0.01117  -0.00003
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.01358   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000  -0.01358   0.00000   0.00000
  31 3   Cl 1S          0.01342   0.00000   0.00000   0.00210  -0.00028
  32        2S         -0.04879   0.00000   0.00000  -0.00692   0.00080
  33        2PX         0.00000   0.04915   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.04915   0.00000   0.00000
  35        2PZ         0.05171   0.00000   0.00000  -0.01475   0.00014
  36        3S          0.06253   0.00000   0.00000  -0.00898   0.00098
  37        3PX         0.00000  -0.13311   0.00000   0.00000   0.00000
  38        3PY         0.00000   0.00000  -0.13311   0.00000   0.00000
  39        3PZ        -0.01231   0.00000   0.00000   0.08052  -0.00577
  40        4S          0.03369   0.00000   0.00000  -0.03323   0.00182
  41        4PX         0.00000  -0.08650   0.00000   0.00000   0.00000
  42        4PY         0.00000   0.00000  -0.08650   0.00000   0.00000
  43        4PZ        -0.02583   0.00000   0.00000   0.05530  -0.00300
  44        5XX         0.00150   0.00000   0.00000   0.00120  -0.00021
  45        5YY         0.00150   0.00000   0.00000   0.00120  -0.00021
  46        5ZZ        -0.00620   0.00000   0.00000  -0.00132   0.00040
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000  -0.01322   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000  -0.01322   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00092
  12        4ZZ        -0.00062   0.00474
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00241
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00241
  16 2   C  1S          0.00531  -0.00924   0.00000   0.00000   0.00000
  17        2S         -0.00928   0.02147   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.02979   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.02979
  20        2PZ         0.01334  -0.02557   0.00000   0.00000   0.00000
  21        3S         -0.00149   0.01509   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.01660   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.01660
  24        3PZ        -0.00390   0.00682   0.00000   0.00000   0.00000
  25        4XX         0.00067  -0.00078   0.00000   0.00000   0.00000
  26        4YY         0.00067  -0.00078   0.00000   0.00000   0.00000
  27        4ZZ        -0.00003  -0.00229   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  -0.00133   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00133
  31 3   Cl 1S         -0.00028  -0.00082   0.00000   0.00000   0.00000
  32        2S          0.00080   0.00374   0.00000   0.00000   0.00000
  33        2PX         0.00000   0.00000   0.00000   0.00061   0.00000
  34        2PY         0.00000   0.00000   0.00000   0.00000   0.00061
  35        2PZ         0.00014  -0.00864   0.00000   0.00000   0.00000
  36        3S          0.00098  -0.00656   0.00000   0.00000   0.00000
  37        3PX         0.00000   0.00000   0.00000  -0.00360   0.00000
  38        3PY         0.00000   0.00000   0.00000   0.00000  -0.00360
  39        3PZ        -0.00577   0.01513   0.00000   0.00000   0.00000
  40        4S          0.00182  -0.00680   0.00000   0.00000   0.00000
  41        4PX         0.00000   0.00000   0.00000  -0.00482   0.00000
  42        4PY         0.00000   0.00000   0.00000   0.00000  -0.00482
  43        4PZ        -0.00300   0.00950   0.00000   0.00000   0.00000
  44        5XX        -0.00021   0.00033   0.00000   0.00000   0.00000
  45        5YY        -0.00021   0.00033   0.00000   0.00000   0.00000
  46        5ZZ         0.00040  -0.00052   0.00000   0.00000   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000  -0.00231   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000  -0.00231
                          16        17        18        19        20
  16 2   C  1S          2.05585
  17        2S         -0.07520   0.35750
  18        2PX         0.00000   0.00000   0.37968
  19        2PY         0.00000   0.00000   0.00000   0.37968
  20        2PZ         0.02899  -0.03889   0.00000   0.00000   0.40143
  21        3S         -0.12088   0.23346   0.00000   0.00000   0.06631
  22        3PX         0.00000   0.00000   0.21031   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21031   0.00000
  24        3PZ        -0.08232   0.13028   0.00000   0.00000  -0.01623
  25        4XX        -0.01143  -0.01851   0.00000   0.00000   0.00467
  26        4YY        -0.01143  -0.01851   0.00000   0.00000   0.00467
  27        4ZZ        -0.02254   0.00938   0.00000   0.00000   0.02067
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000  -0.01219   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000  -0.01219   0.00000
  31 3   Cl 1S         -0.00174   0.00285   0.00000   0.00000   0.00984
  32        2S          0.00721  -0.01024   0.00000   0.00000  -0.03900
  33        2PX         0.00000   0.00000  -0.03012   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.00000  -0.03012   0.00000
  35        2PZ        -0.04353   0.09130   0.00000   0.00000   0.15492
  36        3S         -0.00887   0.00887   0.00000   0.00000   0.08123
  37        3PX         0.00000   0.00000   0.06976   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000   0.06976   0.00000
  39        3PZ         0.10402  -0.22670   0.00000   0.00000  -0.38835
  40        4S          0.07234  -0.12831   0.00000   0.00000  -0.01883
  41        4PX         0.00000   0.00000  -0.00466   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.00000  -0.00466   0.00000
  43        4PZ        -0.00935   0.00093   0.00000   0.00000  -0.11662
  44        5XX         0.00547  -0.01277   0.00000   0.00000  -0.01639
  45        5YY         0.00547  -0.01277   0.00000   0.00000  -0.01639
  46        5ZZ        -0.01898   0.03738   0.00000   0.00000   0.04187
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000  -0.03224   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000  -0.03224   0.00000
                          21        22        23        24        25
  21        3S          0.20567
  22        3PX         0.00000   0.11664
  23        3PY         0.00000   0.00000   0.11664
  24        3PZ         0.08302   0.00000   0.00000   0.05062
  25        4XX        -0.00907   0.00000   0.00000  -0.00660   0.00121
  26        4YY        -0.00907   0.00000   0.00000  -0.00660   0.00121
  27        4ZZ         0.00566   0.00000   0.00000   0.00491  -0.00060
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000  -0.00726   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000  -0.00726   0.00000   0.00000
  31 3   Cl 1S         -0.01360   0.00000   0.00000   0.00537  -0.00050
  32        2S          0.05503   0.00000   0.00000  -0.01557   0.00225
  33        2PX         0.00000  -0.00893   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.00000  -0.00893   0.00000   0.00000
  35        2PZ         0.08484   0.00000   0.00000   0.07671  -0.00412
  36        3S         -0.08787   0.00000   0.00000  -0.00132  -0.00478
  37        3PX         0.00000   0.02626   0.00000   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.02626   0.00000   0.00000
  39        3PZ        -0.25532   0.00000   0.00000  -0.08502   0.00851
  40        4S         -0.14031   0.00000   0.00000  -0.04957   0.00404
  41        4PX         0.00000  -0.00873   0.00000   0.00000   0.00000
  42        4PY         0.00000   0.00000  -0.00873   0.00000   0.00000
  43        4PZ        -0.02714   0.00000   0.00000  -0.00103  -0.00058
  44        5XX        -0.01144   0.00000   0.00000  -0.00441   0.00059
  45        5YY        -0.01144   0.00000   0.00000  -0.00441   0.00059
  46        5ZZ         0.03604   0.00000   0.00000   0.01394  -0.00150
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000  -0.01756   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000  -0.01756   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00121
  27        4ZZ        -0.00060   0.00316
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00224
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00224
  31 3   Cl 1S         -0.00050   0.00227   0.00000   0.00000   0.00000
  32        2S          0.00225  -0.01178   0.00000   0.00000   0.00000
  33        2PX         0.00000   0.00000   0.00000  -0.01785   0.00000
  34        2PY         0.00000   0.00000   0.00000   0.00000  -0.01785
  35        2PZ        -0.00412   0.01809   0.00000   0.00000   0.00000
  36        3S         -0.00478   0.01921   0.00000   0.00000   0.00000
  37        3PX         0.00000   0.00000   0.00000   0.04273   0.00000
  38        3PY         0.00000   0.00000   0.00000   0.00000   0.04273
  39        3PZ         0.00851  -0.03035   0.00000   0.00000   0.00000
  40        4S          0.00404   0.00029   0.00000   0.00000   0.00000
  41        4PX         0.00000   0.00000   0.00000   0.02230   0.00000
  42        4PY         0.00000   0.00000   0.00000   0.00000   0.02230
  43        4PZ        -0.00058  -0.00740   0.00000   0.00000   0.00000
  44        5XX         0.00059  -0.00152   0.00000   0.00000   0.00000
  45        5YY         0.00059  -0.00152   0.00000   0.00000   0.00000
  46        5ZZ        -0.00150   0.00360   0.00000   0.00000   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000  -0.00007   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000  -0.00007
                          31        32        33        34        35
  31 3   Cl 1S          2.16089
  32        2S         -0.61807   2.38756
  33        2PX         0.00000   0.00000   2.13034
  34        2PY         0.00000   0.00000   0.00000   2.13034
  35        2PZ        -0.00684   0.03233   0.00000   0.00000   2.06506
  36        3S          0.05222  -0.46038   0.00000   0.00000  -0.06635
  37        3PX         0.00000   0.00000  -0.37319   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000  -0.37319   0.00000
  39        3PZ         0.01820  -0.08574   0.00000   0.00000  -0.19607
  40        4S          0.06248  -0.26350   0.00000   0.00000  -0.10932
  41        4PX         0.00000   0.00000  -0.22352   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.00000  -0.22352   0.00000
  43        4PZ         0.00847  -0.03875   0.00000   0.00000  -0.06594
  44        5XX         0.02256  -0.02500   0.00000   0.00000  -0.00901
  45        5YY         0.02256  -0.02500   0.00000   0.00000  -0.00901
  46        5ZZ         0.02408  -0.03134   0.00000   0.00000   0.02428
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.01199   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.01199   0.00000
                          36        37        38        39        40
  36        3S          1.26654
  37        3PX         0.00000   1.11245
  38        3PY         0.00000   0.00000   1.11245
  39        3PZ         0.17456   0.00000   0.00000   0.64986
  40        4S          0.50028   0.00000   0.00000   0.22703   0.26221
  41        4PX         0.00000   0.53867   0.00000   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.53867   0.00000   0.00000
  43        4PZ         0.07985   0.00000   0.00000   0.15021   0.05233
  44        5XX        -0.02035   0.00000   0.00000   0.02405   0.00089
  45        5YY        -0.02035   0.00000   0.00000   0.02405   0.00089
  46        5ZZ        -0.00347   0.00000   0.00000  -0.07485  -0.02184
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000  -0.03296   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000  -0.03296   0.00000   0.00000
                          41        42        43        44        45
  41        4PX         0.26572
  42        4PY         0.00000   0.26572
  43        4PZ         0.00000   0.00000   0.04695
  44        5XX         0.00000   0.00000   0.00411   0.00208
  45        5YY         0.00000   0.00000   0.00411   0.00208   0.00208
  46        5ZZ         0.00000   0.00000  -0.01446  -0.00267  -0.00267
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ        -0.01288   0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000  -0.01288   0.00000   0.00000   0.00000
                          46        47        48        49
  46        5ZZ         0.01002
  47        5XY         0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00340
  49        5YZ         0.00000   0.00000   0.00000   0.00340
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.07651
   2        2S         -0.03272   0.44567
   3        2PX         0.00000   0.00000   0.43401
   4        2PY         0.00000   0.00000   0.00000   0.43401
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.57331
   6        3S         -0.04706   0.45685   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.12584   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.12584   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.15221
  10        4XX        -0.00050  -0.00863   0.00000   0.00000   0.00000
  11        4YY        -0.00050  -0.00863   0.00000   0.00000   0.00000
  12        4ZZ        -0.00031  -0.01122   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   C  1S          0.00000  -0.00085   0.00000   0.00000  -0.00669
  17        2S         -0.00106   0.01312   0.00000   0.00000   0.08202
  18        2PX         0.00000   0.00000   0.05406   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.05406   0.00000
  20        2PZ        -0.00448   0.04680   0.00000   0.00000   0.10826
  21        3S          0.00210  -0.02967   0.00000   0.00000   0.03428
  22        3PX         0.00000   0.00000   0.04716   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.04716   0.00000
  24        3PZ         0.00198  -0.01952   0.00000   0.00000  -0.00758
  25        4XX         0.00001  -0.00098   0.00000   0.00000  -0.00162
  26        4YY         0.00001  -0.00098   0.00000   0.00000  -0.00162
  27        4ZZ        -0.00109   0.00744   0.00000   0.00000  -0.00920
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00532   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00532   0.00000
  31 3   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  32        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  33        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  35        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  36        3S          0.00000   0.00000   0.00000   0.00000  -0.00006
  37        3PX         0.00000   0.00000  -0.00004   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000  -0.00004   0.00000
  39        3PZ         0.00000  -0.00005   0.00000   0.00000  -0.00053
  40        4S          0.00000   0.00009   0.00000   0.00000  -0.00192
  41        4PX         0.00000   0.00000  -0.00139   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.00000  -0.00139   0.00000
  43        4PZ         0.00001  -0.00007   0.00000   0.00000  -0.00764
  44        5XX         0.00000   0.00000   0.00000   0.00000   0.00000
  45        5YY         0.00000   0.00000   0.00000   0.00000   0.00000
  46        5ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
   6        3S          0.81770
   7        3PX         0.00000   0.13741
   8        3PY         0.00000   0.00000   0.13741
   9        3PZ         0.00000   0.00000   0.00000   0.15138
  10        4XX        -0.00932   0.00000   0.00000   0.00000   0.00092
  11        4YY        -0.00932   0.00000   0.00000   0.00000   0.00031
  12        4ZZ        -0.02301   0.00000   0.00000   0.00000  -0.00021
  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   C  1S         -0.00305   0.00000   0.00000  -0.01151   0.00002
  17        2S          0.00561   0.00000   0.00000   0.08479  -0.00145
  18        2PX         0.00000   0.06348   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.06348   0.00000   0.00000
  20        2PZ         0.02603   0.00000   0.00000   0.02400  -0.00283
  21        3S         -0.08661   0.00000   0.00000   0.05092  -0.00048
  22        3PX         0.00000   0.07221   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.07221   0.00000   0.00000
  24        3PZ        -0.01886   0.00000   0.00000   0.00270   0.00187
  25        4XX        -0.00307   0.00000   0.00000  -0.00269   0.00010
  26        4YY        -0.00307   0.00000   0.00000  -0.00269   0.00003
  27        4ZZ         0.01257   0.00000   0.00000  -0.00479  -0.00001
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00298   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00298   0.00000   0.00000
  31 3   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  32        2S         -0.00006   0.00000   0.00000  -0.00004   0.00000
  33        2PX         0.00000   0.00002   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.00002   0.00000   0.00000
  35        2PZ        -0.00005   0.00000   0.00000   0.00006   0.00000
  36        3S          0.00114   0.00000   0.00000  -0.00053   0.00000
  37        3PX         0.00000  -0.00174   0.00000   0.00000   0.00000
  38        3PY         0.00000   0.00000  -0.00174   0.00000   0.00000
  39        3PZ         0.00039   0.00000   0.00000  -0.00747   0.00001
  40        4S          0.00296   0.00000   0.00000  -0.00574   0.00004
  41        4PX         0.00000  -0.00745   0.00000   0.00000   0.00000
  42        4PY         0.00000   0.00000  -0.00745   0.00000   0.00000
  43        4PZ         0.00544   0.00000   0.00000  -0.01813   0.00020
  44        5XX         0.00001   0.00000   0.00000   0.00003   0.00000
  45        5YY         0.00001   0.00000   0.00000   0.00003   0.00000
  46        5ZZ        -0.00015   0.00000   0.00000  -0.00010   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00016   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00016   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00092
  12        4ZZ        -0.00021   0.00474
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00241
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00241
  16 2   C  1S          0.00002  -0.00111   0.00000   0.00000   0.00000
  17        2S         -0.00145   0.00953   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00848   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00848
  20        2PZ        -0.00283   0.01186   0.00000   0.00000   0.00000
  21        3S         -0.00048   0.00623   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00291   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00291
  24        3PZ         0.00187  -0.00282   0.00000   0.00000   0.00000
  25        4XX         0.00003  -0.00018   0.00000   0.00000   0.00000
  26        4YY         0.00010  -0.00018   0.00000   0.00000   0.00000
  27        4ZZ        -0.00001  -0.00113   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   0.00055   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00055
  31 3   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  32        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  33        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  35        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  36        3S          0.00000  -0.00002   0.00000   0.00000   0.00000
  37        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  39        3PZ         0.00001  -0.00012   0.00000   0.00000   0.00000
  40        4S          0.00004  -0.00030   0.00000   0.00000   0.00000
  41        4PX         0.00000   0.00000   0.00000  -0.00010   0.00000
  42        4PY         0.00000   0.00000   0.00000   0.00000  -0.00010
  43        4PZ         0.00020  -0.00118   0.00000   0.00000   0.00000
  44        5XX         0.00000   0.00000   0.00000   0.00000   0.00000
  45        5YY         0.00000   0.00000   0.00000   0.00000   0.00000
  46        5ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          16        17        18        19        20
  16 2   C  1S          2.05585
  17        2S         -0.01647   0.35750
  18        2PX         0.00000   0.00000   0.37968
  19        2PY         0.00000   0.00000   0.00000   0.37968
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.40143
  21        3S         -0.02227   0.18963   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11983   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11983   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.00924
  25        4XX        -0.00090  -0.01315   0.00000   0.00000   0.00000
  26        4YY        -0.00090  -0.01315   0.00000   0.00000   0.00000
  27        4ZZ        -0.00178   0.00666   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
  31 3   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00002
  32        2S          0.00000  -0.00008   0.00000   0.00000  -0.00077
  33        2PX         0.00000   0.00000  -0.00007   0.00000   0.00000
  34        2PY         0.00000   0.00000   0.00000  -0.00007   0.00000
  35        2PZ         0.00000  -0.00077   0.00000   0.00000  -0.00295
  36        3S         -0.00008   0.00103   0.00000   0.00000   0.01375
  37        3PX         0.00000   0.00000   0.00454   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000   0.00454   0.00000
  39        3PZ        -0.00235   0.04554   0.00000   0.00000   0.10034
  40        4S          0.00311  -0.03330   0.00000   0.00000  -0.00365
  41        4PX         0.00000   0.00000  -0.00077   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.00000  -0.00077   0.00000
  43        4PZ         0.00092  -0.00044   0.00000   0.00000   0.02359
  44        5XX         0.00000  -0.00045   0.00000   0.00000  -0.00103
  45        5YY         0.00000  -0.00045   0.00000   0.00000  -0.00103
  46        5ZZ        -0.00022   0.00692   0.00000   0.00000   0.01139
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00267   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00267   0.00000
                          21        22        23        24        25
  21        3S          0.20567
  22        3PX         0.00000   0.11664
  23        3PY         0.00000   0.00000   0.11664
  24        3PZ         0.00000   0.00000   0.00000   0.05062
  25        4XX        -0.00571   0.00000   0.00000   0.00000   0.00121
  26        4YY        -0.00571   0.00000   0.00000   0.00000   0.00040
  27        4ZZ         0.00356   0.00000   0.00000   0.00000  -0.00020
  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
  31 3   Cl 1S         -0.00010   0.00000   0.00000   0.00010   0.00000
  32        2S          0.00337   0.00000   0.00000  -0.00230   0.00000
  33        2PX         0.00000  -0.00016   0.00000   0.00000   0.00000
  34        2PY         0.00000   0.00000  -0.00016   0.00000   0.00000
  35        2PZ        -0.00199   0.00000   0.00000  -0.00295   0.00000
  36        3S         -0.02436   0.00000   0.00000  -0.00066  -0.00025
  37        3PX         0.00000   0.00548   0.00000   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00548   0.00000   0.00000
  39        3PZ         0.06804   0.00000   0.00000   0.02479  -0.00085
  40        4S         -0.06610   0.00000   0.00000  -0.02733   0.00075
  41        4PX         0.00000  -0.00410   0.00000   0.00000   0.00000
  42        4PY         0.00000   0.00000  -0.00410   0.00000   0.00000
  43        4PZ         0.01627   0.00000   0.00000   0.00024   0.00021
  44        5XX        -0.00194   0.00000   0.00000  -0.00156   0.00001
  45        5YY        -0.00194   0.00000   0.00000  -0.00156   0.00000
  46        5ZZ         0.00977   0.00000   0.00000   0.00566  -0.00011
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00242   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00242   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00121
  27        4ZZ        -0.00020   0.00316
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00224
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00224
  31 3   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  32        2S          0.00000  -0.00021   0.00000   0.00000   0.00000
  33        2PX         0.00000   0.00000   0.00000  -0.00007   0.00000
  34        2PY         0.00000   0.00000   0.00000   0.00000  -0.00007
  35        2PZ         0.00000  -0.00040   0.00000   0.00000   0.00000
  36        3S         -0.00025   0.00378   0.00000   0.00000   0.00000
  37        3PX         0.00000   0.00000   0.00000   0.00419   0.00000
  38        3PY         0.00000   0.00000   0.00000   0.00000   0.00419
  39        3PZ        -0.00085   0.00946   0.00000   0.00000   0.00000
  40        4S          0.00075   0.00007   0.00000   0.00000   0.00000
  41        4PX         0.00000   0.00000   0.00000   0.00253   0.00000
  42        4PY         0.00000   0.00000   0.00000   0.00000   0.00253
  43        4PZ         0.00021   0.00289   0.00000   0.00000   0.00000
  44        5XX         0.00000  -0.00010   0.00000   0.00000   0.00000
  45        5YY         0.00001  -0.00010   0.00000   0.00000   0.00000
  46        5ZZ        -0.00011   0.00125   0.00000   0.00000   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00001   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000   0.00001
                          31        32        33        34        35
  31 3   Cl 1S          2.16089
  32        2S         -0.16515   2.38756
  33        2PX         0.00000   0.00000   2.13034
  34        2PY         0.00000   0.00000   0.00000   2.13034
  35        2PZ         0.00000   0.00000   0.00000   0.00000   2.06506
  36        3S          0.00058  -0.15460   0.00000   0.00000   0.00000
  37        3PX         0.00000   0.00000  -0.12145   0.00000   0.00000
  38        3PY         0.00000   0.00000   0.00000  -0.12145   0.00000
  39        3PZ         0.00000   0.00000   0.00000   0.00000  -0.06381
  40        4S          0.00213  -0.06736   0.00000   0.00000   0.00000
  41        4PX         0.00000   0.00000  -0.01596   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.00000  -0.01596   0.00000
  43        4PZ         0.00000   0.00000   0.00000   0.00000  -0.00471
  44        5XX         0.00006  -0.00383   0.00000   0.00000   0.00000
  45        5YY         0.00006  -0.00383   0.00000   0.00000   0.00000
  46        5ZZ         0.00006  -0.00480   0.00000   0.00000   0.00000
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          36        37        38        39        40
  36        3S          1.26654
  37        3PX         0.00000   1.11245
  38        3PY         0.00000   0.00000   1.11245
  39        3PZ         0.00000   0.00000   0.00000   0.64986
  40        4S          0.41317   0.00000   0.00000   0.00000   0.26221
  41        4PX         0.00000   0.33631   0.00000   0.00000   0.00000
  42        4PY         0.00000   0.00000   0.33631   0.00000   0.00000
  43        4PZ         0.00000   0.00000   0.00000   0.09378   0.00000
  44        5XX        -0.01478   0.00000   0.00000   0.00000   0.00054
  45        5YY        -0.01478   0.00000   0.00000   0.00000   0.00054
  46        5ZZ        -0.00252   0.00000   0.00000   0.00000  -0.01329
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          41        42        43        44        45
  41        4PX         0.26572
  42        4PY         0.00000   0.26572
  43        4PZ         0.00000   0.00000   0.04695
  44        5XX         0.00000   0.00000   0.00000   0.00208
  45        5YY         0.00000   0.00000   0.00000   0.00069   0.00208
  46        5ZZ         0.00000   0.00000   0.00000  -0.00089  -0.00089
  47        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          46        47        48        49
  46        5ZZ         0.01002
  47        5XY         0.00000   0.00000
  48        5XZ         0.00000   0.00000   0.00340
  49        5YZ         0.00000   0.00000   0.00000   0.00340
     Gross orbital populations:
                           1
   1 1   N  1S          1.99288
   2        2S          0.85663
   3        2PX         0.66497
   4        2PY         0.66497
   5        2PZ         0.91321
   6        3S          1.12507
   7        3PX         0.39291
   8        3PY         0.39291
   9        3PZ         0.41244
  10        4XX        -0.01996
  11        4YY        -0.01996
  12        4ZZ        -0.00963
  13        4XY         0.00000
  14        4XZ         0.01425
  15        4YZ         0.01425
  16 2   C  1S          1.99171
  17        2S          0.72013
  18        2PX         0.63190
  19        2PY         0.63190
  20        2PZ         0.73866
  21        3S          0.34250
  22        3PX         0.36238
  23        3PY         0.36238
  24        3PZ        -0.00454
  25        4XX        -0.02698
  26        4YY        -0.02698
  27        4ZZ         0.03164
  28        4XY         0.00000
  29        4XZ         0.01775
  30        4YZ         0.01775
  31 3   Cl 1S          1.99865
  32        2S          1.98788
  33        2PX         1.99266
  34        2PY         1.99266
  35        2PZ         1.98750
  36        3S          1.48712
  37        3PX         1.33973
  38        3PY         1.33973
  39        3PZ         0.91618
  40        4S          0.46740
  41        4PX         0.57479
  42        4PY         0.57479
  43        4PZ         0.15873
  44        5XX        -0.02114
  45        5YY        -0.02114
  46        5ZZ         0.02200
  47        5XY         0.00000
  48        5XZ         0.00866
  49        5YZ         0.00866
          Condensed to atoms (all electrons):
              1          2          3
     1  N    6.637603   0.811959  -0.054607
     2  C    0.811959   4.774208   0.204022
     3  Cl  -0.054607   0.204022  16.665440
 Mulliken atomic charges:
              1
     1  N   -0.394956
     2  C    0.209811
     3  Cl   0.185145
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.394956
     2  C    0.209811
     3  Cl   0.185145
 Sum of Mulliken charges=   0.00000
 APT atomic charges:
              1
     1  N   -0.275530
     2  C    0.321464
     3  Cl  -0.045935
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.275530
     2  C    0.321464
     3  Cl  -0.045935
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=   204.8839
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     2.6748  Tot=     2.6748
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -22.7071   YY=   -22.7071   ZZ=   -26.5201
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=     1.2710   YY=     1.2710   ZZ=    -2.5420
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    21.3345  XYY=     0.0000
  XXY=     0.0000  XXZ=     1.4755  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     1.4755  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -22.3966 YYYY=   -22.3966 ZZZZ=  -233.6364 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -7.4655 XXZZ=   -40.3261 YYZZ=   -40.3261
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 7.432568694020D+01 E-N=-1.457766898262D+03  KE= 5.507301674792D+02
 Symmetry A1   KE= 4.532671574000D+02
 Symmetry A2   KE= 5.682329586582D-41
 Symmetry B1   KE= 4.873150503960D+01
 Symmetry B2   KE= 4.873150503960D+01
 Orbital energies and kinetic energies (alpha):
                           1         2
   1 (SG)--O         -101.63686 136.90704
   2 (SG)--O          -14.36823  21.96349
   3 (SG)--O          -10.29640  15.87599
   4 (SG)--O           -9.55187  21.54931
   5 (SG)--O           -7.31713  20.52481
   6 (PI)--O           -7.30535  20.55662
   7 (PI)--O           -7.30535  20.55662
   8 (SG)--O           -0.96488   2.57022
   9 (SG)--O           -0.90658   2.65604
  10 (SG)--O           -0.58072   2.48957
  11 (PI)--O           -0.43983   1.86452
  12 (PI)--O           -0.43983   1.86452
  13 (SG)--O           -0.39057   2.09712
  14 (PI)--O           -0.33626   1.94462
  15 (PI)--O           -0.33626   1.94462
  16 (SG)--V           -0.01491   2.67313
  17 (PI)--V            0.01595   1.84243
  18 (PI)--V            0.01595   1.84243
  19 (SG)--V            0.17506   1.11737
  20 (SG)--V            0.34173   2.42120
  21 (PI)--V            0.39977   2.53423
  22 (PI)--V            0.39977   2.53423
  23 (SG)--V            0.52637   2.39259
  24 (PI)--V            0.53288   2.07218
  25 (PI)--V            0.53288   2.07218
  26 (SG)--V            0.65699   1.85445
  27 (PI)--V            0.73938   2.81328
  28 (PI)--V            0.73938   2.81328
  29 (SG)--V            0.76586   3.17758
  30 (DLTA)--V          0.79092   2.61786
  31 (DLTA)--V          0.79092   2.61786
  32 (PI)--V            0.87668   2.40844
  33 (PI)--V            0.87668   2.40844
  34 (SG)--V            0.94386   2.73601
  35 (SG)--V            1.20841   3.44322
  36 (SG)--V            1.48566   2.80108
  37 (DLTA)--V          1.48783   2.61598
  38 (DLTA)--V          1.48783   2.61598
  39 (PI)--V            1.58836   3.03719
  40 (PI)--V            1.58836   3.03719
  41 (DLTA)--V          1.92806   3.06066
  42 (DLTA)--V          1.92807   3.06066
  43 (PI)--V            2.56610   3.94792
  44 (PI)--V            2.56610   3.94792
  45 (SG)--V            2.60067   4.57160
  46 (SG)--V            2.97798   6.14455
  47 (SG)--V            3.83113  10.62798
  48 (SG)--V            4.00634  11.42147
  49 (SG)--V            4.39852  13.05517
 Total kinetic energy from orbitals= 5.507301674792D+02
  Exact polarizability:  12.756   0.000  12.756   0.000   0.000  39.326
 Approx polarizability:  17.444   0.000  17.444   0.000   0.000  74.999
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          7           0.000077327    0.000000011    0.000000000
    2          6          -0.000082639   -0.000000012    0.000000000
    3         17           0.000005312    0.000000001    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000082639 RMS     0.000037766
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  N         0.000077(   1)      0.000000(   4)      0.000000(   7)
   2  C        -0.000083(   2)      0.000000(   5)      0.000000(   8)
   3  Cl        0.000005(   3)      0.000000(   6)      0.000000(   9)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000082639 RMS     0.000037766
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 D2Numr ... symmetry will be used.
 Standard basis: 6-31G(d) (6D, 7F)
 The following finite field(s) will be applied:
 An electric field of              0.0019  0.0000  0.0000
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned off.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    15 alpha electrons       15 beta electrons
       nuclear repulsion energy        74.3256869402 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T  NBF=    49
 NBsUse=    49 1.00D-06 NBFU=    49
 The nuclear repulsion energy is now        74.3256869402 hartrees.
 Initial guess read from the read-write file:
 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.
 Keep R1 integrals in memory in canonical form, NReq=     1291435.
 SCF Done:  E(RB+HF-LYP) =  -553.008319213     A.U. after    8 cycles
             Convg  =    0.8170D-08             -V/T =  2.0041
             S**2   =   0.0000
 Range of M.O.s used for correlation:     1    49
 NBasis=    49 NAE=    15 NBE=    15 NFC=     0 NFV=     0
 NROrb=     49 NOA=    15 NOB=    15 NVA=    34 NVB=    34
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    4 centers at a time, making    1 passes doing MaxLOS=2.
 FoFDir/FoFCou used for L=0 through L=2.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Store integrals in memory, NReq=     1181205.
 CalDSu exits because no D1Ps are significant.
          There are   3 degrees of freedom in the 1st order CPHF.
     3 vectors were produced by pass  0.
 AX will form   3 AO Fock derivatives at one time.
     3 vectors were produced by pass  1.
     3 vectors were produced by pass  2.
     3 vectors were produced by pass  3.
     3 vectors were produced by pass  4.
     3 vectors were produced by pass  5.
     3 vectors were produced by pass  6.
     3 vectors were produced by pass  7.
     2 vectors were produced by pass  8.
     1 vectors were produced by pass  9.
     1 vectors were produced by pass 10.
 Inv2:  IOpt= 1 Iter= 1 AM= 3.38D-16 Conv= 1.00D-12.
 Inverted reduced A of dimension   28 with in-core refinement.
 Isotropic polarizability for W=    0.000000       21.61 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues -- -101.63686 -14.36823 -10.29640  -9.55187  -7.31713
 Alpha  occ. eigenvalues --   -7.30536  -7.30536  -0.96489  -0.90659  -0.58072
 Alpha  occ. eigenvalues --   -0.43984  -0.43984  -0.39058  -0.33626  -0.33626
 Alpha virt. eigenvalues --   -0.01491   0.01595   0.01595   0.17505   0.34167
 Alpha virt. eigenvalues --    0.39977   0.39984   0.52628   0.53288   0.53296
 Alpha virt. eigenvalues --    0.65699   0.73938   0.73938   0.76586   0.79092
 Alpha virt. eigenvalues --    0.79092   0.87668   0.87668   0.94387   1.20841
 Alpha virt. eigenvalues --    1.48566   1.48782   1.48783   1.58835   1.58835
 Alpha virt. eigenvalues --    1.92806   1.92806   2.56610   2.56610   2.60067
 Alpha virt. eigenvalues --    2.97797   3.83113   4.00634   4.39851
          Condensed to atoms (all electrons):
              1          2          3
     1  N    6.637715   0.811854  -0.054621
     2  C    0.811854   4.774341   0.203997
     3  Cl  -0.054621   0.203997  16.665481
 Mulliken atomic charges:
              1
     1  N   -0.394949
     2  C    0.209807
     3  Cl   0.185142
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.394949
     2  C    0.209807
     3  Cl   0.185142
 Sum of Mulliken charges=   0.00000
 APT atomic charges:
              1
     1  N   -0.275522
     2  C    0.321465
     3  Cl  -0.045943
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.275522
     2  C    0.321465
     3  Cl  -0.045943
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=   204.8840
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=    -0.0613    Y=     0.0000    Z=     2.6748  Tot=     2.6755
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -22.7072   YY=   -22.7071   ZZ=   -26.5201
   XY=     0.0000   XZ=     0.0169   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=     1.2709   YY=     1.2710   ZZ=    -2.5419
   XY=     0.0000   XZ=     0.0169   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    -0.0762  YYY=     0.0000  ZZZ=    21.3343  XYY=    -0.0254
  XXY=     0.0000  XXZ=     1.4755  XZZ=    -0.1168  YZZ=     0.0000
  YYZ=     1.4755  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -22.3969 YYYY=   -22.3967 ZZZZ=  -233.6361 XXXY=     0.0000
 XXXZ=     0.0076 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.1221
 ZZZY=     0.0000 XXYY=    -7.4656 XXZZ=   -40.3263 YYZZ=   -40.3262
 XXYZ=     0.0000 YYXZ=     0.0025 ZZXY=     0.0000
 N-N= 7.432568694020D+01 E-N=-1.457766824368D+03  KE= 5.507301423809D+02
  Exact polarizability:  12.756   0.000  12.756   0.014   0.000  39.328
 Approx polarizability:  17.444   0.000  17.444   0.046   0.000  75.000
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          7           0.000529963    0.000000000    0.000075036
    2          6          -0.000265086    0.000000000   -0.000082092
    3         17          -0.000264878    0.000000000    0.000007055
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000529963 RMS     0.000219522
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 Re-enter D2Numr: IAtom=  0 IXYZ=1 IStep= 1.
 Skip step-back as it is equivalent to step-up.
 Standard basis: 6-31G(d) (6D, 7F)
 The following finite field(s) will be applied:
 An electric field of              0.0000  0.0019  0.0000
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned off.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    15 alpha electrons       15 beta electrons
       nuclear repulsion energy        74.3256869402 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T  NBF=    49
 NBsUse=    49 1.00D-06 NBFU=    49
 The nuclear repulsion energy is now        74.3256869402 hartrees.
 Initial guess read from the read-write file:
 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.
 Keep R1 integrals in memory in canonical form, NReq=     1291435.
 SCF Done:  E(RB+HF-LYP) =  -553.008319213     A.U. after    8 cycles
             Convg  =    0.8170D-08             -V/T =  2.0041
             S**2   =   0.0000
 Range of M.O.s used for correlation:     1    49
 NBasis=    49 NAE=    15 NBE=    15 NFC=     0 NFV=     0
 NROrb=     49 NOA=    15 NOB=    15 NVA=    34 NVB=    34
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    4 centers at a time, making    1 passes doing MaxLOS=2.
 FoFDir/FoFCou used for L=0 through L=2.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Store integrals in memory, NReq=     1181205.
 CalDSu exits because no D1Ps are significant.
          There are   3 degrees of freedom in the 1st order CPHF.
     3 vectors were produced by pass  0.
 AX will form   3 AO Fock derivatives at one time.
     3 vectors were produced by pass  1.
     3 vectors were produced by pass  2.
     3 vectors were produced by pass  3.
     3 vectors were produced by pass  4.
     3 vectors were produced by pass  5.
     3 vectors were produced by pass  6.
     3 vectors were produced by pass  7.
     2 vectors were produced by pass  8.
     1 vectors were produced by pass  9.
     1 vectors were produced by pass 10.
 Inv2:  IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12.
 Inverted reduced A of dimension   28 with in-core refinement.
 Isotropic polarizability for W=    0.000000       21.61 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues -- -101.63686 -14.36823 -10.29640  -9.55187  -7.31713
 Alpha  occ. eigenvalues --   -7.30536  -7.30536  -0.96489  -0.90659  -0.58072
 Alpha  occ. eigenvalues --   -0.43984  -0.43984  -0.39058  -0.33626  -0.33626
 Alpha virt. eigenvalues --   -0.01491   0.01595   0.01595   0.17505   0.34167
 Alpha virt. eigenvalues --    0.39977   0.39984   0.52628   0.53288   0.53296
 Alpha virt. eigenvalues --    0.65699   0.73938   0.73938   0.76586   0.79092
 Alpha virt. eigenvalues --    0.79092   0.87668   0.87668   0.94387   1.20841
 Alpha virt. eigenvalues --    1.48566   1.48782   1.48783   1.58835   1.58835
 Alpha virt. eigenvalues --    1.92806   1.92806   2.56610   2.56610   2.60067
 Alpha virt. eigenvalues --    2.97797   3.83113   4.00634   4.39851
          Condensed to atoms (all electrons):
              1          2          3
     1  N    6.637715   0.811854  -0.054621
     2  C    0.811854   4.774341   0.203997
     3  Cl  -0.054621   0.203997  16.665481
 Mulliken atomic charges:
              1
     1  N   -0.394949
     2  C    0.209807
     3  Cl   0.185142
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.394949
     2  C    0.209807
     3  Cl   0.185142
 Sum of Mulliken charges=   0.00000
 APT atomic charges:
              1
     1  N   -0.275522
     2  C    0.321465
     3  Cl  -0.045943
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.275522
     2  C    0.321465
     3  Cl  -0.045943
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=   204.8840
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=    -0.0613    Z=     2.6748  Tot=     2.6755
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -22.7071   YY=   -22.7072   ZZ=   -26.5201
   XY=     0.0000   XZ=     0.0000   YZ=     0.0169
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=     1.2710   YY=     1.2709   ZZ=    -2.5419
   XY=     0.0000   XZ=     0.0000   YZ=     0.0169
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=    -0.0762  ZZZ=    21.3343  XYY=     0.0000
  XXY=    -0.0254  XXZ=     1.4755  XZZ=     0.0000  YZZ=    -0.1168
  YYZ=     1.4755  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -22.3967 YYYY=   -22.3969 ZZZZ=  -233.6361 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0076 ZZZX=     0.0000
 ZZZY=     0.1221 XXYY=    -7.4656 XXZZ=   -40.3262 YYZZ=   -40.3263
 XXYZ=     0.0025 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 7.432568694020D+01 E-N=-1.457766824368D+03  KE= 5.507301423809D+02
  Exact polarizability:  12.756   0.000  12.756   0.000   0.014  39.328
 Approx polarizability:  17.444   0.000  17.444   0.000   0.046  75.000
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          7           0.000000000    0.000529963    0.000075036
    2          6           0.000000000   -0.000265086   -0.000082092
    3         17           0.000000000   -0.000264878    0.000007055
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000529963 RMS     0.000219522
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 Re-enter D2Numr: IAtom=  0 IXYZ=2 IStep= 1.
 Skip step-back as it is equivalent to step-up.
 Standard basis: 6-31G(d) (6D, 7F)
 The following finite field(s) will be applied:
 An electric field of              0.0000  0.0000  0.0019
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned off.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    15 alpha electrons       15 beta electrons
       nuclear repulsion energy        74.3256869402 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T  NBF=    49
 NBsUse=    49 1.00D-06 NBFU=    49
 The nuclear repulsion energy is now        74.3256869402 hartrees.
 Initial guess read from the read-write file:
 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.
 Keep R1 integrals in memory in canonical form, NReq=     1291435.
 SCF Done:  E(RB+HF-LYP) =  -553.006377961     A.U. after    9 cycles
             Convg  =    0.1491D-08             -V/T =  2.0041
             S**2   =   0.0000
 Range of M.O.s used for correlation:     1    49
 NBasis=    49 NAE=    15 NBE=    15 NFC=     0 NFV=     0
 NROrb=     49 NOA=    15 NOB=    15 NVA=    34 NVB=    34
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    4 centers at a time, making    1 passes doing MaxLOS=2.
 FoFDir/FoFCou used for L=0 through L=2.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Store integrals in memory, NReq=     1181205.
 CalDSu exits because no D1Ps are significant.
          There are   3 degrees of freedom in the 1st order CPHF.
     3 vectors were produced by pass  0.
 AX will form   3 AO Fock derivatives at one time.
     3 vectors were produced by pass  1.
     3 vectors were produced by pass  2.
     3 vectors were produced by pass  3.
     3 vectors were produced by pass  4.
     3 vectors were produced by pass  5.
     3 vectors were produced by pass  6.
     3 vectors were produced by pass  7.
     1 vectors were produced by pass  8.
     1 vectors were produced by pass  9.
     1 vectors were produced by pass 10.
 Inv2:  IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12.
 Inverted reduced A of dimension   27 with in-core refinement.
 Isotropic polarizability for W=    0.000000       21.59 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues -- -101.63758 -14.36649 -10.29409  -9.55266  -7.31787
 Alpha  occ. eigenvalues --   -7.30617  -7.30617  -0.96434  -0.90541  -0.58147
 Alpha  occ. eigenvalues --   -0.43975  -0.43975  -0.38717  -0.33508  -0.33508
 Alpha virt. eigenvalues --   -0.01564   0.01801   0.01801   0.17524   0.33829
 Alpha virt. eigenvalues --    0.39780   0.39780   0.52918   0.53435   0.53435
 Alpha virt. eigenvalues --    0.66132   0.74143   0.74143   0.76685   0.78981
 Alpha virt. eigenvalues --    0.78982   0.87789   0.87789   0.94434   1.20856
 Alpha virt. eigenvalues --    1.48843   1.49013   1.49013   1.59042   1.59042
 Alpha virt. eigenvalues --    1.93059   1.93059   2.56855   2.56855   2.60326
 Alpha virt. eigenvalues --    2.98036   3.83356   4.00773   4.39849
          Condensed to atoms (all electrons):
              1          2          3
     1  N    6.630336   0.806019  -0.054141
     2  C    0.806019   4.783148   0.201080
     3  Cl  -0.054141   0.201080  16.680600
 Mulliken atomic charges:
              1
     1  N   -0.382214
     2  C    0.209753
     3  Cl   0.172461
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.382214
     2  C    0.209753
     3  Cl   0.172461
 Sum of Mulliken charges=   0.00000
 APT atomic charges:
              1
     1  N   -0.254207
     2  C    0.308956
     3  Cl  -0.054749
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.254207
     2  C    0.308956
     3  Cl  -0.054749
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=   204.8050
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     2.4861  Tot=     2.4861
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -22.7176   YY=   -22.7176   ZZ=   -26.3929
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=     1.2251   YY=     1.2251   ZZ=    -2.4502
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    20.3936  XYY=     0.0000
  XXY=     0.0000  XXZ=     1.3811  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     1.3811  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -22.4297 YYYY=   -22.4297 ZZZZ=  -232.5010 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -7.4766 XXZZ=   -40.2869 YYZZ=   -40.2869
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 7.432568694020D+01 E-N=-1.457779192171D+03  KE= 5.507319715466D+02
  Exact polarizability:  12.770   0.000  12.770   0.000   0.000  39.228
 Approx polarizability:  17.469   0.000  17.469   0.000   0.000  74.756
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          7           0.000000000    0.000000000    0.000541057
    2          6           0.000000000    0.000000000   -0.001346797
    3         17           0.000000000    0.000000000    0.000805741
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001346797 RMS     0.000553356
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 Re-enter D2Numr: IAtom=  0 IXYZ=3 IStep= 1.
 Standard basis: 6-31G(d) (6D, 7F)
 The following finite field(s) will be applied:
 An electric field of              0.0000  0.0000 -0.0019
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned off.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    15 alpha electrons       15 beta electrons
       nuclear repulsion energy        74.3256869402 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T  NBF=    49
 NBsUse=    49 1.00D-06 NBFU=    49
 The nuclear repulsion energy is now        74.3256869402 hartrees.
 Initial guess read from the read-write file:
 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.
 Keep R1 integrals in memory in canonical form, NReq=     1291435.
 SCF Done:  E(RB+HF-LYP) =  -553.010355357     A.U. after    9 cycles
             Convg  =    0.1484D-08             -V/T =  2.0041
             S**2   =   0.0000
 Range of M.O.s used for correlation:     1    49
 NBasis=    49 NAE=    15 NBE=    15 NFC=     0 NFV=     0
 NROrb=     49 NOA=    15 NOB=    15 NVA=    34 NVB=    34
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    4 centers at a time, making    1 passes doing MaxLOS=2.
 FoFDir/FoFCou used for L=0 through L=2.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Store integrals in memory, NReq=     1181205.
 CalDSu exits because no D1Ps are significant.
          There are   3 degrees of freedom in the 1st order CPHF.
     3 vectors were produced by pass  0.
 AX will form   3 AO Fock derivatives at one time.
     3 vectors were produced by pass  1.
     3 vectors were produced by pass  2.
     3 vectors were produced by pass  3.
     3 vectors were produced by pass  4.
     3 vectors were produced by pass  5.
     3 vectors were produced by pass  6.
     3 vectors were produced by pass  7.
     1 vectors were produced by pass  8.
     1 vectors were produced by pass  9.
     1 vectors were produced by pass 10.
 Inv2:  IOpt= 1 Iter= 1 AM= 3.58D-16 Conv= 1.00D-12.
 Inverted reduced A of dimension   27 with in-core refinement.
 Isotropic polarizability for W=    0.000000       21.64 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.

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

            Population analysis using the SCF density.

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

 Alpha  occ. eigenvalues -- -101.63617 -14.36998 -10.29871  -9.55111  -7.31642
 Alpha  occ. eigenvalues --   -7.30457  -7.30457  -0.96551  -0.90770  -0.58000
 Alpha  occ. eigenvalues --   -0.43999  -0.43999  -0.39398  -0.33739  -0.33739
 Alpha virt. eigenvalues --   -0.01422   0.01389   0.01389   0.17486   0.34515
 Alpha virt. eigenvalues --    0.40171   0.40171   0.52353   0.53142   0.53142
 Alpha virt. eigenvalues --    0.65271   0.73727   0.73727   0.76490   0.79201
 Alpha virt. eigenvalues --    0.79201   0.87553   0.87553   0.94337   1.20827
 Alpha virt. eigenvalues --    1.48289   1.48552   1.48552   1.58629   1.58629
 Alpha virt. eigenvalues --    1.92554   1.92554   2.56365   2.56365   2.59807
 Alpha virt. eigenvalues --    2.97559   3.82869   4.00496   4.39853
          Condensed to atoms (all electrons):
              1          2          3
     1  N    6.645079   0.817676  -0.055067
     2  C    0.817676   4.765659   0.206857
     3  Cl  -0.055067   0.206857  16.650329
 Mulliken atomic charges:
              1
     1  N   -0.407689
     2  C    0.209808
     3  Cl   0.197881
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.407689
     2  C    0.209808
     3  Cl   0.197881
 Sum of Mulliken charges=   0.00000
 APT atomic charges:
              1
     1  N   -0.296923
     2  C    0.334072
     3  Cl  -0.037149
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.296923
     2  C    0.334072
     3  Cl  -0.037149
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=   204.9639
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     2.8639  Tot=     2.8639
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -22.6967   YY=   -22.6967   ZZ=   -26.6484
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=     1.3172   YY=     1.3172   ZZ=    -2.6345
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    22.2769  XYY=     0.0000
  XXY=     0.0000  XXZ=     1.5704  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     1.5704  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -22.3638 YYYY=   -22.3638 ZZZZ=  -234.7839 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -7.4546 XXZZ=   -40.3663 YYZZ=   -40.3663
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 7.432568694020D+01 E-N=-1.457754160409D+03  KE= 5.507282311607D+02
  Exact polarizability:  12.742   0.000  12.742   0.000   0.000  39.432
 Approx polarizability:  17.419   0.000  17.419   0.000   0.000  75.259
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          7           0.000000000    0.000000000   -0.000463288
    2          6           0.000000000    0.000000000    0.001238293
    3         17           0.000000000    0.000000000   -0.000775006
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001238293 RMS     0.000510842
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 NDeriv=   3 NFrqRd=  0 LFDDif=       0
 Re-enter D2Numr: IAtom=  0 IXYZ=3 IStep= 2.
 Maximum difference in off-diagonal polarizability  elements:
 I=  2 J=  1 Difference=    3.1405056567D-13
 Isotropic polarizability=       21.61 Bohr**3.
                1             2             3
      1  0.127559D+02
      2  0.000000D+00  0.127559D+02
      3  0.000000D+00  0.000000D+00  0.393287D+02
 Max difference between analytic and numerical dipole moments:
 I=  3 Difference=    3.1867866363D-05
 Max difference between off-diagonal polar derivs:
 MXY= 3 2 M=    8 D=    1.1224948441D-04
 Max difference in off-diagonal hyperpolarizabilities=    7.7212653468D-04 ZXX
 Final packed hyperpolarizability:
 K=  1 block:
                1
      1  0.000000D+00
 K=  2 block:
                1             2
      1  0.000000D+00
      2  0.000000D+00  0.000000D+00
 K=  3 block:
                1             2             3
      1  0.734934D+01
      2  0.000000D+00  0.734934D+01
      3  0.000000D+00  0.000000D+00 -0.537998D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---    0.0006    0.0007    0.0028    5.7902    5.7902  392.0348
 Low frequencies ---  392.0348  742.4631 2326.0771
 Diagonal vibrational polarizability:
        0.7171334       0.7171334       0.5844617
 Diagonal vibrational hyperpolarizability:
        0.0000000       0.0000000      -2.1157836
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                    PI                     PI                     SG
 Frequencies --   392.0348               392.0348               742.4631
 Red. masses --    12.7615                12.7615                17.9642
 Frc consts  --     1.1556                 1.1556                 5.8346
 IR Inten    --     4.0956                 4.0956                 7.9105
 Raman Activ --     2.0836                 2.0836                 4.6716
 Depolar (P) --     0.7500                 0.7500                 0.2060
 Depolar (U) --     0.8571                 0.8571                 0.3416
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   7     0.43  -0.12   0.00     0.12   0.43   0.00     0.00   0.00   0.70
   2   6    -0.86   0.23   0.00    -0.23  -0.86   0.00     0.00   0.00   0.54
   3  17     0.12  -0.03   0.00     0.03   0.12   0.00     0.00   0.00  -0.47
                     4
                    SG
 Frequencies --  2326.0771
 Red. masses --    12.7431
 Frc consts  --    40.6231
 IR Inten    --    39.8663
 Raman Activ --    48.6907
 Depolar (P) --     0.2913
 Depolar (U) --     0.4512
 Atom AN      X      Y      Z
   1   7     0.00   0.00   0.60
   2   6     0.00   0.00  -0.80
   3  17     0.00   0.00   0.04

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  7 and mass  14.00307
 Atom  2 has atomic number  6 and mass  12.00000
 Atom  3 has atomic number 17 and mass  34.96885
 Molecular mass:    60.97193 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     0.00000 306.14246 306.14246
           X            0.00000   1.00000   0.00000
           Y            0.00000   0.00000   1.00000
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  1.
 Rotational temperature (Kelvin)      0.28292
 Rotational constant (GHZ):           5.895103
 Zero-point vibrational energy      23043.7 (Joules/Mol)
                                    5.50758 (Kcal/Mol)
 Warning -- explicit consideration of   2 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    564.05   564.05  1068.24  3346.70
          (Kelvin)
 
 Zero-point correction=                           0.008777 (Hartree/Particle)
 Thermal correction to Energy=                    0.011869
 Thermal correction to Enthalpy=                  0.012813
 Thermal correction to Gibbs Free Energy=        -0.013940
 Sum of electronic and zero-point Energies=           -552.999520
 Sum of electronic and thermal Energies=              -552.996428
 Sum of electronic and thermal Enthalpies=            -552.995484
 Sum of electronic and thermal Free Energies=         -553.022237
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    7.448              8.696             56.307
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             38.243
 Rotational               0.592              1.987             15.819
 Vibrational              5.966              3.728              2.245
 Vibration  1             0.759              1.487              0.992
 Vibration  2             0.759              1.487              0.992
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.258264D+07          6.412063         14.764321
 Total V=0       0.281284D+11         10.449144         24.060044
 Vib (Bot)       0.130961D-03         -3.882858         -8.940611
 Vib (Bot)  1    0.457279D+00         -0.339819         -0.782462
 Vib (Bot)  2    0.457279D+00         -0.339819         -0.782462
 Vib (V=0)       0.142634D+01          0.154223          0.355112
 Vib (V=0)  1    0.117757D+01          0.070988          0.163455
 Vib (V=0)  2    0.117757D+01          0.070988          0.163455
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.187133D+08          7.272150         16.744744
 Rotational      0.105383D+04          3.022771          6.960188
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          7           0.000077327    0.000000011    0.000000000
    2          6          -0.000082639   -0.000000012    0.000000000
    3         17           0.000005312    0.000000001    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000082639 RMS     0.000037766
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  N         0.000077(   1)      0.000000(   4)      0.000000(   7)
   2  C        -0.000083(   2)      0.000000(   5)      0.000000(   8)
   3  Cl        0.000005(   3)      0.000000(   6)      0.000000(   9)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000082639 RMS     0.000037766

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 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:
                          X1        Y1        Z1        X2        Y2
           X1           1.23221
           Y1           0.00018   0.01772
           Z1           0.00000   0.00000   0.01772
           X2          -1.21736  -0.00017   0.00000   1.53677
           Y2          -0.00017  -0.03022   0.00000   0.00022   0.05158
           Z2           0.00000   0.00000  -0.03022   0.00000   0.00000
           X3          -0.01485   0.00000   0.00000  -0.31941  -0.00004
           Y3           0.00000   0.01250   0.00000  -0.00004  -0.02136
           Z3           0.00000   0.00000   0.01250   0.00000   0.00000
                          Z2        X3        Y3        Z3
           Z2           0.05158
           X3           0.00000   0.33426
           Y3           0.00000   0.00005   0.00886
           Z3          -0.02136   0.00000   0.00000   0.00886
     Eigenvalues ---    0.07674   0.07674   0.44390   2.62688
 Angle between quadratic step and forces=  16.58 degrees.
 Linear search not attempted -- first point.
 TrRot= -0.000001  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -3.44752   0.00008   0.00000   0.00004   0.00004  -3.44748
    Y1       -0.00050   0.00000   0.00000   0.00000   0.00000  -0.00050
    Z1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    X2       -1.24919  -0.00008   0.00000  -0.00003  -0.00003  -1.24921
    Y2       -0.00018   0.00000   0.00000   0.00000   0.00000  -0.00018
    Z2        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    X3        1.86046   0.00001   0.00000  -0.00001  -0.00001   1.86045
    Y3        0.00027   0.00000   0.00000   0.00000   0.00000   0.00027
    Z3        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.000083     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.000036     0.001800     YES
 RMS     Displacement     0.000015     0.001200     YES
 Predicted change in Energy=-2.484640D-09
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1Cl1N1|PCUSER|17-Dec-2010|0||# B3LY
 P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chlorocyanogen ( Cyanogen chlori
 de )||0,1|N,-1.8243482053,-0.0002649829,0.|C,-0.6610414922,-0.00009601
 49,0.|Cl,0.9845109642,0.0001429982,0.||Version=x86-Win32-G03RevB.04|St
 ate=1-SG|HF=-553.0082964|RMSD=3.362e-009|RMSF=3.777e-005|Dipole=1.0523
 417,0.0001529,0.|DipoleDeriv=-0.2656765,0.0000021,0.,0.0000021,-0.2804
 562,0.,0.,0.,-0.2804562,0.6838181,0.0000789,0.,0.0000789,0.1402877,0.,
 0.,0.,0.1402876,-0.4181416,-0.0000811,0.,-0.0000811,0.1401686,0.,0.,0.
 ,0.1401686|Polar=39.3286706,0.0038596,12.7559415,0.,0.,12.7559409|Pola
 rDeriv=-21.5293831,-0.0020404,-1.2935503,0.,0.,-1.2935502,-0.0013294,-
 6.1883541,-0.0019856,0.,0.,-0.0001879,0.,0.,0.,-6.1883539,-0.0008988,0
 .,15.8996387,0.0019695,0.321742,0.,0.,0.3217417,0.0017231,2.0182423,0.
 000633,0.,0.,0.0000467,0.,0.,0.,2.0182421,0.0002931,0.,5.6297444,0.000
 0709,0.9718084,0.,0.,0.9718084,-0.0003937,4.1701117,0.0013526,0.,0.,0.
 0001412,0.,0.,0.,4.1701118,0.0006057,0.|HyperPolar=-53.7997787,-0.0099
 493,7.3493366,0.0032024,0.,0.,0.,7.3493382,0.0010675,0.|PG=C*V [C*(N1C
 1Cl1)]|NImag=0||1.23221065,0.00017640,0.01772391,0.,0.,0.01772389,-1.2
 1736040,-0.00017243,0.,1.53677025,-0.00017243,-0.03022455,0.,0.0002157
 2,0.05158199,0.,0.,-0.03022452,0.,0.,0.05158195,-0.01485025,-0.0000039
 7,0.,-0.31940985,-0.00004329,0.,0.33426010,-0.00000397,0.01250063,0.,-
 0.00004329,-0.02135744,0.,0.00004726,0.00885681,0.,0.,0.01250063,0.,0.
 ,-0.02135743,0.,0.,0.00885680||-0.00007733,-0.00000001,0.,0.00008264,0
 .00000001,0.,-0.00000531,0.,0.|||@


 MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU   
 Job cpu time:  0 days  0 hours  0 minutes 58.0 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      9 Scr=      1
 Normal termination of Gaussian 03 at Fri Dec 17 01:01:09 2010.