Default is to use a total of   8 processors:
                                8 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=      3312.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 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
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64W-G09RevD.01 13-Apr-2013
                22-Feb-2019 
 ******************************************
 %chk=\\icnas1.cc.ic.ac.uk\sy4618\Comp labs 3\01524069_Cl2opt.chk
 Default route:  MaxDisk=10GB
 ----------------------------------------------------------------------
 # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 
 pop=(full,nbo)
 ----------------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=3,28=1,40=1/1,7;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=3,19=2,28=1,40=1/1,7;
 99/9=1/99;
 ---------------
 01524069_Cl2opt
 ---------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 Cl                   -2.17507   0.27851   0. 
 Cl                   -0.2122    0.35809   0. 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.9645         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0       -2.175066    0.278515    0.000000
      2         17           0       -0.212202    0.358090    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    Cl2
 Framework group  D*H[C*(Cl.Cl)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0        0.000000    0.000000    0.982239
      2         17           0        0.000000    0.000000   -0.982239
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      7.4898290      7.4898290
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
    38 basis functions,   104 primitive gaussians,    38 cartesian basis functions
    17 alpha electrons       17 beta electrons
       nuclear repulsion energy        77.8488177635 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    38 RedAO= T EigKep=  2.77D-02  NBF=    10     1     4     4     1    10     4     4
 NBsUse=    38 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     4     4     1    10     4     4
 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
                 (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIG) (PIG) (SGU) (SGG) (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1164887.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -920.347712927     A.U. after   10 cycles
            NFock= 10  Conv=0.47D-08     -V/T= 2.0028

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG)
                 (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
                 (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIG) (PIG) (SGU) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues -- -101.59934-101.59934  -9.51613  -9.51613  -7.28357
 Alpha  occ. eigenvalues --   -7.28350  -7.26820  -7.26820  -7.26818  -7.26818
 Alpha  occ. eigenvalues --   -0.95341  -0.76897  -0.48114  -0.41575  -0.41575
 Alpha  occ. eigenvalues --   -0.30715  -0.30715
 Alpha virt. eigenvalues --   -0.11699   0.31207   0.37291   0.37547   0.40807
 Alpha virt. eigenvalues --    0.40807   0.45533   0.45533   0.52162   0.68854
 Alpha virt. eigenvalues --    0.68854   0.78263   0.81209   0.81210   0.84652
 Alpha virt. eigenvalues --    0.84652   0.96685   0.96685   1.29927   4.09327
 Alpha virt. eigenvalues --    4.24241
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGU)--O  (SGG)--O  (SGG)--O  (SGU)--O  (SGG)--O
     Eigenvalues --  -101.59934-101.59934  -9.51613  -9.51613  -7.28357
   1 1   Cl 1S          0.70428   0.70428  -0.20129  -0.20128  -0.00156
   2        2S          0.01072   0.01072   0.72275   0.72290   0.00563
   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        -0.00005  -0.00003  -0.00522  -0.00501   0.70059
   6        3S         -0.01488  -0.01486   0.05270   0.05246  -0.00155
   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         0.00010  -0.00004  -0.00039  -0.00124   0.02062
  10        4S          0.00128   0.00105  -0.00767  -0.01260  -0.00060
  11        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
  13        4PZ        -0.00010   0.00000   0.00034   0.00308  -0.00613
  14        5XX         0.00534   0.00535  -0.01202  -0.01163   0.00025
  15        5YY         0.00534   0.00535  -0.01202  -0.01163   0.00025
  16        5ZZ         0.00528   0.00539  -0.01209  -0.01064   0.00088
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S         -0.70428   0.70428  -0.20129   0.20128  -0.00156
  21        2S         -0.01072   0.01072   0.72275  -0.72290   0.00563
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        2PZ        -0.00005   0.00003   0.00522  -0.00501  -0.70059
  25        3S          0.01488  -0.01486   0.05270  -0.05246  -0.00155
  26        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  28        3PZ         0.00010   0.00004   0.00039  -0.00124  -0.02062
  29        4S         -0.00128   0.00105  -0.00767   0.01260  -0.00060
  30        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
  32        4PZ        -0.00010   0.00000  -0.00034   0.00308   0.00613
  33        5XX        -0.00534   0.00535  -0.01202   0.01163   0.00025
  34        5YY        -0.00534   0.00535  -0.01202   0.01163   0.00025
  35        5ZZ        -0.00528   0.00539  -0.01209   0.01064   0.00088
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                       (SGU)--O  (PIG)--O  (PIG)--O  (PIU)--O  (PIU)--O
     Eigenvalues --    -7.28350  -7.26820  -7.26820  -7.26818  -7.26818
   1 1   Cl 1S         -0.00154   0.00000   0.00000   0.00000   0.00000
   2        2S          0.00560   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.70082   0.00000   0.70091   0.00000
   4        2PY         0.00000   0.00000   0.70082   0.00000   0.70091
   5        2PZ         0.70025   0.00000   0.00000   0.00000   0.00000
   6        3S          0.00016   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.02000   0.00000   0.01964   0.00000
   8        3PY         0.00000   0.00000   0.02000   0.00000   0.01964
   9        3PZ         0.02186   0.00000   0.00000   0.00000   0.00000
  10        4S          0.00315   0.00000   0.00000   0.00000   0.00000
  11        4PX         0.00000  -0.00626   0.00000  -0.00478   0.00000
  12        4PY         0.00000   0.00000  -0.00626   0.00000  -0.00478
  13        4PZ        -0.00728   0.00000   0.00000   0.00000   0.00000
  14        5XX         0.00022   0.00000   0.00000   0.00000   0.00000
  15        5YY         0.00022   0.00000   0.00000   0.00000   0.00000
  16        5ZZ        -0.00206   0.00000   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000  -0.00037   0.00000  -0.00028   0.00000
  19        5YZ         0.00000   0.00000  -0.00037   0.00000  -0.00028
  20 2   Cl 1S          0.00154   0.00000   0.00000   0.00000   0.00000
  21        2S         -0.00560   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000  -0.70082   0.00000   0.70091   0.00000
  23        2PY         0.00000   0.00000  -0.70082   0.00000   0.70091
  24        2PZ         0.70025   0.00000   0.00000   0.00000   0.00000
  25        3S         -0.00016   0.00000   0.00000   0.00000   0.00000
  26        3PX         0.00000  -0.02000   0.00000   0.01964   0.00000
  27        3PY         0.00000   0.00000  -0.02000   0.00000   0.01964
  28        3PZ         0.02186   0.00000   0.00000   0.00000   0.00000
  29        4S         -0.00315   0.00000   0.00000   0.00000   0.00000
  30        4PX         0.00000   0.00626   0.00000  -0.00478   0.00000
  31        4PY         0.00000   0.00000   0.00626   0.00000  -0.00478
  32        4PZ        -0.00728   0.00000   0.00000   0.00000   0.00000
  33        5XX        -0.00022   0.00000   0.00000   0.00000   0.00000
  34        5YY        -0.00022   0.00000   0.00000   0.00000   0.00000
  35        5ZZ         0.00206   0.00000   0.00000   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000  -0.00037   0.00000   0.00028   0.00000
  38        5YZ         0.00000   0.00000  -0.00037   0.00000   0.00028
                          11        12        13        14        15
                       (SGG)--O  (SGU)--O  (SGG)--O  (PIU)--O  (PIU)--O
     Eigenvalues --    -0.95341  -0.76897  -0.48114  -0.41575  -0.41575
   1 1   Cl 1S          0.05667   0.06276   0.01884   0.00000   0.00000
   2        2S         -0.25355  -0.28203  -0.08776   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000  -0.19797   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000  -0.19797
   5        2PZ         0.05943  -0.03087  -0.20368   0.00000   0.00000
   6        3S          0.50380   0.58622   0.18663   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.50509   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.50509
   9        3PZ        -0.14432   0.06991   0.52125   0.00000   0.00000
  10        4S          0.16637   0.26489   0.14975   0.00000   0.00000
  11        4PX         0.00000   0.00000   0.00000   0.24059   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000   0.24059
  13        4PZ        -0.01527   0.00677   0.17244   0.00000   0.00000
  14        5XX        -0.01855  -0.00489   0.01288   0.00000   0.00000
  15        5YY        -0.01855  -0.00489   0.01288   0.00000   0.00000
  16        5ZZ         0.04237  -0.01187  -0.05985   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000  -0.03871   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000  -0.03871
  20 2   Cl 1S          0.05667  -0.06276   0.01884   0.00000   0.00000
  21        2S         -0.25355   0.28203  -0.08776   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000  -0.19797   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000  -0.19797
  24        2PZ        -0.05943  -0.03087   0.20368   0.00000   0.00000
  25        3S          0.50380  -0.58622   0.18663   0.00000   0.00000
  26        3PX         0.00000   0.00000   0.00000   0.50509   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000   0.50509
  28        3PZ         0.14432   0.06991  -0.52125   0.00000   0.00000
  29        4S          0.16637  -0.26489   0.14975   0.00000   0.00000
  30        4PX         0.00000   0.00000   0.00000   0.24059   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.24059
  32        4PZ         0.01527   0.00677  -0.17244   0.00000   0.00000
  33        5XX        -0.01855   0.00489   0.01288   0.00000   0.00000
  34        5YY        -0.01855   0.00489   0.01288   0.00000   0.00000
  35        5ZZ         0.04237   0.01187  -0.05985   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.03871   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.03871
                          16        17        18        19        20
                       (PIG)--O  (PIG)--O  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --    -0.30715  -0.30715  -0.11699   0.31207   0.37291
   1 1   Cl 1S          0.00000   0.00000  -0.02028  -0.04927  -0.02696
   2        2S          0.00000   0.00000   0.09300   0.06663   0.04643
   3        2PX        -0.21470   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.21470   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -0.21267   0.01206   0.19082
   6        3S          0.00000   0.00000  -0.21273  -0.96257  -0.51395
   7        3PX         0.56037   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.56037   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.56989   0.00025  -0.71033
  10        4S          0.00000   0.00000  -0.40140   1.08786   0.25385
  11        4PX         0.31717   0.00000   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.31717   0.00000   0.00000   0.00000
  13        4PZ         0.00000   0.00000   0.62911   0.00962   0.97186
  14        5XX         0.00000   0.00000  -0.02280  -0.00568  -0.01424
  15        5YY         0.00000   0.00000  -0.02280  -0.00568  -0.01424
  16        5ZZ         0.00000   0.00000   0.06145  -0.24402  -0.06714
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.01429   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.01429   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.02028  -0.04927   0.02696
  21        2S          0.00000   0.00000  -0.09300   0.06663  -0.04643
  22        2PX         0.21470   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.21470   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000  -0.21267  -0.01206   0.19082
  25        3S          0.00000   0.00000   0.21273  -0.96257   0.51395
  26        3PX        -0.56037   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.56037   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.56989  -0.00025  -0.71033
  29        4S          0.00000   0.00000   0.40140   1.08786  -0.25385
  30        4PX        -0.31717   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.31717   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.62911  -0.00962   0.97186
  33        5XX         0.00000   0.00000   0.02280  -0.00568   0.01424
  34        5YY         0.00000   0.00000   0.02280  -0.00568   0.01424
  35        5ZZ         0.00000   0.00000  -0.06145  -0.24402   0.06714
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.01429   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.01429   0.00000   0.00000   0.00000
                          21        22        23        24        25
                       (SGG)--V  (PIU)--V  (PIU)--V  (PIG)--V  (PIG)--V
     Eigenvalues --     0.37547   0.40807   0.40807   0.45533   0.45533
   1 1   Cl 1S         -0.01069   0.00000   0.00000   0.00000   0.00000
   2        2S          0.04374   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000  -0.21601   0.00000   0.20294   0.00000
   4        2PY         0.00000   0.00000  -0.21601   0.00000   0.20294
   5        2PZ         0.14681   0.00000   0.00000   0.00000   0.00000
   6        3S         -0.16457   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.82596   0.00000  -0.80377   0.00000
   8        3PY         0.00000   0.00000   0.82596   0.00000  -0.80377
   9        3PZ        -0.65085   0.00000   0.00000   0.00000   0.00000
  10        4S          0.27324   0.00000   0.00000   0.00000   0.00000
  11        4PX         0.00000  -0.75733   0.00000   1.08561   0.00000
  12        4PY         0.00000   0.00000  -0.75733   0.00000   1.08561
  13        4PZ         0.80415   0.00000   0.00000   0.00000   0.00000
  14        5XX        -0.12784   0.00000   0.00000   0.00000   0.00000
  15        5YY        -0.12784   0.00000   0.00000   0.00000   0.00000
  16        5ZZ         0.33829   0.00000   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.02359   0.00000   0.10896   0.00000
  19        5YZ         0.00000   0.00000   0.02359   0.00000   0.10896
  20 2   Cl 1S         -0.01069   0.00000   0.00000   0.00000   0.00000
  21        2S          0.04374   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000  -0.21601   0.00000  -0.20294   0.00000
  23        2PY         0.00000   0.00000  -0.21601   0.00000  -0.20294
  24        2PZ        -0.14681   0.00000   0.00000   0.00000   0.00000
  25        3S         -0.16457   0.00000   0.00000   0.00000   0.00000
  26        3PX         0.00000   0.82596   0.00000   0.80377   0.00000
  27        3PY         0.00000   0.00000   0.82596   0.00000   0.80377
  28        3PZ         0.65085   0.00000   0.00000   0.00000   0.00000
  29        4S          0.27324   0.00000   0.00000   0.00000   0.00000
  30        4PX         0.00000  -0.75733   0.00000  -1.08561   0.00000
  31        4PY         0.00000   0.00000  -0.75733   0.00000  -1.08561
  32        4PZ        -0.80415   0.00000   0.00000   0.00000   0.00000
  33        5XX        -0.12784   0.00000   0.00000   0.00000   0.00000
  34        5YY        -0.12784   0.00000   0.00000   0.00000   0.00000
  35        5ZZ         0.33829   0.00000   0.00000   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000  -0.02359   0.00000   0.10896   0.00000
  38        5YZ         0.00000   0.00000  -0.02359   0.00000   0.10896
                          26        27        28        29        30
                       (SGU)--V  (PIU)--V  (PIU)--V  (SGG)--V  (DLTG)--
     Eigenvalues --     0.52162   0.68854   0.68854   0.78263   0.81209
   1 1   Cl 1S         -0.04358   0.00000   0.00000  -0.01924   0.00000
   2        2S         -0.00518   0.00000   0.00000   0.04040   0.00000
   3        2PX         0.00000   0.00000  -0.00366   0.00000   0.00000
   4        2PY         0.00000  -0.00366   0.00000   0.00000   0.00000
   5        2PZ        -0.10424   0.00000   0.00000  -0.13925   0.00000
   6        3S         -1.06230   0.00000   0.00000  -0.39244   0.00000
   7        3PX         0.00000   0.00000  -0.01127   0.00000   0.00000
   8        3PY         0.00000  -0.01127   0.00000   0.00000   0.00000
   9        3PZ         0.41503   0.00000   0.00000   0.56261   0.00000
  10        4S          2.66020   0.00000   0.00000   0.15911   0.00000
  11        4PX         0.00000   0.00000   0.09138   0.00000   0.00000
  12        4PY         0.00000   0.09138   0.00000   0.00000   0.00000
  13        4PZ        -1.62937   0.00000   0.00000  -0.49897   0.00000
  14        5XX        -0.00160   0.00000   0.00000  -0.27512   0.00000
  15        5YY        -0.00160   0.00000   0.00000  -0.27512   0.00000
  16        5ZZ        -0.22173   0.00000   0.00000   0.58127   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.70510
  18        5XZ         0.00000   0.00000   0.68955   0.00000   0.00000
  19        5YZ         0.00000   0.68955   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.04358   0.00000   0.00000  -0.01924   0.00000
  21        2S          0.00518   0.00000   0.00000   0.04040   0.00000
  22        2PX         0.00000   0.00000  -0.00366   0.00000   0.00000
  23        2PY         0.00000  -0.00366   0.00000   0.00000   0.00000
  24        2PZ        -0.10424   0.00000   0.00000   0.13925   0.00000
  25        3S          1.06230   0.00000   0.00000  -0.39244   0.00000
  26        3PX         0.00000   0.00000  -0.01127   0.00000   0.00000
  27        3PY         0.00000  -0.01127   0.00000   0.00000   0.00000
  28        3PZ         0.41503   0.00000   0.00000  -0.56261   0.00000
  29        4S         -2.66020   0.00000   0.00000   0.15911   0.00000
  30        4PX         0.00000   0.00000   0.09138   0.00000   0.00000
  31        4PY         0.00000   0.09138   0.00000   0.00000   0.00000
  32        4PZ        -1.62937   0.00000   0.00000   0.49897   0.00000
  33        5XX         0.00160   0.00000   0.00000  -0.27512   0.00000
  34        5YY         0.00160   0.00000   0.00000  -0.27512   0.00000
  35        5ZZ         0.22173   0.00000   0.00000   0.58127   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.70510
  37        5XZ         0.00000   0.00000  -0.68955   0.00000   0.00000
  38        5YZ         0.00000  -0.68955   0.00000   0.00000   0.00000
                          31        32        33        34        35
                       (DLTG)--  (DLTU)--  (DLTU)--  (PIG)--V  (PIG)--V
     Eigenvalues --     0.81210   0.84652   0.84652   0.96685   0.96685
   1 1   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000  -0.03112   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000  -0.03112
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
   6        3S          0.00000   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.15051   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.15051
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  10        4S          0.00000   0.00000   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000   0.00000  -0.30787   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000  -0.30787
  13        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  14        5XX         0.61064   0.00000   0.61412   0.00000   0.00000
  15        5YY        -0.61064   0.00000  -0.61412   0.00000   0.00000
  16        5ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.70913   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.72411   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.72411
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000   0.03112   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.03112
  24        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00000   0.00000   0.00000   0.00000   0.00000
  26        3PX         0.00000   0.00000   0.00000  -0.15051   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000  -0.15051
  28        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4S          0.00000   0.00000   0.00000   0.00000   0.00000
  30        4PX         0.00000   0.00000   0.00000   0.30787   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.30787
  32        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  33        5XX         0.61064   0.00000  -0.61412   0.00000   0.00000
  34        5YY        -0.61064   0.00000   0.61412   0.00000   0.00000
  35        5ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  36        5XY         0.00000  -0.70913   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.72411   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.72411
                          36        37        38
                       (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     1.29927   4.09327   4.24241
   1 1   Cl 1S         -0.00951   0.12184   0.12007
   2        2S         -0.06692  -0.57151  -0.57624
   3        2PX         0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000
   5        2PZ         0.03024   0.00156  -0.00900
   6        3S         -0.39802   3.89079   3.86401
   7        3PX         0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000
   9        3PZ        -0.03656   0.02420   0.01750
  10        4S          1.57347   0.04577   0.32961
  11        4PX         0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000
  13        4PZ        -1.02758  -0.02176  -0.19150
  14        5XX        -0.46439  -1.74998  -1.74138
  15        5YY        -0.46439  -1.74998  -1.74138
  16        5ZZ         0.74410  -1.69159  -1.74244
  17        5XY         0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00951   0.12184  -0.12007
  21        2S          0.06692  -0.57151   0.57624
  22        2PX         0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000
  24        2PZ         0.03024  -0.00156  -0.00900
  25        3S          0.39802   3.89079  -3.86401
  26        3PX         0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000
  28        3PZ        -0.03656  -0.02420   0.01750
  29        4S         -1.57347   0.04577  -0.32961
  30        4PX         0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000
  32        4PZ        -1.02758   0.02176  -0.19150
  33        5XX         0.46439  -1.74998   1.74138
  34        5YY         0.46439  -1.74998   1.74138
  35        5ZZ        -0.74410  -1.69159   1.74244
  36        5XY         0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   Cl 1S          2.16110
   2        2S         -0.61923   2.39352
   3        2PX         0.00000   0.00000   2.13543
   4        2PY         0.00000   0.00000   0.00000   2.13543
   5        2PZ        -0.00515   0.02396   0.00000   0.00000   2.05439
   6        3S          0.05350  -0.46753   0.00000   0.00000  -0.05536
   7        3PX         0.00000   0.00000  -0.38505   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.38505   0.00000
   9        3PZ         0.01266  -0.05962   0.00000   0.00000  -0.17429
  10        4S          0.06918  -0.28928   0.00000   0.00000  -0.05381
  11        4PX         0.00000   0.00000  -0.24694   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.24694   0.00000
  13        4PZ         0.00415  -0.02156   0.00000   0.00000  -0.09130
  14        5XX         0.02234  -0.02405   0.00000   0.00000  -0.00626
  15        5YY         0.02234  -0.02405   0.00000   0.00000  -0.00626
  16        5ZZ         0.02525  -0.03693   0.00000   0.00000   0.02872
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00828   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00828   0.00000
  20 2   Cl 1S         -0.00073   0.00340   0.00000   0.00000   0.00301
  21        2S          0.00340  -0.01554   0.00000   0.00000  -0.01206
  22        2PX         0.00000   0.00000  -0.01356   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000  -0.01356   0.00000
  24        2PZ        -0.00301   0.01206   0.00000   0.00000  -0.08909
  25        3S         -0.00950   0.04274   0.00000   0.00000   0.01763
  26        3PX         0.00000   0.00000   0.04014   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.04014   0.00000
  28        3PZ         0.00602  -0.02233   0.00000   0.00000   0.22690
  29        4S         -0.01104   0.04585   0.00000   0.00000  -0.03017
  30        4PX         0.00000   0.00000   0.04300   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.04300   0.00000
  32        4PZ        -0.00516   0.02265   0.00000   0.00000   0.07001
  33        5XX        -0.00083   0.00382   0.00000   0.00000  -0.00771
  34        5YY        -0.00083   0.00382   0.00000   0.00000  -0.00771
  35        5ZZ         0.00477  -0.01975   0.00000   0.00000   0.03282
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000  -0.02159   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000  -0.02159   0.00000
                           6         7         8         9        10
   6        3S          1.27654
   7        3PX         0.00000   1.13984
   8        3PY         0.00000   0.00000   1.13984
   9        3PZ         0.13087   0.00000   0.00000   0.59664
  10        4S          0.53190   0.00000   0.00000   0.14527   0.24100
  11        4PX         0.00000   0.59808   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.59808   0.00000   0.00000
  13        4PZ         0.05729   0.00000   0.00000   0.18454   0.05003
  14        5XX        -0.02242   0.00000   0.00000   0.01816  -0.00440
  15        5YY        -0.02242   0.00000   0.00000   0.01816  -0.00440
  16        5ZZ         0.00373   0.00000   0.00000  -0.07630  -0.00965
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000  -0.02311   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000  -0.02311   0.00000   0.00000
  20 2   Cl 1S         -0.00950   0.00000   0.00000  -0.00602  -0.01104
  21        2S          0.04274   0.00000   0.00000   0.02233   0.04585
  22        2PX         0.00000   0.04014   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.04014   0.00000   0.00000
  24        2PZ        -0.01763   0.00000   0.00000   0.22690   0.03017
  25        3S         -0.10996   0.00000   0.00000  -0.03280  -0.08651
  26        3PX         0.00000  -0.11783   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.11783   0.00000   0.00000
  28        3PZ         0.03280   0.00000   0.00000  -0.57518  -0.07086
  29        4S         -0.08651   0.00000   0.00000   0.07086  -0.04035
  30        4PX         0.00000  -0.11236   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.11236   0.00000   0.00000
  32        4PZ        -0.04078   0.00000   0.00000  -0.18330  -0.04310
  33        5XX        -0.00820   0.00000   0.00000   0.01945   0.00016
  34        5YY        -0.00820   0.00000   0.00000   0.01945   0.00016
  35        5ZZ         0.03411   0.00000   0.00000  -0.07285   0.00239
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.05512   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.05512   0.00000   0.00000
                          11        12        13        14        15
  11        4PX         0.31709
  12        4PY         0.00000   0.31709
  13        4PZ         0.00000   0.00000   0.06023
  14        5XX         0.00000   0.00000   0.00486   0.00174
  15        5YY         0.00000   0.00000   0.00486   0.00174   0.00174
  16        5ZZ         0.00000   0.00000  -0.02215  -0.00235  -0.00235
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ        -0.00955   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000  -0.00955   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00516  -0.00083  -0.00083
  21        2S          0.00000   0.00000  -0.02265   0.00382   0.00382
  22        2PX         0.04300   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.04300   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000   0.07001   0.00771   0.00771
  25        3S          0.00000   0.00000   0.04078  -0.00820  -0.00820
  26        3PX        -0.11236   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.11236   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000  -0.18330  -0.01945  -0.01945
  29        4S          0.00000   0.00000   0.04310   0.00016   0.00016
  30        4PX        -0.08546   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.08546   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000  -0.05980  -0.00514  -0.00514
  33        5XX         0.00000   0.00000   0.00514   0.00099   0.00099
  34        5YY         0.00000   0.00000   0.00514   0.00099   0.00099
  35        5ZZ         0.00000   0.00000  -0.02176  -0.00318  -0.00318
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.02769   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.02769   0.00000   0.00000   0.00000
                          16        17        18        19        20
  16        5ZZ         0.01168
  17        5XY         0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00341
  19        5YZ         0.00000   0.00000   0.00000   0.00341
  20 2   Cl 1S          0.00477   0.00000   0.00000   0.00000   2.16110
  21        2S         -0.01975   0.00000   0.00000   0.00000  -0.61923
  22        2PX         0.00000   0.00000   0.02159   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.02159   0.00000
  24        2PZ        -0.03282   0.00000   0.00000   0.00000   0.00515
  25        3S          0.03411   0.00000   0.00000   0.00000   0.05350
  26        3PX         0.00000   0.00000  -0.05512   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000  -0.05512   0.00000
  28        3PZ         0.07285   0.00000   0.00000   0.00000  -0.01266
  29        4S          0.00239   0.00000   0.00000   0.00000   0.06918
  30        4PX         0.00000   0.00000  -0.02769   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000  -0.02769   0.00000
  32        4PZ         0.02176   0.00000   0.00000   0.00000  -0.00415
  33        5XX        -0.00318   0.00000   0.00000   0.00000   0.02234
  34        5YY        -0.00318   0.00000   0.00000   0.00000   0.02234
  35        5ZZ         0.01053   0.00000   0.00000   0.00000   0.02525
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000  -0.00259   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000  -0.00259   0.00000
                          21        22        23        24        25
  21        2S          2.39352
  22        2PX         0.00000   2.13543
  23        2PY         0.00000   0.00000   2.13543
  24        2PZ        -0.02396   0.00000   0.00000   2.05439
  25        3S         -0.46753   0.00000   0.00000   0.05536   1.27654
  26        3PX         0.00000  -0.38505   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.38505   0.00000   0.00000
  28        3PZ         0.05962   0.00000   0.00000  -0.17429  -0.13087
  29        4S         -0.28928   0.00000   0.00000   0.05381   0.53190
  30        4PX         0.00000  -0.24694   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.24694   0.00000   0.00000
  32        4PZ         0.02156   0.00000   0.00000  -0.09130  -0.05729
  33        5XX        -0.02405   0.00000   0.00000   0.00626  -0.02242
  34        5YY        -0.02405   0.00000   0.00000   0.00626  -0.02242
  35        5ZZ        -0.03693   0.00000   0.00000  -0.02872   0.00373
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000  -0.00828   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000  -0.00828   0.00000   0.00000
                          26        27        28        29        30
  26        3PX         1.13984
  27        3PY         0.00000   1.13984
  28        3PZ         0.00000   0.00000   0.59664
  29        4S          0.00000   0.00000  -0.14527   0.24100
  30        4PX         0.59808   0.00000   0.00000   0.00000   0.31709
  31        4PY         0.00000   0.59808   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.18454  -0.05003   0.00000
  33        5XX         0.00000   0.00000  -0.01816  -0.00440   0.00000
  34        5YY         0.00000   0.00000  -0.01816  -0.00440   0.00000
  35        5ZZ         0.00000   0.00000   0.07630  -0.00965   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.02311   0.00000   0.00000   0.00000   0.00955
  38        5YZ         0.00000   0.02311   0.00000   0.00000   0.00000
                          31        32        33        34        35
  31        4PY         0.31709
  32        4PZ         0.00000   0.06023
  33        5XX         0.00000  -0.00486   0.00174
  34        5YY         0.00000  -0.00486   0.00174   0.00174
  35        5ZZ         0.00000   0.02215  -0.00235  -0.00235   0.01168
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00955   0.00000   0.00000   0.00000   0.00000
                          36        37        38
  36        5XY         0.00000
  37        5XZ         0.00000   0.00341
  38        5YZ         0.00000   0.00000   0.00341
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   Cl 1S          2.16110
   2        2S         -0.16546   2.39352
   3        2PX         0.00000   0.00000   2.13543
   4        2PY         0.00000   0.00000   0.00000   2.13543
   5        2PZ         0.00000   0.00000   0.00000   0.00000   2.05439
   6        3S          0.00060  -0.15700   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.12531   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.12531   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -0.05672
  10        4S          0.00236  -0.07396   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000  -0.01763   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.01763   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.00000  -0.00652
  14        5XX         0.00006  -0.00369   0.00000   0.00000   0.00000
  15        5YY         0.00006  -0.00369   0.00000   0.00000   0.00000
  16        5ZZ         0.00006  -0.00566   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00000   0.00015   0.00000   0.00000  -0.00006
  26        3PX         0.00000   0.00000   0.00004   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00004   0.00000
  28        3PZ         0.00001  -0.00022   0.00000   0.00000  -0.00212
  29        4S         -0.00005   0.00180   0.00000   0.00000   0.00046
  30        4PX         0.00000   0.00000   0.00047   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00047   0.00000
  32        4PZ        -0.00007   0.00238   0.00000   0.00000  -0.00210
  33        5XX         0.00000   0.00000   0.00000   0.00000   0.00000
  34        5YY         0.00000   0.00000   0.00000   0.00000   0.00000
  35        5ZZ         0.00000  -0.00006   0.00000   0.00000  -0.00013
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000  -0.00001   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000  -0.00001   0.00000
                           6         7         8         9        10
   6        3S          1.27654
   7        3PX         0.00000   1.13984
   8        3PY         0.00000   0.00000   1.13984
   9        3PZ         0.00000   0.00000   0.00000   0.59664
  10        4S          0.43928   0.00000   0.00000   0.00000   0.24100
  11        4PX         0.00000   0.37339   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.37339   0.00000   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.11521   0.00000
  14        5XX        -0.01628   0.00000   0.00000   0.00000  -0.00268
  15        5YY        -0.01628   0.00000   0.00000   0.00000  -0.00268
  16        5ZZ         0.00271   0.00000   0.00000   0.00000  -0.00587
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00001  -0.00005
  21        2S          0.00015   0.00000   0.00000  -0.00022   0.00180
  22        2PX         0.00000   0.00004   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00004   0.00000   0.00000
  24        2PZ        -0.00006   0.00000   0.00000  -0.00212   0.00046
  25        3S         -0.00682   0.00000   0.00000   0.00371  -0.01675
  26        3PX         0.00000  -0.00420   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.00420   0.00000   0.00000
  28        3PZ         0.00371   0.00000   0.00000   0.10637  -0.01374
  29        4S         -0.01675   0.00000   0.00000  -0.01374  -0.01510
  30        4PX         0.00000  -0.01554   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.01554   0.00000   0.00000
  32        4PZ        -0.01638   0.00000   0.00000   0.05084  -0.02261
  33        5XX        -0.00015   0.00000   0.00000  -0.00077   0.00002
  34        5YY        -0.00015   0.00000   0.00000  -0.00077   0.00002
  35        5ZZ         0.00318   0.00000   0.00000   0.01254   0.00045
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00221   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00221   0.00000   0.00000
                          11        12        13        14        15
  11        4PX         0.31709
  12        4PY         0.00000   0.31709
  13        4PZ         0.00000   0.00000   0.06023
  14        5XX         0.00000   0.00000   0.00000   0.00174
  15        5YY         0.00000   0.00000   0.00000   0.00058   0.00174
  16        5ZZ         0.00000   0.00000   0.00000  -0.00078  -0.00078
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000  -0.00007   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00238   0.00000   0.00000
  22        2PX         0.00047   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00047   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000  -0.00210   0.00000   0.00000
  25        3S          0.00000   0.00000  -0.01638  -0.00015  -0.00015
  26        3PX        -0.01554   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.01554   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.05084  -0.00077  -0.00077
  29        4S          0.00000   0.00000  -0.02261   0.00002   0.00002
  30        4PX        -0.03198   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.03198   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.02161  -0.00141  -0.00141
  33        5XX         0.00000   0.00000  -0.00141   0.00001   0.00000
  34        5YY         0.00000   0.00000  -0.00141   0.00000   0.00001
  35        5ZZ         0.00000   0.00000   0.00746  -0.00007  -0.00007
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00251   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00251   0.00000   0.00000   0.00000
                          16        17        18        19        20
  16        5ZZ         0.01168
  17        5XY         0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00341
  19        5YZ         0.00000   0.00000   0.00000   0.00341
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   2.16110
  21        2S         -0.00006   0.00000   0.00000   0.00000  -0.16546
  22        2PX         0.00000   0.00000  -0.00001   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000  -0.00001   0.00000
  24        2PZ        -0.00013   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00318   0.00000   0.00000   0.00000   0.00060
  26        3PX         0.00000   0.00000   0.00221   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00221   0.00000
  28        3PZ         0.01254   0.00000   0.00000   0.00000   0.00000
  29        4S          0.00045   0.00000   0.00000   0.00000   0.00236
  30        4PX         0.00000   0.00000   0.00251   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00251   0.00000
  32        4PZ         0.00746   0.00000   0.00000   0.00000   0.00000
  33        5XX        -0.00007   0.00000   0.00000   0.00000   0.00006
  34        5YY        -0.00007   0.00000   0.00000   0.00000   0.00006
  35        5ZZ         0.00178   0.00000   0.00000   0.00000   0.00006
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00014   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00014   0.00000
                          21        22        23        24        25
  21        2S          2.39352
  22        2PX         0.00000   2.13543
  23        2PY         0.00000   0.00000   2.13543
  24        2PZ         0.00000   0.00000   0.00000   2.05439
  25        3S         -0.15700   0.00000   0.00000   0.00000   1.27654
  26        3PX         0.00000  -0.12531   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.12531   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.00000  -0.05672   0.00000
  29        4S         -0.07396   0.00000   0.00000   0.00000   0.43928
  30        4PX         0.00000  -0.01763   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.01763   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.00000  -0.00652   0.00000
  33        5XX        -0.00369   0.00000   0.00000   0.00000  -0.01628
  34        5YY        -0.00369   0.00000   0.00000   0.00000  -0.01628
  35        5ZZ        -0.00566   0.00000   0.00000   0.00000   0.00271
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        3PX         1.13984
  27        3PY         0.00000   1.13984
  28        3PZ         0.00000   0.00000   0.59664
  29        4S          0.00000   0.00000   0.00000   0.24100
  30        4PX         0.37339   0.00000   0.00000   0.00000   0.31709
  31        4PY         0.00000   0.37339   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.11521   0.00000   0.00000
  33        5XX         0.00000   0.00000   0.00000  -0.00268   0.00000
  34        5YY         0.00000   0.00000   0.00000  -0.00268   0.00000
  35        5ZZ         0.00000   0.00000   0.00000  -0.00587   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          31        32        33        34        35
  31        4PY         0.31709
  32        4PZ         0.00000   0.06023
  33        5XX         0.00000   0.00000   0.00174
  34        5YY         0.00000   0.00000   0.00058   0.00174
  35        5ZZ         0.00000   0.00000  -0.00078  -0.00078   0.01168
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          36        37        38
  36        5XY         0.00000
  37        5XZ         0.00000   0.00341
  38        5YZ         0.00000   0.00000   0.00341
     Gross orbital populations:
                           1
   1 1   Cl 1S          1.99866
   2        2S          1.98811
   3        2PX         1.99299
   4        2PY         1.99299
   5        2PZ         1.98720
   6        3S          1.49629
   7        3PX         1.37044
   8        3PY         1.37044
   9        3PZ         0.81097
  10        4S          0.53195
  11        4PX         0.62832
  12        4PY         0.62832
  13        4PZ         0.20722
  14        5XX        -0.02343
  15        5YY        -0.02343
  16        5ZZ         0.02645
  17        5XY         0.00000
  18        5XZ         0.00825
  19        5YZ         0.00825
  20 2   Cl 1S          1.99866
  21        2S          1.98811
  22        2PX         1.99299
  23        2PY         1.99299
  24        2PZ         1.98720
  25        3S          1.49629
  26        3PX         1.37044
  27        3PY         1.37044
  28        3PZ         0.81097
  29        4S          0.53195
  30        4PX         0.62832
  31        4PY         0.62832
  32        4PZ         0.20722
  33        5XX        -0.02343
  34        5YY        -0.02343
  35        5ZZ         0.02645
  36        5XY         0.00000
  37        5XZ         0.00825
  38        5YZ         0.00825
          Condensed to atoms (all electrons):
               1          2
     1  Cl  16.997703   0.002297
     2  Cl   0.002297  16.997703
 Mulliken charges:
               1
     1  Cl   0.000000
     2  Cl   0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Cl   0.000000
     2  Cl   0.000000
 Electronic spatial extent (au):  <R**2>=            171.4984
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -25.2436   YY=            -25.2436   ZZ=            -22.6248
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.8729   YY=             -0.8729   ZZ=              1.7459
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -27.4722 YYYY=            -27.4722 ZZZZ=           -146.6573 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -9.1574 XXZZ=            -33.5834 YYZZ=            -33.5834
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 7.784881776347D+01 E-N=-2.342811557957D+03  KE= 9.177800383127D+02
 Symmetry AG   KE= 3.691094828062D+02
 Symmetry B1G  KE= 3.182282103650D-34
 Symmetry B2G  KE= 4.633998408025D+01
 Symmetry B3G  KE= 4.633998408025D+01
 Symmetry AU   KE= 4.309434174321D-34
 Symmetry B1U  KE= 3.649798249906D+02
 Symmetry B2U  KE= 4.550538117767D+01
 Symmetry B3U  KE= 4.550538117767D+01
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGU)--O               -101.599339        136.906843
   2 (SGG)--O               -101.599336        136.907429
   3 (SGG)--O                 -9.516132         21.547791
   4 (SGU)--O                 -9.516127         21.547830
   5 (SGG)--O                 -7.283566         20.543310
   6 (SGU)--O                 -7.283495         20.528501
   7 (PIG)--O                 -7.268199         20.554869
   8 (PIG)--O                 -7.268199         20.554869
   9 (PIU)--O                 -7.268176         20.559038
  10 (PIU)--O                 -7.268176         20.559038
  11 (SGG)--O                 -0.953406          2.927455
  12 (SGU)--O                 -0.768974          3.506738
  13 (SGG)--O                 -0.481136          2.628757
  14 (PIU)--O                 -0.415748          2.193653
  15 (PIU)--O                 -0.415748          2.193653
  16 (PIG)--O                 -0.307150          2.615123
  17 (PIG)--O                 -0.307150          2.615123
  18 (SGU)--V                 -0.116990          3.042478
  19 (SGG)--V                  0.312065          2.112210
  20 (SGU)--V                  0.372912          2.731505
  21 (SGG)--V                  0.375475          2.015539
  22 (PIU)--V                  0.408072          2.766200
  23 (PIU)--V                  0.408072          2.766200
  24 (PIG)--V                  0.455331          2.596034
  25 (PIG)--V                  0.455331          2.596034
  26 (SGU)--V                  0.521623          2.352511
  27 (PIU)--V                  0.688536          2.471329
  28 (PIU)--V                  0.688536          2.471329
  29 (SGG)--V                  0.782629          3.187282
  30 (DLTG)--V                 0.812094          2.603048
  31 (DLTG)--V                 0.812097          2.603048
  32 (DLTU)--V                 0.846518          2.647204
  33 (DLTU)--V                 0.846521          2.647204
  34 (PIG)--V                  0.966849          2.818541
  35 (PIG)--V                  0.966849          2.818541
  36 (SGU)--V                  1.299274          3.178580
  37 (SGG)--V                  4.093270         14.995438
  38 (SGU)--V                  4.242411         14.963830
 Total kinetic energy from orbitals= 9.177800383127D+02
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 01524069_Cl2opt                                                 

 Storage needed:      4604 in NPA,      5913 in NBO ( 805306340 available)

 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1   Cl    1  S      Cor( 1S)     2.00000    -100.70645
     2   Cl    1  S      Cor( 2S)     1.99991     -10.26552
     3   Cl    1  S      Val( 3S)     1.92773      -0.94345
     4   Cl    1  S      Ryd( 4S)     0.00382       0.47565
     5   Cl    1  S      Ryd( 5S)     0.00000       4.13492
     6   Cl    1  px     Cor( 2p)     2.00000      -7.26707
     7   Cl    1  px     Val( 3p)     1.99536      -0.36024
     8   Cl    1  px     Ryd( 4p)     0.00128       0.44189
     9   Cl    1  py     Cor( 2p)     2.00000      -7.26707
    10   Cl    1  py     Val( 3p)     1.99536      -0.36024
    11   Cl    1  py     Ryd( 4p)     0.00128       0.44189
    12   Cl    1  pz     Cor( 2p)     1.99998      -7.28165
    13   Cl    1  pz     Val( 3p)     1.05368      -0.34150
    14   Cl    1  pz     Ryd( 4p)     0.00464       0.46203
    15   Cl    1  dxy    Ryd( 3d)     0.00000       0.82931
    16   Cl    1  dxz    Ryd( 3d)     0.00336       0.81518
    17   Cl    1  dyz    Ryd( 3d)     0.00336       0.81518
    18   Cl    1  dx2y2  Ryd( 3d)     0.00000       0.82931
    19   Cl    1  dz2    Ryd( 3d)     0.01024       0.90654

    20   Cl    2  S      Cor( 1S)     2.00000    -100.70645
    21   Cl    2  S      Cor( 2S)     1.99991     -10.26552
    22   Cl    2  S      Val( 3S)     1.92773      -0.94345
    23   Cl    2  S      Ryd( 4S)     0.00382       0.47565
    24   Cl    2  S      Ryd( 5S)     0.00000       4.13492
    25   Cl    2  px     Cor( 2p)     2.00000      -7.26707
    26   Cl    2  px     Val( 3p)     1.99536      -0.36024
    27   Cl    2  px     Ryd( 4p)     0.00128       0.44189
    28   Cl    2  py     Cor( 2p)     2.00000      -7.26707
    29   Cl    2  py     Val( 3p)     1.99536      -0.36024
    30   Cl    2  py     Ryd( 4p)     0.00128       0.44189
    31   Cl    2  pz     Cor( 2p)     1.99998      -7.28165
    32   Cl    2  pz     Val( 3p)     1.05368      -0.34150
    33   Cl    2  pz     Ryd( 4p)     0.00464       0.46203
    34   Cl    2  dxy    Ryd( 3d)     0.00000       0.82931
    35   Cl    2  dxz    Ryd( 3d)     0.00336       0.81518
    36   Cl    2  dyz    Ryd( 3d)     0.00336       0.81518
    37   Cl    2  dx2y2  Ryd( 3d)     0.00000       0.82931
    38   Cl    2  dz2    Ryd( 3d)     0.01024       0.90654

 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
     Cl    1    0.00000      9.99988     6.97214    0.02797    17.00000
     Cl    2    0.00000      9.99988     6.97214    0.02797    17.00000
 =======================================================================
   * Total *    0.00000     19.99976    13.94429    0.05595    34.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      19.99976 ( 99.9988% of  20)
   Valence                   13.94429 ( 99.6020% of  14)
   Natural Minimal Basis     33.94405 ( 99.8354% of  34)
   Natural Rydberg Basis      0.05595 (  0.1646% of  34)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
     Cl    1      [core]3S( 1.93)3p( 5.04)3d( 0.02)4p( 0.01)
     Cl    2      [core]3S( 1.93)3p( 5.04)3d( 0.02)4p( 0.01)

 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    33.98586   0.01414     10   1   0   6     0      0    0.03
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     19.99976 ( 99.999% of  20)
   Valence Lewis            13.98609 ( 99.901% of  14)
  ==================       ============================
   Total Lewis              33.98586 ( 99.958% of  34)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  34)
   Rydberg non-Lewis         0.01414 (  0.042% of  34)
  ==================       ============================
   Total non-Lewis           0.01414 (  0.042% of  34)
 --------------------------------------------------------

       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1)Cl   1 -Cl   2  
                ( 50.00%)   0.7071*Cl   1 s(  7.39%)p12.39( 91.60%)d 0.14(  1.01%)
                                            0.0000  0.0000 -0.2651  0.0605  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.9547 -0.0676  0.0000
                                            0.0000  0.0000  0.0000 -0.1004
                ( 50.00%)   0.7071*Cl   2 s(  7.39%)p12.39( 91.60%)d 0.14(  1.01%)
                                            0.0000  0.0000 -0.2651  0.0605  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.9547  0.0676  0.0000
                                            0.0000  0.0000  0.0000 -0.1004
     2. (2.00000) CR ( 1)Cl   1           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     3. (1.99991) CR ( 2)Cl   1           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     4. (2.00000) CR ( 3)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     5. (2.00000) CR ( 4)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     6. (1.99998) CR ( 5)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     7. (2.00000) CR ( 1)Cl   2           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     8. (1.99991) CR ( 2)Cl   2           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     9. (2.00000) CR ( 3)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    10. (2.00000) CR ( 4)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    11. (1.99998) CR ( 5)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    12. (1.99991) LP ( 1)Cl   1           s( 92.88%)p 0.08(  7.12%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.9637  0.0083  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.2667 -0.0037  0.0000
                                            0.0000  0.0000  0.0000 -0.0009
    13. (1.99657) LP ( 2)Cl   1           s(  0.00%)p 1.00( 99.97%)d 0.00(  0.03%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9997  0.0167  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0181  0.0000  0.0000  0.0000
    14. (1.99657) LP ( 3)Cl   1           s(  0.00%)p 1.00( 99.97%)d 0.00(  0.03%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.9997
                                            0.0167  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0181  0.0000  0.0000
    15. (1.99991) LP ( 1)Cl   2           s( 92.88%)p 0.08(  7.12%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.9637  0.0083  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.2667  0.0037  0.0000
                                            0.0000  0.0000  0.0000 -0.0009
    16. (1.99657) LP ( 2)Cl   2           s(  0.00%)p 1.00( 99.97%)d 0.00(  0.03%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9997  0.0167  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0181  0.0000  0.0000  0.0000
    17. (1.99657) LP ( 3)Cl   2           s(  0.00%)p 1.00( 99.97%)d 0.00(  0.03%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.9997
                                            0.0167  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0181  0.0000  0.0000
    18. (0.00343) RY*( 1)Cl   1           s(  0.00%)p 1.00( 21.11%)d 3.74( 78.89%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0084  0.4594  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.8882  0.0000  0.0000  0.0000
    19. (0.00343) RY*( 2)Cl   1           s(  0.00%)p 1.00( 21.11%)d 3.74( 78.89%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0084
                                            0.4594  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.8882  0.0000  0.0000
    20. (0.00016) RY*( 3)Cl   1           s(  1.00%)p10.46( 10.50%)d88.23( 88.50%)
                                            0.0000  0.0000  0.0298  0.0903 -0.0313
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.1178 -0.3018  0.0000
                                            0.0000  0.0000  0.0000 -0.9408
    21. (0.00004) RY*( 4)Cl   1           s( 43.75%)p 1.09( 47.74%)d 0.19(  8.50%)
    22. (0.00000) RY*( 5)Cl   1           s( 55.07%)p 0.78( 43.05%)d 0.03(  1.88%)
    23. (0.00000) RY*( 6)Cl   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7)Cl   1           s( 99.89%)p 0.00(  0.00%)d 0.00(  0.10%)
    25. (0.00000) RY*( 8)Cl   1           s(  0.00%)p 1.00( 78.92%)d 0.27( 21.08%)
    26. (0.00000) RY*( 9)Cl   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00000) RY*(10)Cl   1           s(  0.00%)p 1.00( 78.92%)d 0.27( 21.08%)
    28. (0.00343) RY*( 1)Cl   2           s(  0.00%)p 1.00( 21.11%)d 3.74( 78.89%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0084 -0.4594  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.8882  0.0000  0.0000  0.0000
    29. (0.00343) RY*( 2)Cl   2           s(  0.00%)p 1.00( 21.11%)d 3.74( 78.89%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0084
                                           -0.4594  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.8882  0.0000  0.0000
    30. (0.00016) RY*( 3)Cl   2           s(  1.00%)p10.46( 10.50%)d88.23( 88.50%)
                                            0.0000  0.0000  0.0298  0.0903 -0.0313
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.1178  0.3018  0.0000
                                            0.0000  0.0000  0.0000 -0.9408
    31. (0.00004) RY*( 4)Cl   2           s( 43.75%)p 1.09( 47.74%)d 0.19(  8.50%)
    32. (0.00000) RY*( 5)Cl   2           s( 55.07%)p 0.78( 43.05%)d 0.03(  1.88%)
    33. (0.00000) RY*( 6)Cl   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    34. (0.00000) RY*( 7)Cl   2           s( 99.89%)p 0.00(  0.00%)d 0.00(  0.10%)
    35. (0.00000) RY*( 8)Cl   2           s(  0.00%)p 1.00( 78.92%)d 0.27( 21.08%)
    36. (0.00000) RY*( 9)Cl   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    37. (0.00000) RY*(10)Cl   2           s(  0.00%)p 1.00( 78.92%)d 0.27( 21.08%)
    38. (0.00000) BD*( 1)Cl   1 -Cl   2  
                ( 50.00%)   0.7071*Cl   1 s(  7.39%)p12.39( 91.60%)d 0.14(  1.01%)
                ( 50.00%)  -0.7071*Cl   2 s(  7.39%)p12.39( 91.60%)d 0.14(  1.01%)

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

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

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
    13. LP (   2)Cl   1             --     --     90.0    0.0   --       --     --    --
    14. LP (   3)Cl   1             --     --     90.0   90.0   --       --     --    --
    16. LP (   2)Cl   2             --     --     90.0    0.0   --       --     --    --
    17. LP (   3)Cl   2             --     --     90.0   90.0   --       --     --    --

 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

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

 within unit  1
  13. LP (   2)Cl   1                / 28. RY*(   1)Cl   2                    2.29    1.06    0.044
  14. LP (   3)Cl   1                / 29. RY*(   2)Cl   2                    2.29    1.06    0.044
  16. LP (   2)Cl   2                / 18. RY*(   1)Cl   1                    2.29    1.06    0.044
  17. LP (   3)Cl   2                / 19. RY*(   2)Cl   1                    2.29    1.06    0.044

 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (Cl2)
     1. BD (   1)Cl   1 -Cl   2          2.00000    -0.67695   
     2. CR (   1)Cl   1                  2.00000  -100.70645   
     3. CR (   2)Cl   1                  1.99991   -10.26550   
     4. CR (   3)Cl   1                  2.00000    -7.26707   
     5. CR (   4)Cl   1                  2.00000    -7.26707   
     6. CR (   5)Cl   1                  1.99998    -7.28165   
     7. CR (   1)Cl   2                  2.00000  -100.70645   
     8. CR (   2)Cl   2                  1.99991   -10.26550   
     9. CR (   3)Cl   2                  2.00000    -7.26707   
    10. CR (   4)Cl   2                  2.00000    -7.26707   
    11. CR (   5)Cl   2                  1.99998    -7.28165   
    12. LP (   1)Cl   1                  1.99991    -0.90808   
    13. LP (   2)Cl   1                  1.99657    -0.36073  28(v)
    14. LP (   3)Cl   1                  1.99657    -0.36073  29(v)
    15. LP (   1)Cl   2                  1.99991    -0.90808   
    16. LP (   2)Cl   2                  1.99657    -0.36073  18(v)
    17. LP (   3)Cl   2                  1.99657    -0.36073  19(v)
    18. RY*(   1)Cl   1                  0.00343     0.70174   
    19. RY*(   2)Cl   1                  0.00343     0.70174   
    20. RY*(   3)Cl   1                  0.00016     0.73445   
    21. RY*(   4)Cl   1                  0.00004     0.70472   
    22. RY*(   5)Cl   1                  0.00000     0.39111   
    23. RY*(   6)Cl   1                  0.00000     0.82931   
    24. RY*(   7)Cl   1                  0.00000     4.13504   
    25. RY*(   8)Cl   1                  0.00000     0.55582   
    26. RY*(   9)Cl   1                  0.00000     0.82931   
    27. RY*(  10)Cl   1                  0.00000     0.55582   
    28. RY*(   1)Cl   2                  0.00343     0.70174   
    29. RY*(   2)Cl   2                  0.00343     0.70174   
    30. RY*(   3)Cl   2                  0.00016     0.73445   
    31. RY*(   4)Cl   2                  0.00004     0.70472   
    32. RY*(   5)Cl   2                  0.00000     0.39111   
    33. RY*(   6)Cl   2                  0.00000     0.82931   
    34. RY*(   7)Cl   2                  0.00000     4.13504   
    35. RY*(   8)Cl   2                  0.00000     0.55582   
    36. RY*(   9)Cl   2                  0.00000     0.82931   
    37. RY*(  10)Cl   2                  0.00000     0.55582   
    38. BD*(   1)Cl   1 -Cl   2          0.00000    -0.04918   
       -------------------------------
              Total Lewis   33.98586  ( 99.9584%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.01414  (  0.0416%)
       -------------------------------
            Total unit  1   34.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       17          -0.031647143   -0.001282992    0.000000000
      2       17           0.031647143    0.001282992    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.031647143 RMS     0.018286495

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.031673139 RMS     0.031673139
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1
           R1           0.39002
 ITU=  0
     Eigenvalues ---    0.39002
 RFO step:  Lambda=-2.55539923D-03 EMin= 3.90020341D-01
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05704961 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.50D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.71232   0.03167   0.00000   0.08068   0.08068   3.79300
         Item               Value     Threshold  Converged?
 Maximum Force            0.031673     0.000450     NO 
 RMS     Force            0.031673     0.000300     NO 
 Maximum Displacement     0.040307     0.001800     NO 
 RMS     Displacement     0.057050     0.001200     NO 
 Predicted change in Energy=-1.286017D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0       -2.196396    0.277650    0.000000
      2         17           0       -0.190872    0.358955    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    Cl2
 Framework group  D*H[C*(Cl.Cl)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0        0.000000    0.000000    1.003586
      2         17           0        0.000000    0.000000   -1.003586
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      7.1745881      7.1745881
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
    38 basis functions,   104 primitive gaussians,    38 cartesian basis functions
    17 alpha electrons       17 beta electrons
       nuclear repulsion energy        76.1929090761 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    38 RedAO= T EigKep=  2.78D-02  NBF=    10     1     4     4     1    10     4     4
 NBsUse=    38 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     4     4     1    10     4     4
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\sy4618\Comp labs 3\01524069_Cl2opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG)
                 (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG)
       Virtual   (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG)
                 (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU)
                 (SGU) (PIU) (PIU) (PIU) (PIU)
 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1164887.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -920.349477068     A.U. after    9 cycles
            NFock=  9  Conv=0.57D-08     -V/T= 2.0029
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       17          -0.012692332   -0.000514554    0.000000000
      2       17           0.012692332    0.000514554    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012692332 RMS     0.007333941

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.012702758 RMS     0.012702758
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.76D-03 DEPred=-1.29D-03 R= 1.37D+00
 TightC=F SS=  1.41D+00  RLast= 8.07D-02 DXNew= 5.0454D-01 2.4204D-01
 Trust test= 1.37D+00 RLast= 8.07D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           0.23513
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.23513
 RFO step:  Lambda= 0.00000000D+00 EMin= 2.35130192D-01
 Quartic linear search produced a step of  0.81311.
 Iteration  1 RMS(Cart)=  0.04638757 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.17D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.79300   0.01270   0.06560   0.00000   0.06560   3.85861
         Item               Value     Threshold  Converged?
 Maximum Force            0.012703     0.000450     NO 
 RMS     Force            0.012703     0.000300     NO 
 Maximum Displacement     0.032774     0.001800     NO 
 RMS     Displacement     0.046388     0.001200     NO 
 Predicted change in Energy=-3.273708D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0       -2.213739    0.276947    0.000000
      2         17           0       -0.173529    0.359658    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    Cl2
 Framework group  D*H[C*(Cl.Cl)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0        0.000000    0.000000    1.020943
      2         17           0        0.000000    0.000000   -1.020943
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      6.9327049      6.9327049
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
    38 basis functions,   104 primitive gaussians,    38 cartesian basis functions
    17 alpha electrons       17 beta electrons
       nuclear repulsion energy        74.8975184591 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    38 RedAO= T EigKep=  2.78D-02  NBF=    10     1     4     4     1    10     4     4
 NBsUse=    38 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     4     4     1    10     4     4
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\sy4618\Comp labs 3\01524069_Cl2opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG)
                 (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG)
       Virtual   (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG)
                 (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU)
                 (SGU) (PIU) (PIU) (PIU) (PIU)
 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1164887.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -920.349878840     A.U. after    9 cycles
            NFock=  9  Conv=0.46D-08     -V/T= 2.0029
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       17           0.000094162    0.000003817    0.000000000
      2       17          -0.000094162   -0.000003817    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000094162 RMS     0.000054409

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000094239 RMS     0.000094239
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3
 DE= -4.02D-04 DEPred=-3.27D-04 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 6.56D-02 DXNew= 5.0454D-01 1.9681D-01
 Trust test= 1.23D+00 RLast= 6.56D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           0.19507
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.19507
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.95070446D-01
 Quartic linear search produced a step of -0.00803.
 Iteration  1 RMS(Cart)=  0.00037232 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.72D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.85861  -0.00009  -0.00053   0.00000  -0.00053   3.85808
         Item               Value     Threshold  Converged?
 Maximum Force            0.000094     0.000450     YES
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.000263     0.001800     YES
 RMS     Displacement     0.000372     0.001200     YES
 Predicted change in Energy=-2.257955D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  2.0419         -DE/DX =   -0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0       -2.213739    0.276947    0.000000
      2         17           0       -0.173529    0.359658    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    Cl2
 Framework group  D*H[C*(Cl.Cl)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0        0.000000    0.000000    1.020943
      2         17           0        0.000000    0.000000   -1.020943
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      6.9327049      6.9327049

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIG) (PIG) (SGU) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues -- -101.60299-101.60299  -9.51830  -9.51828  -7.28592
 Alpha  occ. eigenvalues --   -7.28592  -7.27046  -7.27046  -7.27044  -7.27044
 Alpha  occ. eigenvalues --   -0.93309  -0.77748  -0.47391  -0.40693  -0.40693
 Alpha  occ. eigenvalues --   -0.31362  -0.31362
 Alpha virt. eigenvalues --   -0.14211   0.31750   0.36766   0.40553   0.40553
 Alpha virt. eigenvalues --    0.40843   0.45496   0.45496   0.50903   0.71419
 Alpha virt. eigenvalues --    0.71419   0.75440   0.81789   0.81789   0.84255
 Alpha virt. eigenvalues --    0.84255   0.93820   0.93820   1.25618   4.11834
 Alpha virt. eigenvalues --    4.21371
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGU)--O  (SGG)--O  (SGU)--O  (SGG)--O  (SGU)--O
     Eigenvalues --  -101.60299-101.60299  -9.51830  -9.51828  -7.28592
   1 1   Cl 1S          0.70428   0.70428  -0.20129  -0.20130  -0.00139
   2        2S          0.01072   0.01072   0.72292   0.72279   0.00506
   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        -0.00005  -0.00003  -0.00455  -0.00473   0.70033
   6        3S         -0.01484  -0.01490   0.05236   0.05248  -0.00008
   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         0.00009  -0.00003  -0.00104  -0.00041   0.02147
  10        4S          0.00126   0.00106  -0.01213  -0.00770   0.00322
  11        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
  13        4PZ        -0.00009   0.00000   0.00284   0.00031  -0.00741
  14        5XX         0.00533   0.00536  -0.01161  -0.01195   0.00019
  15        5YY         0.00533   0.00536  -0.01161  -0.01195   0.00019
  16        5ZZ         0.00526   0.00542  -0.01079  -0.01198  -0.00156
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S         -0.70428   0.70428   0.20129  -0.20130   0.00139
  21        2S         -0.01072   0.01072  -0.72292   0.72279  -0.00506
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        2PZ        -0.00005   0.00003  -0.00455   0.00473   0.70033
  25        3S          0.01484  -0.01490  -0.05236   0.05248   0.00008
  26        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  28        3PZ         0.00009   0.00003  -0.00104   0.00041   0.02147
  29        4S         -0.00126   0.00106   0.01213  -0.00770  -0.00322
  30        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
  32        4PZ        -0.00009   0.00000   0.00284  -0.00031  -0.00741
  33        5XX        -0.00533   0.00536   0.01161  -0.01195  -0.00019
  34        5YY        -0.00533   0.00536   0.01161  -0.01195  -0.00019
  35        5ZZ        -0.00526   0.00542   0.01079  -0.01198   0.00156
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                       (SGG)--O  (PIG)--O  (PIG)--O  (PIU)--O  (PIU)--O
     Eigenvalues --    -7.28592  -7.27046  -7.27046  -7.27044  -7.27044
   1 1   Cl 1S         -0.00140   0.00000   0.00000   0.00000   0.00000
   2        2S          0.00504   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.70085   0.00000   0.70092   0.00000
   4        2PY         0.00000   0.00000   0.70085   0.00000   0.70092
   5        2PZ         0.70061   0.00000   0.00000   0.00000   0.00000
   6        3S         -0.00128   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.01991   0.00000   0.01960   0.00000
   8        3PY         0.00000   0.00000   0.01991   0.00000   0.01960
   9        3PZ         0.02073   0.00000   0.00000   0.00000   0.00000
  10        4S         -0.00053   0.00000   0.00000   0.00000   0.00000
  11        4PX         0.00000  -0.00618   0.00000  -0.00477   0.00000
  12        4PY         0.00000   0.00000  -0.00618   0.00000  -0.00477
  13        4PZ        -0.00614   0.00000   0.00000   0.00000   0.00000
  14        5XX         0.00011   0.00000   0.00000   0.00000   0.00000
  15        5YY         0.00011   0.00000   0.00000   0.00000   0.00000
  16        5ZZ         0.00070   0.00000   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000  -0.00027   0.00000  -0.00029   0.00000
  19        5YZ         0.00000   0.00000  -0.00027   0.00000  -0.00029
  20 2   Cl 1S         -0.00140   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00504   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000  -0.70085   0.00000   0.70092   0.00000
  23        2PY         0.00000   0.00000  -0.70085   0.00000   0.70092
  24        2PZ        -0.70061   0.00000   0.00000   0.00000   0.00000
  25        3S         -0.00128   0.00000   0.00000   0.00000   0.00000
  26        3PX         0.00000  -0.01991   0.00000   0.01960   0.00000
  27        3PY         0.00000   0.00000  -0.01991   0.00000   0.01960
  28        3PZ        -0.02073   0.00000   0.00000   0.00000   0.00000
  29        4S         -0.00053   0.00000   0.00000   0.00000   0.00000
  30        4PX         0.00000   0.00618   0.00000  -0.00477   0.00000
  31        4PY         0.00000   0.00000   0.00618   0.00000  -0.00477
  32        4PZ         0.00614   0.00000   0.00000   0.00000   0.00000
  33        5XX         0.00011   0.00000   0.00000   0.00000   0.00000
  34        5YY         0.00011   0.00000   0.00000   0.00000   0.00000
  35        5ZZ         0.00070   0.00000   0.00000   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000  -0.00027   0.00000   0.00029   0.00000
  38        5YZ         0.00000   0.00000  -0.00027   0.00000   0.00029
                          11        12        13        14        15
                       (SGG)--O  (SGU)--O  (SGG)--O  (PIU)--O  (PIU)--O
     Eigenvalues --    -0.93309  -0.77748  -0.47391  -0.40693  -0.40693
   1 1   Cl 1S          0.05718   0.06291   0.01753   0.00000   0.00000
   2        2S         -0.25635  -0.28258  -0.08071   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000  -0.19795   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000  -0.19795
   5        2PZ         0.05179  -0.02658  -0.20298   0.00000   0.00000
   6        3S          0.51041   0.58782   0.17691   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.50551   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.50551
   9        3PZ        -0.12641   0.06046   0.51939   0.00000   0.00000
  10        4S          0.17709   0.25716   0.13190   0.00000   0.00000
  11        4PX         0.00000   0.00000   0.00000   0.24645   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000   0.24645
  13        4PZ        -0.01695   0.00721   0.18278   0.00000   0.00000
  14        5XX        -0.01779  -0.00602   0.01225   0.00000   0.00000
  15        5YY        -0.01779  -0.00602   0.01225   0.00000   0.00000
  16        5ZZ         0.03735  -0.01057  -0.05577   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000  -0.03286   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000  -0.03286
  20 2   Cl 1S          0.05718  -0.06291   0.01753   0.00000   0.00000
  21        2S         -0.25635   0.28258  -0.08071   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000  -0.19795   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000  -0.19795
  24        2PZ        -0.05179  -0.02658   0.20298   0.00000   0.00000
  25        3S          0.51041  -0.58782   0.17691   0.00000   0.00000
  26        3PX         0.00000   0.00000   0.00000   0.50551   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000   0.50551
  28        3PZ         0.12641   0.06046  -0.51939   0.00000   0.00000
  29        4S          0.17709  -0.25716   0.13190   0.00000   0.00000
  30        4PX         0.00000   0.00000   0.00000   0.24645   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.24645
  32        4PZ         0.01695   0.00721  -0.18278   0.00000   0.00000
  33        5XX        -0.01779   0.00602   0.01225   0.00000   0.00000
  34        5YY        -0.01779   0.00602   0.01225   0.00000   0.00000
  35        5ZZ         0.03735   0.01057  -0.05577   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.03286   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.03286
                          16        17        18        19        20
                       (PIG)--O  (PIG)--O  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --    -0.31362  -0.31362  -0.14211   0.31750   0.36766
   1 1   Cl 1S          0.00000   0.00000  -0.01852  -0.05116  -0.02785
   2        2S          0.00000   0.00000   0.08411   0.07785   0.05011
   3        2PX        -0.21429   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.21429   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -0.21626   0.03472   0.18607
   6        3S          0.00000   0.00000  -0.19616  -0.98598  -0.52558
   7        3PX         0.55872   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.55872   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.57532  -0.11280  -0.69586
  10        4S          0.00000   0.00000  -0.31143   1.12772   0.29524
  11        4PX         0.30864   0.00000   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.30864   0.00000   0.00000   0.00000
  13        4PZ         0.00000   0.00000   0.56145   0.17024   0.96225
  14        5XX         0.00000   0.00000  -0.01892  -0.03327  -0.02000
  15        5YY         0.00000   0.00000  -0.01892  -0.03327  -0.02000
  16        5ZZ         0.00000   0.00000   0.05372  -0.15941  -0.05503
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.01225   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.01225   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.01852  -0.05116   0.02785
  21        2S          0.00000   0.00000  -0.08411   0.07785  -0.05011
  22        2PX         0.21429   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.21429   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000  -0.21626  -0.03472   0.18607
  25        3S          0.00000   0.00000   0.19616  -0.98598   0.52558
  26        3PX        -0.55872   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.55872   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.57532   0.11280  -0.69586
  29        4S          0.00000   0.00000   0.31143   1.12772  -0.29524
  30        4PX        -0.30864   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.30864   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.56145  -0.17024   0.96225
  33        5XX         0.00000   0.00000   0.01892  -0.03327   0.02000
  34        5YY         0.00000   0.00000   0.01892  -0.03327   0.02000
  35        5ZZ         0.00000   0.00000  -0.05372  -0.15941   0.05503
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.01225   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.01225   0.00000   0.00000   0.00000
                          21        22        23        24        25
                       (PIU)--V  (PIU)--V  (SGG)--V  (PIG)--V  (PIG)--V
     Eigenvalues --     0.40553   0.40553   0.40843   0.45496   0.45496
   1 1   Cl 1S          0.00000   0.00000   0.00112   0.00000   0.00000
   2        2S          0.00000   0.00000   0.02082   0.00000   0.00000
   3        2PX        -0.21625   0.00000   0.00000   0.20216   0.00000
   4        2PY         0.00000  -0.21625   0.00000   0.00000   0.20216
   5        2PZ         0.00000   0.00000   0.15291   0.00000   0.00000
   6        3S          0.00000   0.00000   0.05238   0.00000   0.00000
   7        3PX         0.82408   0.00000   0.00000  -0.80193   0.00000
   8        3PY         0.00000   0.82408   0.00000   0.00000  -0.80193
   9        3PZ         0.00000   0.00000  -0.67450   0.00000   0.00000
  10        4S          0.00000   0.00000   0.03480   0.00000   0.00000
  11        4PX        -0.75783   0.00000   0.00000   1.06556   0.00000
  12        4PY         0.00000  -0.75783   0.00000   0.00000   1.06556
  13        4PZ         0.00000   0.00000   0.78270   0.00000   0.00000
  14        5XX         0.00000   0.00000  -0.12874   0.00000   0.00000
  15        5YY         0.00000   0.00000  -0.12874   0.00000   0.00000
  16        5ZZ         0.00000   0.00000   0.38140   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.04209   0.00000   0.00000   0.11481   0.00000
  19        5YZ         0.00000   0.04209   0.00000   0.00000   0.11481
  20 2   Cl 1S          0.00000   0.00000   0.00112   0.00000   0.00000
  21        2S          0.00000   0.00000   0.02082   0.00000   0.00000
  22        2PX        -0.21625   0.00000   0.00000  -0.20216   0.00000
  23        2PY         0.00000  -0.21625   0.00000   0.00000  -0.20216
  24        2PZ         0.00000   0.00000  -0.15291   0.00000   0.00000
  25        3S          0.00000   0.00000   0.05238   0.00000   0.00000
  26        3PX         0.82408   0.00000   0.00000   0.80193   0.00000
  27        3PY         0.00000   0.82408   0.00000   0.00000   0.80193
  28        3PZ         0.00000   0.00000   0.67450   0.00000   0.00000
  29        4S          0.00000   0.00000   0.03480   0.00000   0.00000
  30        4PX        -0.75783   0.00000   0.00000  -1.06556   0.00000
  31        4PY         0.00000  -0.75783   0.00000   0.00000  -1.06556
  32        4PZ         0.00000   0.00000  -0.78270   0.00000   0.00000
  33        5XX         0.00000   0.00000  -0.12874   0.00000   0.00000
  34        5YY         0.00000   0.00000  -0.12874   0.00000   0.00000
  35        5ZZ         0.00000   0.00000   0.38140   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ        -0.04209   0.00000   0.00000   0.11481   0.00000
  38        5YZ         0.00000  -0.04209   0.00000   0.00000   0.11481
                          26        27        28        29        30
                       (SGU)--V  (PIU)--V  (PIU)--V  (SGG)--V  (DLTG)--
     Eigenvalues --     0.50903   0.71419   0.71419   0.75440   0.81789
   1 1   Cl 1S         -0.04219   0.00000   0.00000  -0.01757   0.00000
   2        2S         -0.00565   0.00000   0.00000   0.04083   0.00000
   3        2PX         0.00000   0.00586   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00586   0.00000   0.00000
   5        2PZ        -0.10013   0.00000   0.00000  -0.13699   0.00000
   6        3S         -1.02793   0.00000   0.00000  -0.35162   0.00000
   7        3PX         0.00000  -0.04410   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000  -0.04410   0.00000   0.00000
   9        3PZ         0.40897   0.00000   0.00000   0.54458   0.00000
  10        4S          2.42148   0.00000   0.00000   0.12814   0.00000
  11        4PX         0.00000   0.11031   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.11031   0.00000   0.00000
  13        4PZ        -1.50623   0.00000   0.00000  -0.46578   0.00000
  14        5XX         0.00963   0.00000   0.00000  -0.27367   0.00000
  15        5YY         0.00963   0.00000   0.00000  -0.27367   0.00000
  16        5ZZ        -0.24432   0.00000   0.00000   0.59171   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.70578
  18        5XZ         0.00000   0.69374   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.69374   0.00000   0.00000
  20 2   Cl 1S          0.04219   0.00000   0.00000  -0.01757   0.00000
  21        2S          0.00565   0.00000   0.00000   0.04083   0.00000
  22        2PX         0.00000   0.00586   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00586   0.00000   0.00000
  24        2PZ        -0.10013   0.00000   0.00000   0.13699   0.00000
  25        3S          1.02793   0.00000   0.00000  -0.35162   0.00000
  26        3PX         0.00000  -0.04410   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.04410   0.00000   0.00000
  28        3PZ         0.40897   0.00000   0.00000  -0.54458   0.00000
  29        4S         -2.42148   0.00000   0.00000   0.12814   0.00000
  30        4PX         0.00000   0.11031   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.11031   0.00000   0.00000
  32        4PZ        -1.50623   0.00000   0.00000   0.46578   0.00000
  33        5XX        -0.00963   0.00000   0.00000  -0.27367   0.00000
  34        5YY        -0.00963   0.00000   0.00000  -0.27367   0.00000
  35        5ZZ         0.24432   0.00000   0.00000   0.59171   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.70578
  37        5XZ         0.00000  -0.69374   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000  -0.69374   0.00000   0.00000
                          31        32        33        34        35
                       (DLTG)--  (DLTU)--  (DLTU)--  (PIG)--V  (PIG)--V
     Eigenvalues --     0.81789   0.84255   0.84255   0.93820   0.93820
   1 1   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000  -0.03515   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000  -0.03515
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
   6        3S          0.00000   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.16294   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.16294
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  10        4S          0.00000   0.00000   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000   0.00000  -0.30174   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000  -0.30174
  13        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  14        5XX         0.61122   0.00000   0.61353   0.00000   0.00000
  15        5YY        -0.61122   0.00000  -0.61353   0.00000   0.00000
  16        5ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.70844   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.71642   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.71642
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000   0.03515   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.03515
  24        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00000   0.00000   0.00000   0.00000   0.00000
  26        3PX         0.00000   0.00000   0.00000  -0.16294   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000  -0.16294
  28        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4S          0.00000   0.00000   0.00000   0.00000   0.00000
  30        4PX         0.00000   0.00000   0.00000   0.30174   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.30174
  32        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  33        5XX         0.61122   0.00000  -0.61353   0.00000   0.00000
  34        5YY        -0.61122   0.00000   0.61353   0.00000   0.00000
  35        5ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  36        5XY         0.00000  -0.70844   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.71642   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.71642
                          36        37        38
                       (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     1.25618   4.11834   4.21371
   1 1   Cl 1S         -0.01241   0.12191   0.12008
   2        2S         -0.05580  -0.57105  -0.57704
   3        2PX         0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000
   5        2PZ         0.01204  -0.00140  -0.00506
   6        3S         -0.44532   3.90561   3.84944
   7        3PX         0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000
   9        3PZ         0.03575   0.02895   0.01093
  10        4S          1.48789   0.04664   0.31103
  11        4PX         0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000
  13        4PZ        -1.00943  -0.02144  -0.18347
  14        5XX        -0.44795  -1.75041  -1.74322
  15        5YY        -0.44795  -1.75041  -1.74322
  16        5ZZ         0.72372  -1.71009  -1.71864
  17        5XY         0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000
  20 2   Cl 1S          0.01241   0.12191  -0.12008
  21        2S          0.05580  -0.57105   0.57704
  22        2PX         0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000
  24        2PZ         0.01204   0.00140  -0.00506
  25        3S          0.44532   3.90561  -3.84944
  26        3PX         0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000
  28        3PZ         0.03575  -0.02895   0.01093
  29        4S         -1.48789   0.04664  -0.31103
  30        4PX         0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000
  32        4PZ        -1.00943   0.02144  -0.18347
  33        5XX         0.44795  -1.75041   1.74322
  34        5YY         0.44795  -1.75041   1.74322
  35        5ZZ        -0.72372  -1.71009   1.71864
  36        5XY         0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   Cl 1S          2.16118
   2        2S         -0.61954   2.39480
   3        2PX         0.00000   0.00000   2.13518
   4        2PY         0.00000   0.00000   0.00000   2.13518
   5        2PZ        -0.00483   0.02197   0.00000   0.00000   2.05191
   6        3S          0.05445  -0.47153   0.00000   0.00000  -0.05307
   7        3PX         0.00000   0.00000  -0.38421   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.38421   0.00000
   9        3PZ         0.01190  -0.05486   0.00000   0.00000  -0.16802
  10        4S          0.06847  -0.28600   0.00000   0.00000  -0.04492
  11        4PX         0.00000   0.00000  -0.24521   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.24521   0.00000
  13        4PZ         0.00402  -0.02047   0.00000   0.00000  -0.09534
  14        5XX         0.02218  -0.02329   0.00000   0.00000  -0.00585
  15        5YY         0.02218  -0.02329   0.00000   0.00000  -0.00585
  16        5ZZ         0.02520  -0.03686   0.00000   0.00000   0.02609
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00698   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00698   0.00000
  20 2   Cl 1S         -0.00075   0.00345   0.00000   0.00000   0.00224
  21        2S          0.00345  -0.01563   0.00000   0.00000  -0.00909
  22        2PX         0.00000   0.00000  -0.01326   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000  -0.01326   0.00000
  24        2PZ        -0.00224   0.00909   0.00000   0.00000  -0.08713
  25        3S         -0.00953   0.04212   0.00000   0.00000   0.01061
  26        3PX         0.00000   0.00000   0.03890   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.03890   0.00000
  28        3PZ         0.00428  -0.01605   0.00000   0.00000   0.22176
  29        4S         -0.00954   0.03961   0.00000   0.00000  -0.02681
  30        4PX         0.00000   0.00000   0.03668   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.03668   0.00000
  32        4PZ        -0.00470   0.02038   0.00000   0.00000   0.07377
  33        5XX        -0.00067   0.00326   0.00000   0.00000  -0.00725
  34        5YY        -0.00067   0.00326   0.00000   0.00000  -0.00725
  35        5ZZ         0.00434  -0.01781   0.00000   0.00000   0.02913
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000  -0.01822   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000  -0.01822   0.00000
                           6         7         8         9        10
   6        3S          1.28656
   7        3PX         0.00000   1.13698
   8        3PY         0.00000   0.00000   1.13698
   9        3PZ         0.12559   0.00000   0.00000   0.58058
  10        4S          0.52763   0.00000   0.00000   0.12348   0.23022
  11        4PX         0.00000   0.59363   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.59363   0.00000   0.00000
  13        4PZ         0.05620   0.00000   0.00000   0.19444   0.04581
  14        5XX        -0.02368   0.00000   0.00000   0.01654  -0.00567
  15        5YY        -0.02368   0.00000   0.00000   0.01654  -0.00567
  16        5ZZ         0.00326   0.00000   0.00000  -0.06866  -0.00646
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000  -0.01956   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000  -0.01956   0.00000   0.00000
  20 2   Cl 1S         -0.00953   0.00000   0.00000  -0.00428  -0.00954
  21        2S          0.04212   0.00000   0.00000   0.01605   0.03961
  22        2PX         0.00000   0.03890   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.03890   0.00000   0.00000
  24        2PZ        -0.01061   0.00000   0.00000   0.22176   0.02681
  25        3S         -0.10740   0.00000   0.00000  -0.01634  -0.07441
  26        3PX         0.00000  -0.11330   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.11330   0.00000   0.00000
  28        3PZ         0.01634   0.00000   0.00000  -0.56411  -0.06096
  29        4S         -0.07441   0.00000   0.00000   0.06096  -0.03494
  30        4PX         0.00000  -0.09567   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.09567   0.00000   0.00000
  32        4PZ        -0.03863   0.00000   0.00000  -0.19335  -0.03862
  33        5XX        -0.00679   0.00000   0.00000   0.01793  -0.00007
  34        5YY        -0.00679   0.00000   0.00000   0.01793  -0.00007
  35        5ZZ         0.03069   0.00000   0.00000  -0.06602   0.00388
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.04691   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.04691   0.00000   0.00000
                          11        12        13        14        15
  11        4PX         0.31212
  12        4PY         0.00000   0.31212
  13        4PZ         0.00000   0.00000   0.06770
  14        5XX         0.00000   0.00000   0.00492   0.00167
  15        5YY         0.00000   0.00000   0.00492   0.00167   0.00167
  16        5ZZ         0.00000   0.00000  -0.02186  -0.00192  -0.00192
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ        -0.00863   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000  -0.00863   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00470  -0.00067  -0.00067
  21        2S          0.00000   0.00000  -0.02038   0.00326   0.00326
  22        2PX         0.03668   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.03668   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000   0.07377   0.00725   0.00725
  25        3S          0.00000   0.00000   0.03863  -0.00679  -0.00679
  26        3PX        -0.09567   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.09567   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000  -0.19335  -0.01793  -0.01793
  29        4S          0.00000   0.00000   0.03862  -0.00007  -0.00007
  30        4PX        -0.06907   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.06907   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000  -0.06724  -0.00523  -0.00523
  33        5XX         0.00000   0.00000   0.00523   0.00088   0.00088
  34        5YY         0.00000   0.00000   0.00523   0.00088   0.00088
  35        5ZZ         0.00000   0.00000  -0.02148  -0.00278  -0.00278
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.02376   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.02376   0.00000   0.00000   0.00000
                          16        17        18        19        20
  16        5ZZ         0.00987
  17        5XY         0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00246
  19        5YZ         0.00000   0.00000   0.00000   0.00246
  20 2   Cl 1S          0.00434   0.00000   0.00000   0.00000   2.16118
  21        2S         -0.01781   0.00000   0.00000   0.00000  -0.61954
  22        2PX         0.00000   0.00000   0.01822   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.01822   0.00000
  24        2PZ        -0.02913   0.00000   0.00000   0.00000   0.00483
  25        3S          0.03069   0.00000   0.00000   0.00000   0.05445
  26        3PX         0.00000   0.00000  -0.04691   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000  -0.04691   0.00000
  28        3PZ         0.06602   0.00000   0.00000   0.00000  -0.01190
  29        4S          0.00388   0.00000   0.00000   0.00000   0.06847
  30        4PX         0.00000   0.00000  -0.02376   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000  -0.02376   0.00000
  32        4PZ         0.02148   0.00000   0.00000   0.00000  -0.00402
  33        5XX        -0.00278   0.00000   0.00000   0.00000   0.02218
  34        5YY        -0.00278   0.00000   0.00000   0.00000   0.02218
  35        5ZZ         0.00884   0.00000   0.00000   0.00000   0.02520
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000  -0.00186   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000  -0.00186   0.00000
                          21        22        23        24        25
  21        2S          2.39480
  22        2PX         0.00000   2.13518
  23        2PY         0.00000   0.00000   2.13518
  24        2PZ        -0.02197   0.00000   0.00000   2.05191
  25        3S         -0.47153   0.00000   0.00000   0.05307   1.28656
  26        3PX         0.00000  -0.38421   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.38421   0.00000   0.00000
  28        3PZ         0.05486   0.00000   0.00000  -0.16802  -0.12559
  29        4S         -0.28600   0.00000   0.00000   0.04492   0.52763
  30        4PX         0.00000  -0.24521   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.24521   0.00000   0.00000
  32        4PZ         0.02047   0.00000   0.00000  -0.09534  -0.05620
  33        5XX        -0.02329   0.00000   0.00000   0.00585  -0.02368
  34        5YY        -0.02329   0.00000   0.00000   0.00585  -0.02368
  35        5ZZ        -0.03686   0.00000   0.00000  -0.02609   0.00326
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000  -0.00698   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000  -0.00698   0.00000   0.00000
                          26        27        28        29        30
  26        3PX         1.13698
  27        3PY         0.00000   1.13698
  28        3PZ         0.00000   0.00000   0.58058
  29        4S          0.00000   0.00000  -0.12348   0.23022
  30        4PX         0.59363   0.00000   0.00000   0.00000   0.31212
  31        4PY         0.00000   0.59363   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.19444  -0.04581   0.00000
  33        5XX         0.00000   0.00000  -0.01654  -0.00567   0.00000
  34        5YY         0.00000   0.00000  -0.01654  -0.00567   0.00000
  35        5ZZ         0.00000   0.00000   0.06866  -0.00646   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.01956   0.00000   0.00000   0.00000   0.00863
  38        5YZ         0.00000   0.01956   0.00000   0.00000   0.00000
                          31        32        33        34        35
  31        4PY         0.31212
  32        4PZ         0.00000   0.06770
  33        5XX         0.00000  -0.00492   0.00167
  34        5YY         0.00000  -0.00492   0.00167   0.00167
  35        5ZZ         0.00000   0.02186  -0.00192  -0.00192   0.00987
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00863   0.00000   0.00000   0.00000   0.00000
                          36        37        38
  36        5XY         0.00000
  37        5XZ         0.00000   0.00246
  38        5YZ         0.00000   0.00000   0.00246
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   Cl 1S          2.16118
   2        2S         -0.16554   2.39480
   3        2PX         0.00000   0.00000   2.13518
   4        2PY         0.00000   0.00000   0.00000   2.13518
   5        2PZ         0.00000   0.00000   0.00000   0.00000   2.05191
   6        3S          0.00061  -0.15835   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.12503   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.12503   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -0.05468
  10        4S          0.00233  -0.07312   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000  -0.01751   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.01751   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.00000  -0.00681
  14        5XX         0.00006  -0.00357   0.00000   0.00000   0.00000
  15        5YY         0.00006  -0.00357   0.00000   0.00000   0.00000
  16        5ZZ         0.00006  -0.00565   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00000   0.00010   0.00000   0.00000  -0.00003
  26        3PX         0.00000   0.00000   0.00003   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00003   0.00000
  28        3PZ         0.00000  -0.00011   0.00000   0.00000  -0.00150
  29        4S         -0.00004   0.00134   0.00000   0.00000   0.00037
  30        4PX         0.00000   0.00000   0.00034   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00034   0.00000
  32        4PZ        -0.00006   0.00191   0.00000   0.00000  -0.00211
  33        5XX         0.00000   0.00000   0.00000   0.00000   0.00000
  34        5YY         0.00000   0.00000   0.00000   0.00000   0.00000
  35        5ZZ         0.00000  -0.00003   0.00000   0.00000  -0.00007
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
   6        3S          1.28656
   7        3PX         0.00000   1.13698
   8        3PY         0.00000   0.00000   1.13698
   9        3PZ         0.00000   0.00000   0.00000   0.58058
  10        4S          0.43575   0.00000   0.00000   0.00000   0.23022
  11        4PX         0.00000   0.37062   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.37062   0.00000   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.12140   0.00000
  14        5XX        -0.01719   0.00000   0.00000   0.00000  -0.00345
  15        5YY        -0.01719   0.00000   0.00000   0.00000  -0.00345
  16        5ZZ         0.00237   0.00000   0.00000   0.00000  -0.00393
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000  -0.00004
  21        2S          0.00010   0.00000   0.00000  -0.00011   0.00134
  22        2PX         0.00000   0.00003   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00003   0.00000   0.00000
  24        2PZ        -0.00003   0.00000   0.00000  -0.00150   0.00037
  25        3S         -0.00528   0.00000   0.00000   0.00151  -0.01282
  26        3PX         0.00000  -0.00315   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.00315   0.00000   0.00000
  28        3PZ         0.00151   0.00000   0.00000   0.08861  -0.01089
  29        4S         -0.01282   0.00000   0.00000  -0.01089  -0.01208
  30        4PX         0.00000  -0.01172   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.01172   0.00000   0.00000
  32        4PZ        -0.01436   0.00000   0.00000   0.05321  -0.01946
  33        5XX        -0.00009   0.00000   0.00000  -0.00055  -0.00001
  34        5YY        -0.00009   0.00000   0.00000  -0.00055  -0.00001
  35        5ZZ         0.00226   0.00000   0.00000   0.00935   0.00067
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00144   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00144   0.00000   0.00000
                          11        12        13        14        15
  11        4PX         0.31212
  12        4PY         0.00000   0.31212
  13        4PZ         0.00000   0.00000   0.06770
  14        5XX         0.00000   0.00000   0.00000   0.00167
  15        5YY         0.00000   0.00000   0.00000   0.00056   0.00167
  16        5ZZ         0.00000   0.00000   0.00000  -0.00064  -0.00064
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000  -0.00006   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00191   0.00000   0.00000
  22        2PX         0.00034   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00034   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000  -0.00211   0.00000   0.00000
  25        3S          0.00000   0.00000  -0.01436  -0.00009  -0.00009
  26        3PX        -0.01172   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.01172   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.05321  -0.00055  -0.00055
  29        4S          0.00000   0.00000  -0.01946  -0.00001  -0.00001
  30        4PX        -0.02388   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.02388   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.02613  -0.00131  -0.00131
  33        5XX         0.00000   0.00000  -0.00131   0.00000   0.00000
  34        5YY         0.00000   0.00000  -0.00131   0.00000   0.00000
  35        5ZZ         0.00000   0.00000   0.00698  -0.00004  -0.00004
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00196   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00196   0.00000   0.00000   0.00000
                          16        17        18        19        20
  16        5ZZ         0.00987
  17        5XY         0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00246
  19        5YZ         0.00000   0.00000   0.00000   0.00246
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   2.16118
  21        2S         -0.00003   0.00000   0.00000   0.00000  -0.16554
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        2PZ        -0.00007   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00226   0.00000   0.00000   0.00000   0.00061
  26        3PX         0.00000   0.00000   0.00144   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00144   0.00000
  28        3PZ         0.00935   0.00000   0.00000   0.00000   0.00000
  29        4S          0.00067   0.00000   0.00000   0.00000   0.00233
  30        4PX         0.00000   0.00000   0.00196   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00196   0.00000
  32        4PZ         0.00698   0.00000   0.00000   0.00000   0.00000
  33        5XX        -0.00004   0.00000   0.00000   0.00000   0.00006
  34        5YY        -0.00004   0.00000   0.00000   0.00000   0.00006
  35        5ZZ         0.00117   0.00000   0.00000   0.00000   0.00006
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00007   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00007   0.00000
                          21        22        23        24        25
  21        2S          2.39480
  22        2PX         0.00000   2.13518
  23        2PY         0.00000   0.00000   2.13518
  24        2PZ         0.00000   0.00000   0.00000   2.05191
  25        3S         -0.15835   0.00000   0.00000   0.00000   1.28656
  26        3PX         0.00000  -0.12503   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.12503   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.00000  -0.05468   0.00000
  29        4S         -0.07312   0.00000   0.00000   0.00000   0.43575
  30        4PX         0.00000  -0.01751   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.01751   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.00000  -0.00681   0.00000
  33        5XX        -0.00357   0.00000   0.00000   0.00000  -0.01719
  34        5YY        -0.00357   0.00000   0.00000   0.00000  -0.01719
  35        5ZZ        -0.00565   0.00000   0.00000   0.00000   0.00237
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        3PX         1.13698
  27        3PY         0.00000   1.13698
  28        3PZ         0.00000   0.00000   0.58058
  29        4S          0.00000   0.00000   0.00000   0.23022
  30        4PX         0.37062   0.00000   0.00000   0.00000   0.31212
  31        4PY         0.00000   0.37062   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.12140   0.00000   0.00000
  33        5XX         0.00000   0.00000   0.00000  -0.00345   0.00000
  34        5YY         0.00000   0.00000   0.00000  -0.00345   0.00000
  35        5ZZ         0.00000   0.00000   0.00000  -0.00393   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          31        32        33        34        35
  31        4PY         0.31212
  32        4PZ         0.00000   0.06770
  33        5XX         0.00000   0.00000   0.00167
  34        5YY         0.00000   0.00000   0.00056   0.00167
  35        5ZZ         0.00000   0.00000  -0.00064  -0.00064   0.00987
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          36        37        38
  36        5XY         0.00000
  37        5XZ         0.00000   0.00246
  38        5YZ         0.00000   0.00000   0.00246
     Gross orbital populations:
                           1
   1 1   Cl 1S          1.99866
   2        2S          1.98822
   3        2PX         1.99300
   4        2PY         1.99300
   5        2PZ         1.98708
   6        3S          1.50376
   7        3PX         1.36915
   8        3PY         1.36915
   9        3PZ         0.78638
  10        4S          0.53142
  11        4PX         0.63193
  12        4PY         0.63193
  13        4PZ         0.23192
  14        5XX        -0.02456
  15        5YY        -0.02456
  16        5ZZ         0.02168
  17        5XY         0.00000
  18        5XZ         0.00592
  19        5YZ         0.00592
  20 2   Cl 1S          1.99866
  21        2S          1.98822
  22        2PX         1.99300
  23        2PY         1.99300
  24        2PZ         1.98708
  25        3S          1.50376
  26        3PX         1.36915
  27        3PY         1.36915
  28        3PZ         0.78638
  29        4S          0.53142
  30        4PX         0.63193
  31        4PY         0.63193
  32        4PZ         0.23192
  33        5XX        -0.02456
  34        5YY        -0.02456
  35        5ZZ         0.02168
  36        5XY         0.00000
  37        5XZ         0.00592
  38        5YZ         0.00592
          Condensed to atoms (all electrons):
               1          2
     1  Cl  16.962784   0.037216
     2  Cl   0.037216  16.962784
 Mulliken charges:
               1
     1  Cl   0.000000
     2  Cl   0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Cl   0.000000
     2  Cl   0.000000
 Electronic spatial extent (au):  <R**2>=            180.8985
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -25.3578   YY=            -25.3578   ZZ=            -22.3782
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.9932   YY=             -0.9932   ZZ=              1.9864
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -27.7037 YYYY=            -27.7037 ZZZZ=           -156.0234 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -9.2346 XXZZ=            -35.4837 YYZZ=            -35.4837
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 7.489751845910D+01 E-N=-2.336790848749D+03  KE= 9.176457615497D+02
 Symmetry AG   KE= 3.690116911712D+02
 Symmetry B1G  KE= 2.350996962949D-34
 Symmetry B2G  KE= 4.631625701592D+01
 Symmetry B3G  KE= 4.631625701592D+01
 Symmetry AU   KE= 3.233974247220D-34
 Symmetry B1U  KE= 3.649882901316D+02
 Symmetry B2U  KE= 4.550663310753D+01
 Symmetry B3U  KE= 4.550663310753D+01
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGU)--O               -101.602986        136.907352
   2 (SGG)--O               -101.602985        136.907294
   3 (SGU)--O                 -9.518297         21.549338
   4 (SGG)--O                 -9.518284         21.549951
   5 (SGU)--O                 -7.285920         20.532008
   6 (SGG)--O                 -7.285920         20.544539
   7 (PIG)--O                 -7.270459         20.556191
   8 (PIG)--O                 -7.270459         20.556191
   9 (PIU)--O                 -7.270435         20.559724
  10 (PIU)--O                 -7.270435         20.559724
  11 (SGG)--O                 -0.933092          2.935128
  12 (SGU)--O                 -0.777480          3.505447
  13 (SGG)--O                 -0.473909          2.568934
  14 (PIU)--O                 -0.406931          2.193592
  15 (PIU)--O                 -0.406931          2.193592
  16 (PIG)--O                 -0.313619          2.601937
  17 (PIG)--O                 -0.313619          2.601937
  18 (SGU)--V                 -0.142108          3.042210
  19 (SGG)--V                  0.317498          2.232083
  20 (SGU)--V                  0.367662          2.675322
  21 (PIU)--V                  0.405525          2.777354
  22 (PIU)--V                  0.405525          2.777354
  23 (SGG)--V                  0.408425          2.079397
  24 (PIG)--V                  0.454964          2.583520
  25 (PIG)--V                  0.454964          2.583520
  26 (SGU)--V                  0.509025          2.275659
  27 (PIU)--V                  0.714192          2.496871
  28 (PIU)--V                  0.714192          2.496871
  29 (SGG)--V                  0.754405          3.132917
  30 (DLTG)--V                 0.817887          2.609314
  31 (DLTG)--V                 0.817889          2.609314
  32 (DLTU)--V                 0.842547          2.640805
  33 (DLTU)--V                 0.842549          2.640805
  34 (PIG)--V                  0.938201          2.784254
  35 (PIG)--V                  0.938201          2.784254
  36 (SGU)--V                  1.256179          3.069061
  37 (SGG)--V                  4.118342         15.014964
  38 (SGU)--V                  4.213706         14.943400
 Total kinetic energy from orbitals= 9.176457615497D+02
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 01524069_Cl2opt                                                 

 Storage needed:      4604 in NPA,      5913 in NBO ( 805306340 available)

 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1   Cl    1  S      Cor( 1S)     2.00000    -100.78638
     2   Cl    1  S      Cor( 2S)     1.99994     -10.20122
     3   Cl    1  S      Val( 3S)     1.94197      -0.94103
     4   Cl    1  S      Ryd( 4S)     0.00255       0.46451
     5   Cl    1  S      Ryd( 5S)     0.00000       4.14139
     6   Cl    1  px     Cor( 2p)     2.00000      -7.26960
     7   Cl    1  px     Val( 3p)     1.99683      -0.35951
     8   Cl    1  px     Ryd( 4p)     0.00082       0.44129
     9   Cl    1  py     Cor( 2p)     2.00000      -7.26960
    10   Cl    1  py     Val( 3p)     1.99683      -0.35951
    11   Cl    1  py     Ryd( 4p)     0.00082       0.44129
    12   Cl    1  pz     Cor( 2p)     1.99999      -7.28446
    13   Cl    1  pz     Val( 3p)     1.04414      -0.34204
    14   Cl    1  pz     Ryd( 4p)     0.00328       0.46889
    15   Cl    1  dxy    Ryd( 3d)     0.00000       0.83022
    16   Cl    1  dxz    Ryd( 3d)     0.00235       0.81354
    17   Cl    1  dyz    Ryd( 3d)     0.00235       0.81354
    18   Cl    1  dx2y2  Ryd( 3d)     0.00000       0.83022
    19   Cl    1  dz2    Ryd( 3d)     0.00814       0.88248

    20   Cl    2  S      Cor( 1S)     2.00000    -100.78638
    21   Cl    2  S      Cor( 2S)     1.99994     -10.20122
    22   Cl    2  S      Val( 3S)     1.94197      -0.94103
    23   Cl    2  S      Ryd( 4S)     0.00255       0.46451
    24   Cl    2  S      Ryd( 5S)     0.00000       4.14139
    25   Cl    2  px     Cor( 2p)     2.00000      -7.26960
    26   Cl    2  px     Val( 3p)     1.99683      -0.35951
    27   Cl    2  px     Ryd( 4p)     0.00082       0.44129
    28   Cl    2  py     Cor( 2p)     2.00000      -7.26960
    29   Cl    2  py     Val( 3p)     1.99683      -0.35951
    30   Cl    2  py     Ryd( 4p)     0.00082       0.44129
    31   Cl    2  pz     Cor( 2p)     1.99999      -7.28446
    32   Cl    2  pz     Val( 3p)     1.04414      -0.34204
    33   Cl    2  pz     Ryd( 4p)     0.00328       0.46889
    34   Cl    2  dxy    Ryd( 3d)     0.00000       0.83022
    35   Cl    2  dxz    Ryd( 3d)     0.00235       0.81354
    36   Cl    2  dyz    Ryd( 3d)     0.00235       0.81354
    37   Cl    2  dx2y2  Ryd( 3d)     0.00000       0.83022
    38   Cl    2  dz2    Ryd( 3d)     0.00814       0.88248

 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
     Cl    1    0.00000      9.99992     6.97978    0.02030    17.00000
     Cl    2    0.00000      9.99992     6.97978    0.02030    17.00000
 =======================================================================
   * Total *    0.00000     19.99984    13.95956    0.04060    34.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      19.99984 ( 99.9992% of  20)
   Valence                   13.95956 ( 99.7112% of  14)
   Natural Minimal Basis     33.95940 ( 99.8806% of  34)
   Natural Rydberg Basis      0.04060 (  0.1194% of  34)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
     Cl    1      [core]3S( 1.94)3p( 5.04)3d( 0.01)
     Cl    2      [core]3S( 1.94)3p( 5.04)3d( 0.01)

 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    33.99035   0.00965     10   1   0   6     0      0    0.02
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     19.99984 ( 99.999% of  20)
   Valence Lewis            13.99052 ( 99.932% of  14)
  ==================       ============================
   Total Lewis              33.99035 ( 99.972% of  34)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  34)
   Rydberg non-Lewis         0.00965 (  0.028% of  34)
  ==================       ============================
   Total non-Lewis           0.00965 (  0.028% of  34)
 --------------------------------------------------------

       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1)Cl   1 -Cl   2  
                ( 50.00%)   0.7071*Cl   1 s(  5.89%)p15.83( 93.31%)d 0.14(  0.80%)
                                            0.0000  0.0000 -0.2377  0.0496  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.9643 -0.0569  0.0000
                                            0.0000  0.0000  0.0000 -0.0893
                ( 50.00%)   0.7071*Cl   2 s(  5.89%)p15.83( 93.31%)d 0.14(  0.80%)
                                            0.0000  0.0000 -0.2377  0.0496  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.9643  0.0569  0.0000
                                            0.0000  0.0000  0.0000 -0.0893
     2. (2.00000) CR ( 1)Cl   1           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     3. (1.99994) CR ( 2)Cl   1           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     4. (2.00000) CR ( 3)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     5. (2.00000) CR ( 4)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     6. (1.99999) CR ( 5)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     7. (2.00000) CR ( 1)Cl   2           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     8. (1.99994) CR ( 2)Cl   2           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     9. (2.00000) CR ( 3)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    10. (2.00000) CR ( 4)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    11. (1.99999) CR ( 5)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    12. (1.99988) LP ( 1)Cl   1           s( 94.28%)p 0.06(  5.72%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.9710  0.0061  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.2391 -0.0023  0.0000
                                            0.0000  0.0000  0.0000  0.0022
    13. (1.99769) LP ( 2)Cl   1           s(  0.00%)p 1.00( 99.98%)d 0.00(  0.02%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9998  0.0140  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0152  0.0000  0.0000  0.0000
    14. (1.99769) LP ( 3)Cl   1           s(  0.00%)p 1.00( 99.98%)d 0.00(  0.02%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.9998
                                            0.0140  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0152  0.0000  0.0000
    15. (1.99988) LP ( 1)Cl   2           s( 94.28%)p 0.06(  5.72%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.9710  0.0061  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.2391  0.0023  0.0000
                                            0.0000  0.0000  0.0000  0.0022
    16. (1.99769) LP ( 2)Cl   2           s(  0.00%)p 1.00( 99.98%)d 0.00(  0.02%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9998  0.0140  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0152  0.0000  0.0000  0.0000
    17. (1.99769) LP ( 3)Cl   2           s(  0.00%)p 1.00( 99.98%)d 0.00(  0.02%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.9998
                                            0.0140  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0152  0.0000  0.0000
    18. (0.00231) RY*( 1)Cl   1           s(  0.00%)p 1.00( 18.26%)d 4.48( 81.74%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0077  0.4273  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.9041  0.0000  0.0000  0.0000
    19. (0.00231) RY*( 2)Cl   1           s(  0.00%)p 1.00( 18.26%)d 4.48( 81.74%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0077
                                            0.4273  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9041  0.0000  0.0000
    20. (0.00016) RY*( 3)Cl   1           s(  0.82%)p 5.56(  4.56%)d99.99( 94.62%)
                                            0.0000  0.0000  0.0257  0.0767 -0.0409
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0989 -0.1893  0.0000
                                            0.0000  0.0000  0.0000 -0.9727
    21. (0.00003) RY*( 4)Cl   1           s( 32.72%)p 1.93( 63.11%)d 0.13(  4.17%)
    22. (0.00000) RY*( 5)Cl   1           s( 66.50%)p 0.50( 33.29%)d 0.00(  0.22%)
    23. (0.00000) RY*( 6)Cl   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7)Cl   1           s( 99.78%)p 0.00(  0.02%)d 0.00(  0.20%)
    25. (0.00000) RY*( 8)Cl   1           s(  0.00%)p 1.00( 81.76%)d 0.22( 18.24%)
    26. (0.00000) RY*( 9)Cl   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00000) RY*(10)Cl   1           s(  0.00%)p 1.00( 81.76%)d 0.22( 18.24%)
    28. (0.00231) RY*( 1)Cl   2           s(  0.00%)p 1.00( 18.26%)d 4.48( 81.74%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0077 -0.4273  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.9041  0.0000  0.0000  0.0000
    29. (0.00231) RY*( 2)Cl   2           s(  0.00%)p 1.00( 18.26%)d 4.48( 81.74%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0077
                                           -0.4273  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9041  0.0000  0.0000
    30. (0.00016) RY*( 3)Cl   2           s(  0.82%)p 5.56(  4.56%)d99.99( 94.62%)
                                            0.0000  0.0000  0.0257  0.0767 -0.0409
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0989  0.1893  0.0000
                                            0.0000  0.0000  0.0000 -0.9727
    31. (0.00003) RY*( 4)Cl   2           s( 32.72%)p 1.93( 63.11%)d 0.13(  4.17%)
    32. (0.00000) RY*( 5)Cl   2           s( 66.50%)p 0.50( 33.29%)d 0.00(  0.22%)
    33. (0.00000) RY*( 6)Cl   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    34. (0.00000) RY*( 7)Cl   2           s( 99.78%)p 0.00(  0.02%)d 0.00(  0.20%)
    35. (0.00000) RY*( 8)Cl   2           s(  0.00%)p 1.00( 81.76%)d 0.22( 18.24%)
    36. (0.00000) RY*( 9)Cl   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    37. (0.00000) RY*(10)Cl   2           s(  0.00%)p 1.00( 81.76%)d 0.22( 18.24%)
    38. (0.00000) BD*( 1)Cl   1 -Cl   2  
                ( 50.00%)   0.7071*Cl   1 s(  5.89%)p15.83( 93.31%)d 0.14(  0.80%)
                ( 50.00%)  -0.7071*Cl   2 s(  5.89%)p15.83( 93.31%)d 0.14(  0.80%)

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

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

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
    13. LP (   2)Cl   1             --     --     90.0    0.0   --       --     --    --
    14. LP (   3)Cl   1             --     --     90.0   90.0   --       --     --    --
    16. LP (   2)Cl   2             --     --     90.0    0.0   --       --     --    --
    17. LP (   3)Cl   2             --     --     90.0   90.0   --       --     --    --

 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

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

 within unit  1
  13. LP (   2)Cl   1                / 28. RY*(   1)Cl   2                    1.57    1.08    0.037
  14. LP (   3)Cl   1                / 29. RY*(   2)Cl   2                    1.57    1.08    0.037
  16. LP (   2)Cl   2                / 18. RY*(   1)Cl   1                    1.57    1.08    0.037
  17. LP (   3)Cl   2                / 19. RY*(   2)Cl   1                    1.57    1.08    0.037

 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (Cl2)
     1. BD (   1)Cl   1 -Cl   2          2.00000    -0.62980   
     2. CR (   1)Cl   1                  2.00000  -100.78638   
     3. CR (   2)Cl   1                  1.99994   -10.20120   
     4. CR (   3)Cl   1                  2.00000    -7.26960   
     5. CR (   4)Cl   1                  2.00000    -7.26960   
     6. CR (   5)Cl   1                  1.99999    -7.28446   
     7. CR (   1)Cl   2                  2.00000  -100.78638   
     8. CR (   2)Cl   2                  1.99994   -10.20120   
     9. CR (   3)Cl   2                  2.00000    -7.26960   
    10. CR (   4)Cl   2                  2.00000    -7.26960   
    11. CR (   5)Cl   2                  1.99999    -7.28446   
    12. LP (   1)Cl   1                  1.99988    -0.91204   
    13. LP (   2)Cl   1                  1.99769    -0.35987  28(v)
    14. LP (   3)Cl   1                  1.99769    -0.35987  29(v)
    15. LP (   1)Cl   2                  1.99988    -0.91204   
    16. LP (   2)Cl   2                  1.99769    -0.35987  18(v)
    17. LP (   3)Cl   2                  1.99769    -0.35987  19(v)
    18. RY*(   1)Cl   1                  0.00231     0.71783   
    19. RY*(   2)Cl   1                  0.00231     0.71783   
    20. RY*(   3)Cl   1                  0.00016     0.78270   
    21. RY*(   4)Cl   1                  0.00003     0.63774   
    22. RY*(   5)Cl   1                  0.00000     0.38326   
    23. RY*(   6)Cl   1                  0.00000     0.83022   
    24. RY*(   7)Cl   1                  0.00000     4.14356   
    25. RY*(   8)Cl   1                  0.00000     0.53736   
    26. RY*(   9)Cl   1                  0.00000     0.83022   
    27. RY*(  10)Cl   1                  0.00000     0.53736   
    28. RY*(   1)Cl   2                  0.00231     0.71783   
    29. RY*(   2)Cl   2                  0.00231     0.71783   
    30. RY*(   3)Cl   2                  0.00016     0.78270   
    31. RY*(   4)Cl   2                  0.00003     0.63774   
    32. RY*(   5)Cl   2                  0.00000     0.38326   
    33. RY*(   6)Cl   2                  0.00000     0.83022   
    34. RY*(   7)Cl   2                  0.00000     4.14356   
    35. RY*(   8)Cl   2                  0.00000     0.53736   
    36. RY*(   9)Cl   2                  0.00000     0.83022   
    37. RY*(  10)Cl   2                  0.00000     0.53736   
    38. BD*(   1)Cl   1 -Cl   2          0.00000    -0.09229   
       -------------------------------
              Total Lewis   33.99035  ( 99.9716%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00965  (  0.0284%)
       -------------------------------
            Total unit  1   34.00000  (100.0000%)
           Charge unit  1    0.00000
 1|1| IMPERIAL COLLEGE-SKCH-135-018|FOpt|RB3LYP|6-31G(d,p)|Cl2|SY4618|2
 2-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g
 rid=ultrafine pop=(full,nbo)||01524069_Cl2opt||0,1|Cl,-2.2137390907,0.
 2769467616,0.|Cl,-0.1735287293,0.3596579984,0.||Version=EM64W-G09RevD.
 01|State=1-SGG|HF=-920.3498788|RMSD=4.612e-009|RMSF=5.441e-005|Dipole=
 0.,0.,0.|Quadrupole=1.4732234,-0.7347942,-0.7384291,0.0896616,0.,0.|PG
 =D*H [C*(Cl1.Cl1)]||@

  DISAPPOINTMENT IS THE NURSE OF WISDOM.               
                              SIR BOYLE ROCHE                 
 Job cpu time:       0 days  0 hours  0 minutes 50.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Fri Feb 22 11:18:12 2019.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=3,18=1,28=1,40=1/1,7;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\sy4618\Comp labs 3\01524069_Cl2opt.chk"
 ---------------
 01524069_Cl2opt
 ---------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 Cl,0,-2.2137390907,0.2769467616,0.
 Cl,0,-0.1735287293,0.3596579984,0.
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  2.0419         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0       -2.213739    0.276947    0.000000
      2         17           0       -0.173529    0.359658    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    Cl2
 Framework group  D*H[C*(Cl.Cl)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0        0.000000    0.000000    1.020943
      2         17           0        0.000000    0.000000   -1.020943
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      6.9327049      6.9327049
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
    38 basis functions,   104 primitive gaussians,    38 cartesian basis functions
    17 alpha electrons       17 beta electrons
       nuclear repulsion energy        74.8975184591 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    38 RedAO= T EigKep=  2.78D-02  NBF=    10     1     4     4     1    10     4     4
 NBsUse=    38 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     4     4     1    10     4     4
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\sy4618\Comp labs 3\01524069_Cl2opt.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIG) (PIG) (SGU) (SGG) (SGU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=1164887.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -920.349878840     A.U. after    1 cycles
            NFock=  1  Conv=0.14D-09     -V/T= 2.0029
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    38
 NBasis=    38 NAE=    17 NBE=    17 NFC=     0 NFV=     0
 NROrb=     38 NOA=    17 NOB=    17 NVA=    21 NVB=    21
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     3 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=11
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1139318.
          There are     6 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     6.
      6 vectors produced by pass  0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00.
 AX will form     6 AO Fock derivatives at one time.
      6 vectors produced by pass  1 Test12= 5.95D-15 1.67D-08 XBig12= 8.51D+00 1.40D+00.
      6 vectors produced by pass  2 Test12= 5.95D-15 1.67D-08 XBig12= 5.56D-01 4.35D-01.
      6 vectors produced by pass  3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02.
      6 vectors produced by pass  4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.32D-03.
      6 vectors produced by pass  5 Test12= 5.95D-15 1.67D-08 XBig12= 2.67D-08 5.49D-05.
      4 vectors produced by pass  6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06.
      1 vectors produced by pass  7 Test12= 5.95D-15 1.67D-08 XBig12= 2.16D-14 7.97D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.60D-16
 Solved reduced A of dimension    41 with     6 vectors.
 Isotropic polarizability for W=    0.000000       18.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIG) (PIG) (SGU) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues -- -101.60299-101.60299  -9.51830  -9.51828  -7.28592
 Alpha  occ. eigenvalues --   -7.28592  -7.27046  -7.27046  -7.27044  -7.27044
 Alpha  occ. eigenvalues --   -0.93309  -0.77748  -0.47391  -0.40693  -0.40693
 Alpha  occ. eigenvalues --   -0.31362  -0.31362
 Alpha virt. eigenvalues --   -0.14211   0.31750   0.36766   0.40553   0.40553
 Alpha virt. eigenvalues --    0.40843   0.45496   0.45496   0.50903   0.71419
 Alpha virt. eigenvalues --    0.71419   0.75440   0.81789   0.81789   0.84255
 Alpha virt. eigenvalues --    0.84255   0.93820   0.93820   1.25618   4.11834
 Alpha virt. eigenvalues --    4.21371
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGU)--O  (SGG)--O  (SGU)--O  (SGG)--O  (SGU)--O
     Eigenvalues --  -101.60299-101.60299  -9.51830  -9.51828  -7.28592
   1 1   Cl 1S          0.70428   0.70428  -0.20129  -0.20130  -0.00139
   2        2S          0.01072   0.01072   0.72292   0.72279   0.00506
   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        -0.00005  -0.00003  -0.00455  -0.00473   0.70033
   6        3S         -0.01484  -0.01490   0.05236   0.05248  -0.00008
   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         0.00009  -0.00003  -0.00104  -0.00041   0.02147
  10        4S          0.00126   0.00106  -0.01213  -0.00770   0.00322
  11        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
  13        4PZ        -0.00009   0.00000   0.00284   0.00031  -0.00741
  14        5XX         0.00533   0.00536  -0.01161  -0.01195   0.00019
  15        5YY         0.00533   0.00536  -0.01161  -0.01195   0.00019
  16        5ZZ         0.00526   0.00542  -0.01079  -0.01198  -0.00156
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S         -0.70428   0.70428   0.20129  -0.20130   0.00139
  21        2S         -0.01072   0.01072  -0.72292   0.72279  -0.00506
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        2PZ        -0.00005   0.00003  -0.00455   0.00473   0.70033
  25        3S          0.01484  -0.01490  -0.05236   0.05248   0.00008
  26        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  28        3PZ         0.00009   0.00003  -0.00104   0.00041   0.02147
  29        4S         -0.00126   0.00106   0.01213  -0.00770  -0.00322
  30        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
  32        4PZ        -0.00009   0.00000   0.00284  -0.00031  -0.00741
  33        5XX        -0.00533   0.00536   0.01161  -0.01195  -0.00019
  34        5YY        -0.00533   0.00536   0.01161  -0.01195  -0.00019
  35        5ZZ        -0.00526   0.00542   0.01079  -0.01198   0.00156
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                       (SGG)--O  (PIG)--O  (PIG)--O  (PIU)--O  (PIU)--O
     Eigenvalues --    -7.28592  -7.27046  -7.27046  -7.27044  -7.27044
   1 1   Cl 1S         -0.00140   0.00000   0.00000   0.00000   0.00000
   2        2S          0.00504   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.70085   0.00000   0.70092   0.00000
   4        2PY         0.00000   0.00000   0.70085   0.00000   0.70092
   5        2PZ         0.70061   0.00000   0.00000   0.00000   0.00000
   6        3S         -0.00128   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.01991   0.00000   0.01960   0.00000
   8        3PY         0.00000   0.00000   0.01991   0.00000   0.01960
   9        3PZ         0.02073   0.00000   0.00000   0.00000   0.00000
  10        4S         -0.00053   0.00000   0.00000   0.00000   0.00000
  11        4PX         0.00000  -0.00618   0.00000  -0.00477   0.00000
  12        4PY         0.00000   0.00000  -0.00618   0.00000  -0.00477
  13        4PZ        -0.00614   0.00000   0.00000   0.00000   0.00000
  14        5XX         0.00011   0.00000   0.00000   0.00000   0.00000
  15        5YY         0.00011   0.00000   0.00000   0.00000   0.00000
  16        5ZZ         0.00070   0.00000   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000  -0.00027   0.00000  -0.00029   0.00000
  19        5YZ         0.00000   0.00000  -0.00027   0.00000  -0.00029
  20 2   Cl 1S         -0.00140   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00504   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000  -0.70085   0.00000   0.70092   0.00000
  23        2PY         0.00000   0.00000  -0.70085   0.00000   0.70092
  24        2PZ        -0.70061   0.00000   0.00000   0.00000   0.00000
  25        3S         -0.00128   0.00000   0.00000   0.00000   0.00000
  26        3PX         0.00000  -0.01991   0.00000   0.01960   0.00000
  27        3PY         0.00000   0.00000  -0.01991   0.00000   0.01960
  28        3PZ        -0.02073   0.00000   0.00000   0.00000   0.00000
  29        4S         -0.00053   0.00000   0.00000   0.00000   0.00000
  30        4PX         0.00000   0.00618   0.00000  -0.00477   0.00000
  31        4PY         0.00000   0.00000   0.00618   0.00000  -0.00477
  32        4PZ         0.00614   0.00000   0.00000   0.00000   0.00000
  33        5XX         0.00011   0.00000   0.00000   0.00000   0.00000
  34        5YY         0.00011   0.00000   0.00000   0.00000   0.00000
  35        5ZZ         0.00070   0.00000   0.00000   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000  -0.00027   0.00000   0.00029   0.00000
  38        5YZ         0.00000   0.00000  -0.00027   0.00000   0.00029
                          11        12        13        14        15
                       (SGG)--O  (SGU)--O  (SGG)--O  (PIU)--O  (PIU)--O
     Eigenvalues --    -0.93309  -0.77748  -0.47391  -0.40693  -0.40693
   1 1   Cl 1S          0.05718   0.06291   0.01753   0.00000   0.00000
   2        2S         -0.25635  -0.28258  -0.08071   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000  -0.19795   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000  -0.19795
   5        2PZ         0.05179  -0.02658  -0.20298   0.00000   0.00000
   6        3S          0.51041   0.58782   0.17691   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.50551   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.50551
   9        3PZ        -0.12641   0.06046   0.51939   0.00000   0.00000
  10        4S          0.17709   0.25716   0.13190   0.00000   0.00000
  11        4PX         0.00000   0.00000   0.00000   0.24645   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000   0.24645
  13        4PZ        -0.01695   0.00721   0.18278   0.00000   0.00000
  14        5XX        -0.01779  -0.00602   0.01225   0.00000   0.00000
  15        5YY        -0.01779  -0.00602   0.01225   0.00000   0.00000
  16        5ZZ         0.03735  -0.01057  -0.05577   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000  -0.03286   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000  -0.03286
  20 2   Cl 1S          0.05718  -0.06291   0.01753   0.00000   0.00000
  21        2S         -0.25635   0.28258  -0.08071   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000  -0.19795   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000  -0.19795
  24        2PZ        -0.05179  -0.02658   0.20298   0.00000   0.00000
  25        3S          0.51041  -0.58782   0.17691   0.00000   0.00000
  26        3PX         0.00000   0.00000   0.00000   0.50551   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000   0.50551
  28        3PZ         0.12641   0.06046  -0.51939   0.00000   0.00000
  29        4S          0.17709  -0.25716   0.13190   0.00000   0.00000
  30        4PX         0.00000   0.00000   0.00000   0.24645   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.24645
  32        4PZ         0.01695   0.00721  -0.18278   0.00000   0.00000
  33        5XX        -0.01779   0.00602   0.01225   0.00000   0.00000
  34        5YY        -0.01779   0.00602   0.01225   0.00000   0.00000
  35        5ZZ         0.03735   0.01057  -0.05577   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.03286   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.03286
                          16        17        18        19        20
                       (PIG)--O  (PIG)--O  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --    -0.31362  -0.31362  -0.14211   0.31750   0.36766
   1 1   Cl 1S          0.00000   0.00000  -0.01852  -0.05116  -0.02785
   2        2S          0.00000   0.00000   0.08411   0.07785   0.05011
   3        2PX        -0.21429   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.21429   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -0.21626   0.03472   0.18607
   6        3S          0.00000   0.00000  -0.19616  -0.98598  -0.52558
   7        3PX         0.55872   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.55872   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.57532  -0.11280  -0.69586
  10        4S          0.00000   0.00000  -0.31143   1.12772   0.29524
  11        4PX         0.30864   0.00000   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.30864   0.00000   0.00000   0.00000
  13        4PZ         0.00000   0.00000   0.56145   0.17024   0.96225
  14        5XX         0.00000   0.00000  -0.01892  -0.03327  -0.02000
  15        5YY         0.00000   0.00000  -0.01892  -0.03327  -0.02000
  16        5ZZ         0.00000   0.00000   0.05372  -0.15941  -0.05503
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.01225   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.01225   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.01852  -0.05116   0.02785
  21        2S          0.00000   0.00000  -0.08411   0.07785  -0.05011
  22        2PX         0.21429   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.21429   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000  -0.21626  -0.03472   0.18607
  25        3S          0.00000   0.00000   0.19616  -0.98598   0.52558
  26        3PX        -0.55872   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.55872   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.57532   0.11280  -0.69586
  29        4S          0.00000   0.00000   0.31143   1.12772  -0.29524
  30        4PX        -0.30864   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.30864   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.56145  -0.17024   0.96225
  33        5XX         0.00000   0.00000   0.01892  -0.03327   0.02000
  34        5YY         0.00000   0.00000   0.01892  -0.03327   0.02000
  35        5ZZ         0.00000   0.00000  -0.05372  -0.15941   0.05503
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.01225   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.01225   0.00000   0.00000   0.00000
                          21        22        23        24        25
                       (PIU)--V  (PIU)--V  (SGG)--V  (PIG)--V  (PIG)--V
     Eigenvalues --     0.40553   0.40553   0.40843   0.45496   0.45496
   1 1   Cl 1S          0.00000   0.00000   0.00112   0.00000   0.00000
   2        2S          0.00000   0.00000   0.02082   0.00000   0.00000
   3        2PX        -0.21625   0.00000   0.00000   0.20216   0.00000
   4        2PY         0.00000  -0.21625   0.00000   0.00000   0.20216
   5        2PZ         0.00000   0.00000   0.15291   0.00000   0.00000
   6        3S          0.00000   0.00000   0.05238   0.00000   0.00000
   7        3PX         0.82408   0.00000   0.00000  -0.80193   0.00000
   8        3PY         0.00000   0.82408   0.00000   0.00000  -0.80193
   9        3PZ         0.00000   0.00000  -0.67450   0.00000   0.00000
  10        4S          0.00000   0.00000   0.03480   0.00000   0.00000
  11        4PX        -0.75783   0.00000   0.00000   1.06556   0.00000
  12        4PY         0.00000  -0.75783   0.00000   0.00000   1.06556
  13        4PZ         0.00000   0.00000   0.78270   0.00000   0.00000
  14        5XX         0.00000   0.00000  -0.12874   0.00000   0.00000
  15        5YY         0.00000   0.00000  -0.12874   0.00000   0.00000
  16        5ZZ         0.00000   0.00000   0.38140   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.04209   0.00000   0.00000   0.11481   0.00000
  19        5YZ         0.00000   0.04209   0.00000   0.00000   0.11481
  20 2   Cl 1S          0.00000   0.00000   0.00112   0.00000   0.00000
  21        2S          0.00000   0.00000   0.02082   0.00000   0.00000
  22        2PX        -0.21625   0.00000   0.00000  -0.20216   0.00000
  23        2PY         0.00000  -0.21625   0.00000   0.00000  -0.20216
  24        2PZ         0.00000   0.00000  -0.15291   0.00000   0.00000
  25        3S          0.00000   0.00000   0.05238   0.00000   0.00000
  26        3PX         0.82408   0.00000   0.00000   0.80193   0.00000
  27        3PY         0.00000   0.82408   0.00000   0.00000   0.80193
  28        3PZ         0.00000   0.00000   0.67450   0.00000   0.00000
  29        4S          0.00000   0.00000   0.03480   0.00000   0.00000
  30        4PX        -0.75783   0.00000   0.00000  -1.06556   0.00000
  31        4PY         0.00000  -0.75783   0.00000   0.00000  -1.06556
  32        4PZ         0.00000   0.00000  -0.78270   0.00000   0.00000
  33        5XX         0.00000   0.00000  -0.12874   0.00000   0.00000
  34        5YY         0.00000   0.00000  -0.12874   0.00000   0.00000
  35        5ZZ         0.00000   0.00000   0.38140   0.00000   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ        -0.04209   0.00000   0.00000   0.11481   0.00000
  38        5YZ         0.00000  -0.04209   0.00000   0.00000   0.11481
                          26        27        28        29        30
                       (SGU)--V  (PIU)--V  (PIU)--V  (SGG)--V  (DLTG)--
     Eigenvalues --     0.50903   0.71419   0.71419   0.75440   0.81789
   1 1   Cl 1S         -0.04219   0.00000   0.00000  -0.01757   0.00000
   2        2S         -0.00565   0.00000   0.00000   0.04083   0.00000
   3        2PX         0.00000   0.00000   0.00586   0.00000   0.00000
   4        2PY         0.00000   0.00586   0.00000   0.00000   0.00000
   5        2PZ        -0.10013   0.00000   0.00000  -0.13699   0.00000
   6        3S         -1.02793   0.00000   0.00000  -0.35162   0.00000
   7        3PX         0.00000   0.00000  -0.04410   0.00000   0.00000
   8        3PY         0.00000  -0.04410   0.00000   0.00000   0.00000
   9        3PZ         0.40897   0.00000   0.00000   0.54458   0.00000
  10        4S          2.42148   0.00000   0.00000   0.12814   0.00000
  11        4PX         0.00000   0.00000   0.11031   0.00000   0.00000
  12        4PY         0.00000   0.11031   0.00000   0.00000   0.00000
  13        4PZ        -1.50623   0.00000   0.00000  -0.46578   0.00000
  14        5XX         0.00963   0.00000   0.00000  -0.27367   0.00000
  15        5YY         0.00963   0.00000   0.00000  -0.27367   0.00000
  16        5ZZ        -0.24432   0.00000   0.00000   0.59171   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.70578
  18        5XZ         0.00000   0.00000   0.69374   0.00000   0.00000
  19        5YZ         0.00000   0.69374   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.04219   0.00000   0.00000  -0.01757   0.00000
  21        2S          0.00565   0.00000   0.00000   0.04083   0.00000
  22        2PX         0.00000   0.00000   0.00586   0.00000   0.00000
  23        2PY         0.00000   0.00586   0.00000   0.00000   0.00000
  24        2PZ        -0.10013   0.00000   0.00000   0.13699   0.00000
  25        3S          1.02793   0.00000   0.00000  -0.35162   0.00000
  26        3PX         0.00000   0.00000  -0.04410   0.00000   0.00000
  27        3PY         0.00000  -0.04410   0.00000   0.00000   0.00000
  28        3PZ         0.40897   0.00000   0.00000  -0.54458   0.00000
  29        4S         -2.42148   0.00000   0.00000   0.12814   0.00000
  30        4PX         0.00000   0.00000   0.11031   0.00000   0.00000
  31        4PY         0.00000   0.11031   0.00000   0.00000   0.00000
  32        4PZ        -1.50623   0.00000   0.00000   0.46578   0.00000
  33        5XX        -0.00963   0.00000   0.00000  -0.27367   0.00000
  34        5YY        -0.00963   0.00000   0.00000  -0.27367   0.00000
  35        5ZZ         0.24432   0.00000   0.00000   0.59171   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.70578
  37        5XZ         0.00000   0.00000  -0.69374   0.00000   0.00000
  38        5YZ         0.00000  -0.69374   0.00000   0.00000   0.00000
                          31        32        33        34        35
                       (DLTG)--  (DLTU)--  (DLTU)--  (PIG)--V  (PIG)--V
     Eigenvalues --     0.81789   0.84255   0.84255   0.93820   0.93820
   1 1   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000  -0.03515   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000  -0.03515
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
   6        3S          0.00000   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.16294   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.16294
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  10        4S          0.00000   0.00000   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000   0.00000  -0.30174   0.00000
  12        4PY         0.00000   0.00000   0.00000   0.00000  -0.30174
  13        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  14        5XX         0.61122   0.00000   0.61353   0.00000   0.00000
  15        5YY        -0.61122   0.00000  -0.61353   0.00000   0.00000
  16        5ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.70844   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.71642   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.71642
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000   0.03515   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.03515
  24        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00000   0.00000   0.00000   0.00000   0.00000
  26        3PX         0.00000   0.00000   0.00000  -0.16294   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00000  -0.16294
  28        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4S          0.00000   0.00000   0.00000   0.00000   0.00000
  30        4PX         0.00000   0.00000   0.00000   0.30174   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00000   0.30174
  32        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  33        5XX         0.61122   0.00000  -0.61353   0.00000   0.00000
  34        5YY        -0.61122   0.00000   0.61353   0.00000   0.00000
  35        5ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  36        5XY         0.00000  -0.70844   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.71642   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.71642
                          36        37        38
                       (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     1.25618   4.11834   4.21371
   1 1   Cl 1S         -0.01241   0.12191   0.12008
   2        2S         -0.05580  -0.57105  -0.57704
   3        2PX         0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000
   5        2PZ         0.01204  -0.00140  -0.00506
   6        3S         -0.44532   3.90561   3.84944
   7        3PX         0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000
   9        3PZ         0.03575   0.02895   0.01093
  10        4S          1.48789   0.04664   0.31103
  11        4PX         0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000
  13        4PZ        -1.00943  -0.02144  -0.18347
  14        5XX        -0.44795  -1.75041  -1.74322
  15        5YY        -0.44795  -1.75041  -1.74322
  16        5ZZ         0.72372  -1.71009  -1.71864
  17        5XY         0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000
  20 2   Cl 1S          0.01241   0.12191  -0.12008
  21        2S          0.05580  -0.57105   0.57704
  22        2PX         0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000
  24        2PZ         0.01204   0.00140  -0.00506
  25        3S          0.44532   3.90561  -3.84944
  26        3PX         0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000
  28        3PZ         0.03575  -0.02895   0.01093
  29        4S         -1.48789   0.04664  -0.31103
  30        4PX         0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000
  32        4PZ        -1.00943   0.02144  -0.18347
  33        5XX         0.44795  -1.75041   1.74322
  34        5YY         0.44795  -1.75041   1.74322
  35        5ZZ        -0.72372  -1.71009   1.71864
  36        5XY         0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   Cl 1S          2.16118
   2        2S         -0.61954   2.39480
   3        2PX         0.00000   0.00000   2.13518
   4        2PY         0.00000   0.00000   0.00000   2.13518
   5        2PZ        -0.00483   0.02197   0.00000   0.00000   2.05191
   6        3S          0.05445  -0.47153   0.00000   0.00000  -0.05307
   7        3PX         0.00000   0.00000  -0.38421   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.38421   0.00000
   9        3PZ         0.01190  -0.05486   0.00000   0.00000  -0.16802
  10        4S          0.06847  -0.28600   0.00000   0.00000  -0.04492
  11        4PX         0.00000   0.00000  -0.24521   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.24521   0.00000
  13        4PZ         0.00402  -0.02047   0.00000   0.00000  -0.09534
  14        5XX         0.02218  -0.02329   0.00000   0.00000  -0.00585
  15        5YY         0.02218  -0.02329   0.00000   0.00000  -0.00585
  16        5ZZ         0.02520  -0.03686   0.00000   0.00000   0.02609
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00698   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00698   0.00000
  20 2   Cl 1S         -0.00075   0.00345   0.00000   0.00000   0.00224
  21        2S          0.00345  -0.01563   0.00000   0.00000  -0.00909
  22        2PX         0.00000   0.00000  -0.01326   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000  -0.01326   0.00000
  24        2PZ        -0.00224   0.00909   0.00000   0.00000  -0.08713
  25        3S         -0.00953   0.04212   0.00000   0.00000   0.01061
  26        3PX         0.00000   0.00000   0.03890   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.03890   0.00000
  28        3PZ         0.00428  -0.01605   0.00000   0.00000   0.22176
  29        4S         -0.00954   0.03961   0.00000   0.00000  -0.02681
  30        4PX         0.00000   0.00000   0.03668   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.03668   0.00000
  32        4PZ        -0.00470   0.02038   0.00000   0.00000   0.07377
  33        5XX        -0.00067   0.00326   0.00000   0.00000  -0.00725
  34        5YY        -0.00067   0.00326   0.00000   0.00000  -0.00725
  35        5ZZ         0.00434  -0.01781   0.00000   0.00000   0.02913
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000  -0.01822   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000  -0.01822   0.00000
                           6         7         8         9        10
   6        3S          1.28656
   7        3PX         0.00000   1.13698
   8        3PY         0.00000   0.00000   1.13698
   9        3PZ         0.12559   0.00000   0.00000   0.58058
  10        4S          0.52763   0.00000   0.00000   0.12348   0.23022
  11        4PX         0.00000   0.59363   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.59363   0.00000   0.00000
  13        4PZ         0.05620   0.00000   0.00000   0.19444   0.04581
  14        5XX        -0.02368   0.00000   0.00000   0.01654  -0.00567
  15        5YY        -0.02368   0.00000   0.00000   0.01654  -0.00567
  16        5ZZ         0.00326   0.00000   0.00000  -0.06866  -0.00646
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000  -0.01956   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000  -0.01956   0.00000   0.00000
  20 2   Cl 1S         -0.00953   0.00000   0.00000  -0.00428  -0.00954
  21        2S          0.04212   0.00000   0.00000   0.01605   0.03961
  22        2PX         0.00000   0.03890   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.03890   0.00000   0.00000
  24        2PZ        -0.01061   0.00000   0.00000   0.22176   0.02681
  25        3S         -0.10740   0.00000   0.00000  -0.01634  -0.07441
  26        3PX         0.00000  -0.11330   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.11330   0.00000   0.00000
  28        3PZ         0.01634   0.00000   0.00000  -0.56411  -0.06096
  29        4S         -0.07441   0.00000   0.00000   0.06096  -0.03494
  30        4PX         0.00000  -0.09567   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.09567   0.00000   0.00000
  32        4PZ        -0.03863   0.00000   0.00000  -0.19335  -0.03862
  33        5XX        -0.00679   0.00000   0.00000   0.01793  -0.00007
  34        5YY        -0.00679   0.00000   0.00000   0.01793  -0.00007
  35        5ZZ         0.03069   0.00000   0.00000  -0.06602   0.00388
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.04691   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.04691   0.00000   0.00000
                          11        12        13        14        15
  11        4PX         0.31212
  12        4PY         0.00000   0.31212
  13        4PZ         0.00000   0.00000   0.06770
  14        5XX         0.00000   0.00000   0.00492   0.00167
  15        5YY         0.00000   0.00000   0.00492   0.00167   0.00167
  16        5ZZ         0.00000   0.00000  -0.02186  -0.00192  -0.00192
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ        -0.00863   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000  -0.00863   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00470  -0.00067  -0.00067
  21        2S          0.00000   0.00000  -0.02038   0.00326   0.00326
  22        2PX         0.03668   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.03668   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000   0.07377   0.00725   0.00725
  25        3S          0.00000   0.00000   0.03863  -0.00679  -0.00679
  26        3PX        -0.09567   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.09567   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000  -0.19335  -0.01793  -0.01793
  29        4S          0.00000   0.00000   0.03862  -0.00007  -0.00007
  30        4PX        -0.06907   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.06907   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000  -0.06724  -0.00523  -0.00523
  33        5XX         0.00000   0.00000   0.00523   0.00088   0.00088
  34        5YY         0.00000   0.00000   0.00523   0.00088   0.00088
  35        5ZZ         0.00000   0.00000  -0.02148  -0.00278  -0.00278
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.02376   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.02376   0.00000   0.00000   0.00000
                          16        17        18        19        20
  16        5ZZ         0.00987
  17        5XY         0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00246
  19        5YZ         0.00000   0.00000   0.00000   0.00246
  20 2   Cl 1S          0.00434   0.00000   0.00000   0.00000   2.16118
  21        2S         -0.01781   0.00000   0.00000   0.00000  -0.61954
  22        2PX         0.00000   0.00000   0.01822   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.01822   0.00000
  24        2PZ        -0.02913   0.00000   0.00000   0.00000   0.00483
  25        3S          0.03069   0.00000   0.00000   0.00000   0.05445
  26        3PX         0.00000   0.00000  -0.04691   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000  -0.04691   0.00000
  28        3PZ         0.06602   0.00000   0.00000   0.00000  -0.01190
  29        4S          0.00388   0.00000   0.00000   0.00000   0.06847
  30        4PX         0.00000   0.00000  -0.02376   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000  -0.02376   0.00000
  32        4PZ         0.02148   0.00000   0.00000   0.00000  -0.00402
  33        5XX        -0.00278   0.00000   0.00000   0.00000   0.02218
  34        5YY        -0.00278   0.00000   0.00000   0.00000   0.02218
  35        5ZZ         0.00884   0.00000   0.00000   0.00000   0.02520
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000  -0.00186   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000  -0.00186   0.00000
                          21        22        23        24        25
  21        2S          2.39480
  22        2PX         0.00000   2.13518
  23        2PY         0.00000   0.00000   2.13518
  24        2PZ        -0.02197   0.00000   0.00000   2.05191
  25        3S         -0.47153   0.00000   0.00000   0.05307   1.28656
  26        3PX         0.00000  -0.38421   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.38421   0.00000   0.00000
  28        3PZ         0.05486   0.00000   0.00000  -0.16802  -0.12559
  29        4S         -0.28600   0.00000   0.00000   0.04492   0.52763
  30        4PX         0.00000  -0.24521   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.24521   0.00000   0.00000
  32        4PZ         0.02047   0.00000   0.00000  -0.09534  -0.05620
  33        5XX        -0.02329   0.00000   0.00000   0.00585  -0.02368
  34        5YY        -0.02329   0.00000   0.00000   0.00585  -0.02368
  35        5ZZ        -0.03686   0.00000   0.00000  -0.02609   0.00326
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000  -0.00698   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000  -0.00698   0.00000   0.00000
                          26        27        28        29        30
  26        3PX         1.13698
  27        3PY         0.00000   1.13698
  28        3PZ         0.00000   0.00000   0.58058
  29        4S          0.00000   0.00000  -0.12348   0.23022
  30        4PX         0.59363   0.00000   0.00000   0.00000   0.31212
  31        4PY         0.00000   0.59363   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.19444  -0.04581   0.00000
  33        5XX         0.00000   0.00000  -0.01654  -0.00567   0.00000
  34        5YY         0.00000   0.00000  -0.01654  -0.00567   0.00000
  35        5ZZ         0.00000   0.00000   0.06866  -0.00646   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.01956   0.00000   0.00000   0.00000   0.00863
  38        5YZ         0.00000   0.01956   0.00000   0.00000   0.00000
                          31        32        33        34        35
  31        4PY         0.31212
  32        4PZ         0.00000   0.06770
  33        5XX         0.00000  -0.00492   0.00167
  34        5YY         0.00000  -0.00492   0.00167   0.00167
  35        5ZZ         0.00000   0.02186  -0.00192  -0.00192   0.00987
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00863   0.00000   0.00000   0.00000   0.00000
                          36        37        38
  36        5XY         0.00000
  37        5XZ         0.00000   0.00246
  38        5YZ         0.00000   0.00000   0.00246
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   Cl 1S          2.16118
   2        2S         -0.16554   2.39480
   3        2PX         0.00000   0.00000   2.13518
   4        2PY         0.00000   0.00000   0.00000   2.13518
   5        2PZ         0.00000   0.00000   0.00000   0.00000   2.05191
   6        3S          0.00061  -0.15835   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.12503   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.12503   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -0.05468
  10        4S          0.00233  -0.07312   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000  -0.01751   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.01751   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.00000  -0.00681
  14        5XX         0.00006  -0.00357   0.00000   0.00000   0.00000
  15        5YY         0.00006  -0.00357   0.00000   0.00000   0.00000
  16        5ZZ         0.00006  -0.00565   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00000   0.00010   0.00000   0.00000  -0.00003
  26        3PX         0.00000   0.00000   0.00003   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00003   0.00000
  28        3PZ         0.00000  -0.00011   0.00000   0.00000  -0.00150
  29        4S         -0.00004   0.00134   0.00000   0.00000   0.00037
  30        4PX         0.00000   0.00000   0.00034   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00034   0.00000
  32        4PZ        -0.00006   0.00191   0.00000   0.00000  -0.00211
  33        5XX         0.00000   0.00000   0.00000   0.00000   0.00000
  34        5YY         0.00000   0.00000   0.00000   0.00000   0.00000
  35        5ZZ         0.00000  -0.00003   0.00000   0.00000  -0.00007
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
   6        3S          1.28656
   7        3PX         0.00000   1.13698
   8        3PY         0.00000   0.00000   1.13698
   9        3PZ         0.00000   0.00000   0.00000   0.58058
  10        4S          0.43575   0.00000   0.00000   0.00000   0.23022
  11        4PX         0.00000   0.37062   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.37062   0.00000   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.12140   0.00000
  14        5XX        -0.01719   0.00000   0.00000   0.00000  -0.00345
  15        5YY        -0.01719   0.00000   0.00000   0.00000  -0.00345
  16        5ZZ         0.00237   0.00000   0.00000   0.00000  -0.00393
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000  -0.00004
  21        2S          0.00010   0.00000   0.00000  -0.00011   0.00134
  22        2PX         0.00000   0.00003   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00003   0.00000   0.00000
  24        2PZ        -0.00003   0.00000   0.00000  -0.00150   0.00037
  25        3S         -0.00528   0.00000   0.00000   0.00151  -0.01282
  26        3PX         0.00000  -0.00315   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.00315   0.00000   0.00000
  28        3PZ         0.00151   0.00000   0.00000   0.08861  -0.01089
  29        4S         -0.01282   0.00000   0.00000  -0.01089  -0.01208
  30        4PX         0.00000  -0.01172   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.01172   0.00000   0.00000
  32        4PZ        -0.01436   0.00000   0.00000   0.05321  -0.01946
  33        5XX        -0.00009   0.00000   0.00000  -0.00055  -0.00001
  34        5YY        -0.00009   0.00000   0.00000  -0.00055  -0.00001
  35        5ZZ         0.00226   0.00000   0.00000   0.00935   0.00067
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00144   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00144   0.00000   0.00000
                          11        12        13        14        15
  11        4PX         0.31212
  12        4PY         0.00000   0.31212
  13        4PZ         0.00000   0.00000   0.06770
  14        5XX         0.00000   0.00000   0.00000   0.00167
  15        5YY         0.00000   0.00000   0.00000   0.00056   0.00167
  16        5ZZ         0.00000   0.00000   0.00000  -0.00064  -0.00064
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   Cl 1S          0.00000   0.00000  -0.00006   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00191   0.00000   0.00000
  22        2PX         0.00034   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00034   0.00000   0.00000   0.00000
  24        2PZ         0.00000   0.00000  -0.00211   0.00000   0.00000
  25        3S          0.00000   0.00000  -0.01436  -0.00009  -0.00009
  26        3PX        -0.01172   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.01172   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.05321  -0.00055  -0.00055
  29        4S          0.00000   0.00000  -0.01946  -0.00001  -0.00001
  30        4PX        -0.02388   0.00000   0.00000   0.00000   0.00000
  31        4PY         0.00000  -0.02388   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.02613  -0.00131  -0.00131
  33        5XX         0.00000   0.00000  -0.00131   0.00000   0.00000
  34        5YY         0.00000   0.00000  -0.00131   0.00000   0.00000
  35        5ZZ         0.00000   0.00000   0.00698  -0.00004  -0.00004
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00196   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00196   0.00000   0.00000   0.00000
                          16        17        18        19        20
  16        5ZZ         0.00987
  17        5XY         0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00246
  19        5YZ         0.00000   0.00000   0.00000   0.00246
  20 2   Cl 1S          0.00000   0.00000   0.00000   0.00000   2.16118
  21        2S         -0.00003   0.00000   0.00000   0.00000  -0.16554
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        2PZ        -0.00007   0.00000   0.00000   0.00000   0.00000
  25        3S          0.00226   0.00000   0.00000   0.00000   0.00061
  26        3PX         0.00000   0.00000   0.00144   0.00000   0.00000
  27        3PY         0.00000   0.00000   0.00000   0.00144   0.00000
  28        3PZ         0.00935   0.00000   0.00000   0.00000   0.00000
  29        4S          0.00067   0.00000   0.00000   0.00000   0.00233
  30        4PX         0.00000   0.00000   0.00196   0.00000   0.00000
  31        4PY         0.00000   0.00000   0.00000   0.00196   0.00000
  32        4PZ         0.00698   0.00000   0.00000   0.00000   0.00000
  33        5XX        -0.00004   0.00000   0.00000   0.00000   0.00006
  34        5YY        -0.00004   0.00000   0.00000   0.00000   0.00006
  35        5ZZ         0.00117   0.00000   0.00000   0.00000   0.00006
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00007   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00007   0.00000
                          21        22        23        24        25
  21        2S          2.39480
  22        2PX         0.00000   2.13518
  23        2PY         0.00000   0.00000   2.13518
  24        2PZ         0.00000   0.00000   0.00000   2.05191
  25        3S         -0.15835   0.00000   0.00000   0.00000   1.28656
  26        3PX         0.00000  -0.12503   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00000  -0.12503   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.00000  -0.05468   0.00000
  29        4S         -0.07312   0.00000   0.00000   0.00000   0.43575
  30        4PX         0.00000  -0.01751   0.00000   0.00000   0.00000
  31        4PY         0.00000   0.00000  -0.01751   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.00000  -0.00681   0.00000
  33        5XX        -0.00357   0.00000   0.00000   0.00000  -0.01719
  34        5YY        -0.00357   0.00000   0.00000   0.00000  -0.01719
  35        5ZZ        -0.00565   0.00000   0.00000   0.00000   0.00237
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        3PX         1.13698
  27        3PY         0.00000   1.13698
  28        3PZ         0.00000   0.00000   0.58058
  29        4S          0.00000   0.00000   0.00000   0.23022
  30        4PX         0.37062   0.00000   0.00000   0.00000   0.31212
  31        4PY         0.00000   0.37062   0.00000   0.00000   0.00000
  32        4PZ         0.00000   0.00000   0.12140   0.00000   0.00000
  33        5XX         0.00000   0.00000   0.00000  -0.00345   0.00000
  34        5YY         0.00000   0.00000   0.00000  -0.00345   0.00000
  35        5ZZ         0.00000   0.00000   0.00000  -0.00393   0.00000
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          31        32        33        34        35
  31        4PY         0.31212
  32        4PZ         0.00000   0.06770
  33        5XX         0.00000   0.00000   0.00167
  34        5YY         0.00000   0.00000   0.00056   0.00167
  35        5ZZ         0.00000   0.00000  -0.00064  -0.00064   0.00987
  36        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  37        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  38        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          36        37        38
  36        5XY         0.00000
  37        5XZ         0.00000   0.00246
  38        5YZ         0.00000   0.00000   0.00246
     Gross orbital populations:
                           1
   1 1   Cl 1S          1.99866
   2        2S          1.98822
   3        2PX         1.99300
   4        2PY         1.99300
   5        2PZ         1.98708
   6        3S          1.50376
   7        3PX         1.36915
   8        3PY         1.36915
   9        3PZ         0.78638
  10        4S          0.53142
  11        4PX         0.63193
  12        4PY         0.63193
  13        4PZ         0.23192
  14        5XX        -0.02456
  15        5YY        -0.02456
  16        5ZZ         0.02168
  17        5XY         0.00000
  18        5XZ         0.00592
  19        5YZ         0.00592
  20 2   Cl 1S          1.99866
  21        2S          1.98822
  22        2PX         1.99300
  23        2PY         1.99300
  24        2PZ         1.98708
  25        3S          1.50376
  26        3PX         1.36915
  27        3PY         1.36915
  28        3PZ         0.78638
  29        4S          0.53142
  30        4PX         0.63193
  31        4PY         0.63193
  32        4PZ         0.23192
  33        5XX        -0.02456
  34        5YY        -0.02456
  35        5ZZ         0.02168
  36        5XY         0.00000
  37        5XZ         0.00592
  38        5YZ         0.00592
          Condensed to atoms (all electrons):
               1          2
     1  Cl  16.962784   0.037216
     2  Cl   0.037216  16.962784
 Mulliken charges:
               1
     1  Cl   0.000000
     2  Cl   0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Cl   0.000000
     2  Cl   0.000000
 APT charges:
               1
     1  Cl   0.000000
     2  Cl   0.000000
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  Cl   0.000000
     2  Cl   0.000000
 Electronic spatial extent (au):  <R**2>=            180.8985
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -25.3578   YY=            -25.3578   ZZ=            -22.3782
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.9932   YY=             -0.9932   ZZ=              1.9864
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -27.7037 YYYY=            -27.7037 ZZZZ=           -156.0234 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -9.2346 XXZZ=            -35.4837 YYZZ=            -35.4837
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 7.489751845910D+01 E-N=-2.336790848769D+03  KE= 9.176457615635D+02
 Symmetry AG   KE= 3.690116911832D+02
 Symmetry B1G  KE= 1.708659928023D-34
 Symmetry B2G  KE= 4.631625701158D+01
 Symmetry B3G  KE= 4.631625701158D+01
 Symmetry AU   KE= 2.340897611192D-34
 Symmetry B1U  KE= 3.649882901331D+02
 Symmetry B2U  KE= 4.550663311203D+01
 Symmetry B3U  KE= 4.550663311203D+01
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGU)--O               -101.602986        136.907352
   2 (SGG)--O               -101.602985        136.907294
   3 (SGU)--O                 -9.518297         21.549338
   4 (SGG)--O                 -9.518284         21.549951
   5 (SGU)--O                 -7.285920         20.532008
   6 (SGG)--O                 -7.285920         20.544539
   7 (PIG)--O                 -7.270459         20.556191
   8 (PIG)--O                 -7.270459         20.556191
   9 (PIU)--O                 -7.270435         20.559724
  10 (PIU)--O                 -7.270435         20.559724
  11 (SGG)--O                 -0.933092          2.935128
  12 (SGU)--O                 -0.777480          3.505447
  13 (SGG)--O                 -0.473909          2.568934
  14 (PIU)--O                 -0.406931          2.193592
  15 (PIU)--O                 -0.406931          2.193592
  16 (PIG)--O                 -0.313619          2.601937
  17 (PIG)--O                 -0.313619          2.601937
  18 (SGU)--V                 -0.142108          3.042210
  19 (SGG)--V                  0.317498          2.232083
  20 (SGU)--V                  0.367662          2.675322
  21 (PIU)--V                  0.405525          2.777354
  22 (PIU)--V                  0.405525          2.777354
  23 (SGG)--V                  0.408425          2.079397
  24 (PIG)--V                  0.454964          2.583520
  25 (PIG)--V                  0.454964          2.583520
  26 (SGU)--V                  0.509025          2.275659
  27 (PIU)--V                  0.714192          2.496871
  28 (PIU)--V                  0.714192          2.496871
  29 (SGG)--V                  0.754405          3.132917
  30 (DLTG)--V                 0.817887          2.609314
  31 (DLTG)--V                 0.817889          2.609314
  32 (DLTU)--V                 0.842547          2.640805
  33 (DLTU)--V                 0.842549          2.640805
  34 (PIG)--V                  0.938201          2.784254
  35 (PIG)--V                  0.938201          2.784254
  36 (SGU)--V                  1.256179          3.069061
  37 (SGG)--V                  4.118342         15.014964
  38 (SGU)--V                  4.213706         14.943400
 Total kinetic energy from orbitals= 9.176457615635D+02
  Exact polarizability:  10.702   0.000  10.702   0.000   0.000  33.870
 Approx polarizability:  13.736   0.000  13.736   0.000   0.000  58.386
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 01524069_Cl2opt                                                 

 Storage needed:      4604 in NPA,      5913 in NBO ( 805306340 available)

 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1   Cl    1  S      Cor( 1S)     2.00000    -100.78638
     2   Cl    1  S      Cor( 2S)     1.99994     -10.20122
     3   Cl    1  S      Val( 3S)     1.94197      -0.94103
     4   Cl    1  S      Ryd( 4S)     0.00255       0.46451
     5   Cl    1  S      Ryd( 5S)     0.00000       4.14139
     6   Cl    1  px     Cor( 2p)     2.00000      -7.26960
     7   Cl    1  px     Val( 3p)     1.99683      -0.35951
     8   Cl    1  px     Ryd( 4p)     0.00082       0.44129
     9   Cl    1  py     Cor( 2p)     2.00000      -7.26960
    10   Cl    1  py     Val( 3p)     1.99683      -0.35951
    11   Cl    1  py     Ryd( 4p)     0.00082       0.44129
    12   Cl    1  pz     Cor( 2p)     1.99999      -7.28446
    13   Cl    1  pz     Val( 3p)     1.04414      -0.34204
    14   Cl    1  pz     Ryd( 4p)     0.00328       0.46889
    15   Cl    1  dxy    Ryd( 3d)     0.00000       0.83022
    16   Cl    1  dxz    Ryd( 3d)     0.00235       0.81354
    17   Cl    1  dyz    Ryd( 3d)     0.00235       0.81354
    18   Cl    1  dx2y2  Ryd( 3d)     0.00000       0.83022
    19   Cl    1  dz2    Ryd( 3d)     0.00814       0.88248

    20   Cl    2  S      Cor( 1S)     2.00000    -100.78638
    21   Cl    2  S      Cor( 2S)     1.99994     -10.20122
    22   Cl    2  S      Val( 3S)     1.94197      -0.94103
    23   Cl    2  S      Ryd( 4S)     0.00255       0.46451
    24   Cl    2  S      Ryd( 5S)     0.00000       4.14139
    25   Cl    2  px     Cor( 2p)     2.00000      -7.26960
    26   Cl    2  px     Val( 3p)     1.99683      -0.35951
    27   Cl    2  px     Ryd( 4p)     0.00082       0.44129
    28   Cl    2  py     Cor( 2p)     2.00000      -7.26960
    29   Cl    2  py     Val( 3p)     1.99683      -0.35951
    30   Cl    2  py     Ryd( 4p)     0.00082       0.44129
    31   Cl    2  pz     Cor( 2p)     1.99999      -7.28446
    32   Cl    2  pz     Val( 3p)     1.04414      -0.34204
    33   Cl    2  pz     Ryd( 4p)     0.00328       0.46889
    34   Cl    2  dxy    Ryd( 3d)     0.00000       0.83022
    35   Cl    2  dxz    Ryd( 3d)     0.00235       0.81354
    36   Cl    2  dyz    Ryd( 3d)     0.00235       0.81354
    37   Cl    2  dx2y2  Ryd( 3d)     0.00000       0.83022
    38   Cl    2  dz2    Ryd( 3d)     0.00814       0.88248

 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
     Cl    1    0.00000      9.99992     6.97978    0.02030    17.00000
     Cl    2    0.00000      9.99992     6.97978    0.02030    17.00000
 =======================================================================
   * Total *    0.00000     19.99984    13.95956    0.04060    34.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      19.99984 ( 99.9992% of  20)
   Valence                   13.95956 ( 99.7112% of  14)
   Natural Minimal Basis     33.95940 ( 99.8806% of  34)
   Natural Rydberg Basis      0.04060 (  0.1194% of  34)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
     Cl    1      [core]3S( 1.94)3p( 5.04)3d( 0.01)
     Cl    2      [core]3S( 1.94)3p( 5.04)3d( 0.01)

 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    33.99035   0.00965     10   1   0   6     0      0    0.02
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     19.99984 ( 99.999% of  20)
   Valence Lewis            13.99052 ( 99.932% of  14)
  ==================       ============================
   Total Lewis              33.99035 ( 99.972% of  34)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  34)
   Rydberg non-Lewis         0.00965 (  0.028% of  34)
  ==================       ============================
   Total non-Lewis           0.00965 (  0.028% of  34)
 --------------------------------------------------------

       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1)Cl   1 -Cl   2  
                ( 50.00%)   0.7071*Cl   1 s(  5.89%)p15.83( 93.31%)d 0.14(  0.80%)
                                            0.0000  0.0000 -0.2377  0.0496  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.9643 -0.0569  0.0000
                                            0.0000  0.0000  0.0000 -0.0893
                ( 50.00%)   0.7071*Cl   2 s(  5.89%)p15.83( 93.31%)d 0.14(  0.80%)
                                            0.0000  0.0000 -0.2377  0.0496  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.9643  0.0569  0.0000
                                            0.0000  0.0000  0.0000 -0.0893
     2. (2.00000) CR ( 1)Cl   1           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     3. (1.99994) CR ( 2)Cl   1           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     4. (2.00000) CR ( 3)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     5. (2.00000) CR ( 4)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     6. (1.99999) CR ( 5)Cl   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     7. (2.00000) CR ( 1)Cl   2           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     8. (1.99994) CR ( 2)Cl   2           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     9. (2.00000) CR ( 3)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    10. (2.00000) CR ( 4)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    11. (1.99999) CR ( 5)Cl   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    12. (1.99988) LP ( 1)Cl   1           s( 94.28%)p 0.06(  5.72%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.9710  0.0061  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.2391 -0.0023  0.0000
                                            0.0000  0.0000  0.0000  0.0022
    13. (1.99769) LP ( 2)Cl   1           s(  0.00%)p 1.00( 99.98%)d 0.00(  0.02%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9998  0.0140  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0152  0.0000  0.0000  0.0000
    14. (1.99769) LP ( 3)Cl   1           s(  0.00%)p 1.00( 99.98%)d 0.00(  0.02%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.9998
                                            0.0140  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0152  0.0000  0.0000
    15. (1.99988) LP ( 1)Cl   2           s( 94.28%)p 0.06(  5.72%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.9710  0.0061  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.2391  0.0023  0.0000
                                            0.0000  0.0000  0.0000  0.0022
    16. (1.99769) LP ( 2)Cl   2           s(  0.00%)p 1.00( 99.98%)d 0.00(  0.02%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9998  0.0140  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0152  0.0000  0.0000  0.0000
    17. (1.99769) LP ( 3)Cl   2           s(  0.00%)p 1.00( 99.98%)d 0.00(  0.02%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.9998
                                            0.0140  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0152  0.0000  0.0000
    18. (0.00231) RY*( 1)Cl   1           s(  0.00%)p 1.00( 18.26%)d 4.48( 81.74%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0077  0.4273  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.9041  0.0000  0.0000  0.0000
    19. (0.00231) RY*( 2)Cl   1           s(  0.00%)p 1.00( 18.26%)d 4.48( 81.74%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0077
                                            0.4273  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9041  0.0000  0.0000
    20. (0.00016) RY*( 3)Cl   1           s(  0.82%)p 5.56(  4.56%)d99.99( 94.62%)
                                            0.0000  0.0000  0.0257  0.0767 -0.0409
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0989 -0.1893  0.0000
                                            0.0000  0.0000  0.0000 -0.9727
    21. (0.00003) RY*( 4)Cl   1           s( 32.72%)p 1.93( 63.11%)d 0.13(  4.17%)
    22. (0.00000) RY*( 5)Cl   1           s( 66.50%)p 0.50( 33.29%)d 0.00(  0.22%)
    23. (0.00000) RY*( 6)Cl   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7)Cl   1           s( 99.78%)p 0.00(  0.02%)d 0.00(  0.20%)
    25. (0.00000) RY*( 8)Cl   1           s(  0.00%)p 1.00( 81.76%)d 0.22( 18.24%)
    26. (0.00000) RY*( 9)Cl   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00000) RY*(10)Cl   1           s(  0.00%)p 1.00( 81.76%)d 0.22( 18.24%)
    28. (0.00231) RY*( 1)Cl   2           s(  0.00%)p 1.00( 18.26%)d 4.48( 81.74%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0077 -0.4273  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.9041  0.0000  0.0000  0.0000
    29. (0.00231) RY*( 2)Cl   2           s(  0.00%)p 1.00( 18.26%)d 4.48( 81.74%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0077
                                           -0.4273  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9041  0.0000  0.0000
    30. (0.00016) RY*( 3)Cl   2           s(  0.82%)p 5.56(  4.56%)d99.99( 94.62%)
                                            0.0000  0.0000  0.0257  0.0767 -0.0409
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0989  0.1893  0.0000
                                            0.0000  0.0000  0.0000 -0.9727
    31. (0.00003) RY*( 4)Cl   2           s( 32.72%)p 1.93( 63.11%)d 0.13(  4.17%)
    32. (0.00000) RY*( 5)Cl   2           s( 66.50%)p 0.50( 33.29%)d 0.00(  0.22%)
    33. (0.00000) RY*( 6)Cl   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    34. (0.00000) RY*( 7)Cl   2           s( 99.78%)p 0.00(  0.02%)d 0.00(  0.20%)
    35. (0.00000) RY*( 8)Cl   2           s(  0.00%)p 1.00( 81.76%)d 0.22( 18.24%)
    36. (0.00000) RY*( 9)Cl   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    37. (0.00000) RY*(10)Cl   2           s(  0.00%)p 1.00( 81.76%)d 0.22( 18.24%)
    38. (0.00000) BD*( 1)Cl   1 -Cl   2  
                ( 50.00%)   0.7071*Cl   1 s(  5.89%)p15.83( 93.31%)d 0.14(  0.80%)
                ( 50.00%)  -0.7071*Cl   2 s(  5.89%)p15.83( 93.31%)d 0.14(  0.80%)

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

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

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
    13. LP (   2)Cl   1             --     --     90.0    0.0   --       --     --    --
    14. LP (   3)Cl   1             --     --     90.0   90.0   --       --     --    --
    16. LP (   2)Cl   2             --     --     90.0    0.0   --       --     --    --
    17. LP (   3)Cl   2             --     --     90.0   90.0   --       --     --    --

 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

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

 within unit  1
  13. LP (   2)Cl   1                / 28. RY*(   1)Cl   2                    1.57    1.08    0.037
  14. LP (   3)Cl   1                / 29. RY*(   2)Cl   2                    1.57    1.08    0.037
  16. LP (   2)Cl   2                / 18. RY*(   1)Cl   1                    1.57    1.08    0.037
  17. LP (   3)Cl   2                / 19. RY*(   2)Cl   1                    1.57    1.08    0.037

 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (Cl2)
     1. BD (   1)Cl   1 -Cl   2          2.00000    -0.62980   
     2. CR (   1)Cl   1                  2.00000  -100.78638   
     3. CR (   2)Cl   1                  1.99994   -10.20120   
     4. CR (   3)Cl   1                  2.00000    -7.26960   
     5. CR (   4)Cl   1                  2.00000    -7.26960   
     6. CR (   5)Cl   1                  1.99999    -7.28446   
     7. CR (   1)Cl   2                  2.00000  -100.78638   
     8. CR (   2)Cl   2                  1.99994   -10.20120   
     9. CR (   3)Cl   2                  2.00000    -7.26960   
    10. CR (   4)Cl   2                  2.00000    -7.26960   
    11. CR (   5)Cl   2                  1.99999    -7.28446   
    12. LP (   1)Cl   1                  1.99988    -0.91204   
    13. LP (   2)Cl   1                  1.99769    -0.35987  28(v)
    14. LP (   3)Cl   1                  1.99769    -0.35987  29(v)
    15. LP (   1)Cl   2                  1.99988    -0.91204   
    16. LP (   2)Cl   2                  1.99769    -0.35987  18(v)
    17. LP (   3)Cl   2                  1.99769    -0.35987  19(v)
    18. RY*(   1)Cl   1                  0.00231     0.71783   
    19. RY*(   2)Cl   1                  0.00231     0.71783   
    20. RY*(   3)Cl   1                  0.00016     0.78270   
    21. RY*(   4)Cl   1                  0.00003     0.63774   
    22. RY*(   5)Cl   1                  0.00000     0.38326   
    23. RY*(   6)Cl   1                  0.00000     0.83022   
    24. RY*(   7)Cl   1                  0.00000     4.14356   
    25. RY*(   8)Cl   1                  0.00000     0.53736   
    26. RY*(   9)Cl   1                  0.00000     0.83022   
    27. RY*(  10)Cl   1                  0.00000     0.53736   
    28. RY*(   1)Cl   2                  0.00231     0.71783   
    29. RY*(   2)Cl   2                  0.00231     0.71783   
    30. RY*(   3)Cl   2                  0.00016     0.78270   
    31. RY*(   4)Cl   2                  0.00003     0.63774   
    32. RY*(   5)Cl   2                  0.00000     0.38326   
    33. RY*(   6)Cl   2                  0.00000     0.83022   
    34. RY*(   7)Cl   2                  0.00000     4.14356   
    35. RY*(   8)Cl   2                  0.00000     0.53736   
    36. RY*(   9)Cl   2                  0.00000     0.83022   
    37. RY*(  10)Cl   2                  0.00000     0.53736   
    38. BD*(   1)Cl   1 -Cl   2          0.00000    -0.09229   
       -------------------------------
              Total Lewis   33.99035  ( 99.9716%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00965  (  0.0284%)
       -------------------------------
            Total unit  1   34.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---    0.0060    0.0071    0.0071   11.3173   11.3173  520.1319
 Diagonal vibrational polarizability:
        0.0000000       0.0000000       0.0000000
 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
                     SGG
 Frequencies --    520.1319
 Red. masses --     34.9689
 Frc consts  --      5.5739
 IR Inten    --      0.0000
  Atom  AN      X      Y      Z
     1  17     0.00   0.00   0.71
     2  17     0.00   0.00  -0.71

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 17 and mass  34.96885
 Atom     2 has atomic number 17 and mass  34.96885
 Molecular mass:    69.93771 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00000 260.32281 260.32281
           X            0.00000   0.78416   0.62056
           Y            0.00000  -0.62056   0.78416
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      0.33272
 Rotational constant (GHZ):           6.932705
 Zero-point vibrational energy       3111.1 (Joules/Mol)
                                    0.74357 (Kcal/Mol)
 Warning -- explicit consideration of   1 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    748.35
          (Kelvin)
 
 Zero-point correction=                           0.001185 (Hartree/Particle)
 Thermal correction to Energy=                    0.003755
 Thermal correction to Enthalpy=                  0.004699
 Thermal correction to Gibbs Free Energy=        -0.020664
 Sum of electronic and zero-point Energies=           -920.348694
 Sum of electronic and thermal Energies=              -920.346124
 Sum of electronic and thermal Enthalpies=            -920.345180
 Sum of electronic and thermal Free Energies=         -920.370543
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    2.356              6.173             53.381
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             38.652
 Rotational               0.592              1.987             14.119
 Vibrational              0.875              1.205              0.610
 Vibration     1          0.875              1.205              0.610
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.319615D+10          9.504627         21.885212
 Total V=0       0.112115D+11         10.049664         23.140206
 Vib (Bot)       0.310295D+00         -0.508225         -1.170232
 Vib (Bot)    1  0.310295D+00         -0.508225         -1.170232
 Vib (V=0)       0.108846D+01          0.036812          0.084762
 Vib (V=0)    1  0.108846D+01          0.036812          0.084762
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.229891D+08          7.361522         16.950531
 Rotational      0.448053D+03          2.651330          6.104913
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       17           0.000094163    0.000003817    0.000000000
      2       17          -0.000094163   -0.000003817    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000094163 RMS     0.000054410
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000094241 RMS     0.000094241
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1
           R1           0.17901
 ITU=  0
     Eigenvalues ---    0.17901
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00037227 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.99D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.85861  -0.00009   0.00000  -0.00053  -0.00053   3.85808
         Item               Value     Threshold  Converged?
 Maximum Force            0.000094     0.000450     YES
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.000263     0.001800     YES
 RMS     Displacement     0.000372     0.001200     YES
 Predicted change in Energy=-2.480710D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  2.0419         -DE/DX =   -0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|6-31G(d,p)|Cl2|SY4618|2
 2-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6
 -31G(d,p) Freq||01524069_Cl2opt||0,1|Cl,-2.2137390907,0.2769467616,0.|
 Cl,-0.1735287293,0.3596579984,0.||Version=EM64W-G09RevD.01|State=1-SGG
 |HF=-920.3498788|RMSD=1.442e-010|RMSF=5.441e-005|ZeroPoint=0.0011849|T
 hermal=0.003755|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.
 ,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=33.8319025,0.9376788,10.7405075,0.,0
 .,10.7024935|PG=D*H [C*(Cl1.Cl1)]|NImag=0||0.17871333,0.00724170,0.000
 37833,0.,0.,0.00008475,-0.17871333,-0.00724170,0.,0.17871333,-0.007241
 70,-0.00037833,0.,0.00724170,0.00037833,0.,0.,-0.00008475,0.,0.,0.0000
 8475||-0.00009416,-0.00000382,0.,0.00009416,0.00000382,0.|||@

 MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE 
 Job cpu time:       0 days  0 hours  0 minutes 28.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Fri Feb 22 11:18:41 2019.