mkdir: 0653-358 Cannot create c6h663112p.
c6h663112p: Do not specify an existing file.
No match.
1
                    ****************************************************
                    *                                                  *
                    *      CAMBRIDGE ANALYTIC DERIVATIVES PACKAGE      *
                    *             ISSUE 5.2 DECEMBER 1993             *
                    *                                                  *
                    ****************************************************
 Last step         .00 total used         .00 remaining     99999.00
       CADPAC-DFT
 Version of December 1993

          Maximum free core (MAXQ) =   1000000


 C6H6 SCF CALCULATION. 6311G2P basis

 Point group DNH      Order of principal axis   6
          Basis C6311G   located successfully
          Basis C2D      located successfully
          Basis H6311G   located successfully
          Basis H2P      located successfully

 Geometry, (in atomic units)
 ---------------------------

    Atom     Nuclear               Coordinates
             Charge       X              Y              Z
 ----------------------------------------------------------------
    C1          6.0   -2.28626135     1.31997360      .00000000
    C1          6.0   -2.28626135    -1.31997360      .00000000
    C1          6.0     .00000000    -2.63994721      .00000000
    C1          6.0    2.28626135    -1.31997360      .00000000
    C1          6.0    2.28626135     1.31997360      .00000000
    C1          6.0     .00000000     2.63994721      .00000000
    H1          1.0   -4.06028232     2.34420509      .00000000
    H1          1.0   -4.06028232    -2.34420509      .00000000
    H1          1.0     .00000000    -4.68841018      .00000000
    H1          1.0    4.06028232    -2.34420509      .00000000
    H1          1.0    4.06028232     2.34420509      .00000000
    H1          1.0     .00000000     4.68841018      .00000000
 ----------------------------------------------------------------

 Basis Set
 ---------

 Atom     Shell   Type  Primitive  Exponents      Contraction coefficients

 C1
            31     S        1     4563.240000       .0019666
            31     S        2      682.024000       .0152306
            31     S        3      154.973000       .0761269
            31     S        4       44.455300       .2608010
            31     S        5       13.029000       .6164620
            31     S        6        1.827730       .2210060
            32     L        7       20.964200       .1146600       .0402487
            32     L        8        4.803310       .9199990       .2375940
            32     L        9        1.459330      -.0030307       .8158540
            33     L       10         .483456      1.0000000      1.0000000
            34     L       11         .145585      1.0000000      1.0000000
            35     D       12        1.200000      1.0000000
            36     D       13         .400000      1.0000000

 H1
            62     S       14       33.865000       .0254938
            62     S       15        5.094790       .1903730
            62     S       16        1.158790       .8521610
            63     S       17         .325840      1.0000000
            64     S       18         .102741      1.0000000
            65     P       19        1.500000      1.0000000
            66     P       20         .500000      1.0000000

 BOND LENGTHS IN BOHR (ANGSTROM)
  1--2   2.6399472   1--6   2.6399472   1--7   2.0484630   2--3   2.6399472
       ( 1.3970000)       ( 1.3970000)       ( 1.0840000)       ( 1.3970000)
  2--8   2.0484630   3--4   2.6399472   3--9   2.0484630   4--5   2.6399472
       ( 1.0840000)       ( 1.3970000)       ( 1.0840000)       ( 1.3970000)
  4-10   2.0484630   5--6   2.6399472   5-11   2.0484630   6-12   2.0484630
       ( 1.0840000)       ( 1.3970000)       ( 1.0840000)       ( 1.0840000)

 BOND ANGLES
  1--2--3  120.0000  1--2--8  120.0000  1--6--5  120.0000  1--6-12  120.0000
  2--1--6  120.0000  2--1--7  120.0000  2--3--4  120.0000  2--3--9  120.0000
  3--2--8  120.0000  3--4--5  120.0000  3--4-10  120.0000  4--3--9  120.0000
  4--5--6  120.0000  4--5-11  120.0000  5--4-10  120.0000  5--6-12  120.0000
  6--1--7  120.0000  6--5-11  120.0000



 Time limit =  98999.010
 Restart option (IREST) =    -1

 Number of Basis Functions                   =  204
 Number of Electrons                         =   42
 Charge on molecule                          =    0
 Multiplicity                                =    1
 Number of doubly occupied orbitals          =   21
 Number of singly occupied alpha orbitals    =    0
 Number of singly occupied beta orbitals     =    0
 Number of Atoms                             =   12

 RUN TYPE = ENERGY
 SCF TYPE = CLOSED
 Initial Guess = EXTGUESS
 Last step       24.65 total used       24.72 remaining     98974.29

 One-electron integrals finished
 Last step        6.23 total used       30.95 remaining     98968.06
 CAUTION: basis set is close to linear dependence
 smallest eigenvalue of overlap matrix is   .74E-04
 This may cause convergence problems
 Initial guess with split-valence basis routine

 CLOSED-SHELL SCF CALCULATION
 ----------------------------
 Last step       15.08 total used       46.03 remaining     98952.98
 Nuclear repulsion energy=        203.224347390
 Level shifting suppressed by DIIS
 DIIS method used: DIISE =10000.000000 MINVEC=    1
 No lock option
 Maximum number of iterations =     50
 Convergence on density       =1.0E- 5

 Cycle      Total energy         E Conv.         D Conv.      Shif

 Last step      145.78 total used      191.81 remaining     98807.20
    1     221.892740889    18.668393499     3.982906966      .500
 Last step      192.94 total used      393.61 remaining     98605.40
    2    -153.081430913  -374.974171802   137.135811428      .000
 Last step      191.11 total used      594.32 remaining     98404.69
             Diis used : length of error vector  .438113D+01
    3    -210.430514367   -57.349083454   137.338619105      .000
 Last step      191.06 total used      798.10 remaining     98200.91
             Diis used : length of error vector  .390001D+01
    4    -230.074585937   -19.644071570      .006184634      .000
 Last step      175.63 total used      983.89 remaining     98015.12
             Diis used : length of error vector  .119530D+01
    5    -230.694490145     -.619904208      .003222588      .000
 Last step      174.00 total used     1167.78 remaining     97831.23
             Diis used : length of error vector  .646811D+00
    6    -230.746327118     -.051836972      .008026150      .000
 Last step      175.27 total used     1356.06 remaining     97642.95
             Diis used : length of error vector  .104465D+00
    7    -230.764443268     -.018116150      .004052269      .000
 Last step      171.65 total used     1537.32 remaining     97461.69
             Diis used : length of error vector  .124840D-01
    8    -230.765177561     -.000734293      .000648401      .000
 Last step      168.87 total used     1717.06 remaining     97281.95
             Diis used : length of error vector  .313783D-02
    9    -230.765199047     -.000021486      .000035205      .000
 Last step      163.33 total used     1894.07 remaining     97104.94
             Diis used : length of error vector  .579630D-03
   10    -230.765199725     -.000000678      .000005272      .000
 Last step      150.36 total used     2054.73 remaining     96944.28
             Diis used : length of error vector  .241127D-04
   11    -230.765199743     -.000000019      .000000475      .000
 Density Converged

 Final SCF energy   -230.765199743

 Molecular Orbitals : Only occupied and lowest virtual given
 Eigenvalues

     1       -11.234459389
     2       -11.233892707
     3       -11.233892707
     4       -11.232669325
     5       -11.232669325
     6       -11.232069898
     7        -1.144960464
     8        -1.010507345
     9        -1.010507345
    10         -.820536245
    11         -.820536245
    12         -.705467682
    13         -.641850764
    14         -.615346465
    15         -.584771452
    16         -.584771452
    17         -.497488282
    18         -.492380708
    19         -.492380708
    20         -.332735295
    21         -.332735295
    22          .134458484
    23          .134458484
    24          .149794100
    25          .180312578
    26          .180312578

 Eigenvectors


               -11.234459   -11.233893   -11.233893   -11.232669   -11.232669
                   1            2            3            4            5
   1   C s        .230010     -.323367     -.035720     -.230209     -.230039
   2   C s        .189872     -.266943     -.029487     -.190072     -.189932
   3   C x       -.000010      .000051      .000070      .000131      .000039
   4   C y        .000006     -.000045      .000106      .000031     -.000129
   5   C z        .000000      .000000      .000000      .000000      .000000
   6   C s        .003261     -.004303     -.000475     -.002528     -.002526
   7   C x        .000327     -.000527      .000164      .000063     -.000310
   8   C y       -.000189      .000249      .000412      .000395     -.000252
   9   C z        .000000      .000000      .000000      .000000      .000000
  10   C s        .000589     -.000677     -.000075     -.001340     -.001339
  11   C x       -.000022     -.000191      .000119     -.000395     -.000380
  12   C y        .000013      .000075      .000252      .000211      .000237
  13   C z        .000000      .000000      .000000      .000000      .000000
  14   C xx      -.000437      .000611      .000160      .000546      .000408
  15   C yy      -.000363      .000583     -.000028      .000419      .000556
  16   C zz      -.000692      .000989      .000109      .000698      .000698
  17   C xy       .000074     -.000055      .000055      .000056     -.000036
  18   C xz       .000000      .000000      .000000      .000000      .000000
  19   C yz       .000000      .000000      .000000      .000000      .000000
  20   C xx      -.000558      .000999      .000095      .000926      .000893
  21   C yy      -.000500      .000847      .000109      .000790      .000822
  22   C zz      -.000397      .000584      .000064      .000511      .000510
  23   C xy       .000058     -.000148     -.000027     -.000093     -.000114
  24   C xz       .000000      .000000      .000000      .000000      .000000
  25   C yz       .000000      .000000      .000000      .000000      .000000
  26   C s        .230010     -.130749     -.297904     -.084115      .314386
  27   C s        .189872     -.107934     -.245923     -.069450      .259573
  28   C x       -.000010      .000082      .000027      .000094     -.000099
  29   C y       -.000006     -.000088      .000075     -.000091     -.000096
  30   C z        .000000      .000000      .000000      .000000      .000000
  31   C s        .003261     -.001740     -.003965     -.000924      .003452
  32   C x        .000327     -.000002     -.000552      .000210      .000237
  33   C y        .000189     -.000467     -.000114     -.000468     -.000020
  34   C z        .000000      .000000      .000000      .000000      .000000
  35   C s        .000589     -.000274     -.000623     -.000489      .001829
  36   C x       -.000022      .000057     -.000218     -.000152      .000527
  37   C y       -.000013     -.000262      .000004     -.000064      .000311
  38   C z        .000000      .000000      .000000      .000000      .000000
  39   C xx      -.000437      .000335      .000536      .000268     -.000627
  40   C yy      -.000363      .000148      .000565      .000084     -.000691
  41   C zz      -.000692      .000400      .000911      .000255     -.000953
  42   C xy      -.000074     -.000036      .000069     -.000066     -.000003
  43   C xz       .000000      .000000      .000000      .000000      .000000
  44   C yz       .000000      .000000      .000000      .000000      .000000
  45   C xx      -.000558      .000389      .000925      .000354     -.001236
  46   C yy      -.000500      .000357      .000775      .000272     -.001107
  47   C zz      -.000397      .000236      .000538      .000187     -.000698
  48   C xy      -.000058      .000070      .000133      .000023     -.000145
  49   C xz       .000000      .000000      .000000      .000000      .000000
  50   C yz       .000000      .000000      .000000      .000000      .000000
  51   C s        .230010      .192618     -.262184      .314324     -.084347
  52   C s        .189872      .159008     -.216435      .259522     -.069641
  53   C x        .000000      .000103      .000076     -.000034     -.000126
  54   C y       -.000011     -.000040      .000054     -.000134      .000036
  55   C z        .000000      .000000      .000000      .000000      .000000
  56   C s        .003261      .002563     -.003489      .003452     -.000926
  57   C x        .000000      .000355      .000261     -.000137     -.000510
  58   C y        .000378      .000346     -.000471      .000195     -.000052
  59   C z        .000000      .000000      .000000      .000000      .000000
  60   C s        .000589      .000403     -.000549      .001829     -.000491
  61   C x        .000000      .000225      .000165      .000006      .000021
  62   C y       -.000026      .000121     -.000164      .000611     -.000164
  63   C z        .000000      .000000      .000000      .000000      .000000
  64   C xx      -.000326     -.000327      .000445     -.000672      .000180
  65   C yy      -.000474     -.000385      .000523     -.000645      .000173
  66   C zz      -.000692     -.000589      .000802     -.000953      .000256
  67   C xy       .000000      .000099      .000072     -.000034     -.000125
  68   C xz       .000000      .000000      .000000      .000000      .000000
  69   C yz       .000000      .000000      .000000      .000000      .000000
  70   C xx      -.000471     -.000461      .000627     -.001030      .000276
  71   C yy      -.000586     -.000639      .000869     -.001312      .000352
  72   C zz      -.000397     -.000348      .000473     -.000697      .000187
  73   C xy       .000000     -.000017     -.000012     -.000008     -.000029
  74   C xz       .000000      .000000      .000000      .000000      .000000
  75   C yz       .000000      .000000      .000000      .000000      .000000
  76   C s        .230010      .323367      .035720     -.230209     -.230039
  77   C s        .189872      .266943      .029487     -.190072     -.189932
  78   C x        .000010      .000051      .000070     -.000131     -.000039
  79   C y       -.000006     -.000045      .000106     -.000031      .000129
  80   C z        .000000      .000000      .000000      .000000      .000000
  81   C s        .003261      .004303      .000475     -.002528     -.002526
  82   C x       -.000327     -.000527      .000164     -.000063      .000310
  83   C y        .000189      .000249      .000412     -.000395      .000252
  84   C z        .000000      .000000      .000000      .000000      .000000
  85   C s        .000589      .000677      .000075     -.001340     -.001339
  86   C x        .000022     -.000191      .000119      .000395      .000380
  87   C y       -.000013      .000075      .000252     -.000211     -.000237
  88   C z        .000000      .000000      .000000      .000000      .000000
  89   C xx      -.000437     -.000611     -.000160      .000546      .000408
  90   C yy      -.000363     -.000583      .000028      .000419      .000556
  91   C zz      -.000692     -.000989     -.000109      .000698      .000698
  92   C xy       .000074      .000055     -.000055      .000056     -.000036
  93   C xz       .000000      .000000      .000000      .000000      .000000
  94   C yz       .000000      .000000      .000000      .000000      .000000
  95   C xx      -.000558     -.000999     -.000095      .000926      .000893
  96   C yy      -.000500     -.000847     -.000109      .000790      .000822
  97   C zz      -.000397     -.000584     -.000064      .000511      .000510
  98   C xy       .000058      .000148      .000027     -.000093     -.000114
  99   C xz       .000000      .000000      .000000      .000000      .000000
 100   C yz       .000000      .000000      .000000      .000000      .000000
 101   C s        .230010      .130749      .297904     -.084115      .314386
 102   C s        .189872      .107934      .245923     -.069450      .259573
 103   C x        .000010      .000082      .000027     -.000094      .000099
 104   C y        .000006     -.000088      .000075      .000091      .000096
 105   C z        .000000      .000000      .000000      .000000      .000000
 106   C s        .003261      .001740      .003965     -.000924      .003452
 107   C x       -.000327     -.000002     -.000552     -.000210     -.000237
 108   C y       -.000189     -.000467     -.000114      .000468      .000020
 109   C z        .000000      .000000      .000000      .000000      .000000
 110   C s        .000589      .000274      .000623     -.000489      .001829
 111   C x        .000022      .000057     -.000218      .000152     -.000527
 112   C y        .000013     -.000262      .000004      .000064     -.000311
 113   C z        .000000      .000000      .000000      .000000      .000000
 114   C xx      -.000437     -.000335     -.000536      .000268     -.000627
 115   C yy      -.000363     -.000148     -.000565      .000084     -.000691
 116   C zz      -.000692     -.000400     -.000911      .000255     -.000953
 117   C xy      -.000074      .000036     -.000069     -.000066     -.000003
 118   C xz       .000000      .000000      .000000      .000000      .000000
 119   C yz       .000000      .000000      .000000      .000000      .000000
 120   C xx      -.000558     -.000389     -.000925      .000354     -.001236
 121   C yy      -.000500     -.000357     -.000775      .000272     -.001107
 122   C zz      -.000397     -.000236     -.000538      .000187     -.000698
 123   C xy      -.000058     -.000070     -.000133      .000023     -.000145
 124   C xz       .000000      .000000      .000000      .000000      .000000
 125   C yz       .000000      .000000      .000000      .000000      .000000
 126   C s        .230010     -.192618      .262184      .314324     -.084347
 127   C s        .189872     -.159008      .216435      .259522     -.069641
 128   C x        .000000      .000103      .000076      .000034      .000126
 129   C y        .000011     -.000040      .000054      .000134     -.000036
 130   C z        .000000      .000000      .000000      .000000      .000000
 131   C s        .003261     -.002563      .003489      .003452     -.000926
 132   C x        .000000      .000355      .000261      .000137      .000510
 133   C y       -.000378      .000346     -.000471     -.000195      .000052
 134   C z        .000000      .000000      .000000      .000000      .000000
 135   C s        .000589     -.000403      .000549      .001829     -.000491
 136   C x        .000000      .000225      .000165     -.000006     -.000021
 137   C y        .000026      .000121     -.000164     -.000611      .000164
 138   C z        .000000      .000000      .000000      .000000      .000000
 139   C xx      -.000326      .000327     -.000445     -.000672      .000180
 140   C yy      -.000474      .000385     -.000523     -.000645      .000173
 141   C zz      -.000692      .000589     -.000802     -.000953      .000256
 142   C xy       .000000     -.000099     -.000072     -.000034     -.000125
 143   C xz       .000000      .000000      .000000      .000000      .000000
 144   C yz       .000000      .000000      .000000      .000000      .000000
 145   C xx      -.000471      .000461     -.000627     -.001030      .000276
 146   C yy      -.000586      .000639     -.000869     -.001312      .000352
 147   C zz      -.000397      .000348     -.000473     -.000697      .000187
 148   C xy       .000000      .000017      .000012     -.000008     -.000029
 149   C xz       .000000      .000000      .000000      .000000      .000000
 150   C yz       .000000      .000000      .000000      .000000      .000000
 151   H s        .000157     -.000214     -.000024     -.000151     -.000150
 152   H s        .000339     -.000866     -.000096     -.000768     -.000767
 153   H s       -.000136      .000156      .000017      .000085      .000085
 154   H x        .000050     -.000059     -.000004     -.000034     -.000030
 155   H y       -.000029      .000033      .000008      .000015      .000022
 156   H z        .000000      .000000      .000000      .000000      .000000
 157   H x        .000106     -.000278     -.000061     -.000251     -.000237
 158   H y       -.000061      .000168     -.000034      .000129      .000153
 159   H z        .000000      .000000      .000000      .000000      .000000
 160   H s        .000157     -.000086     -.000197     -.000055      .000206
 161   H s        .000339     -.000350     -.000797     -.000281      .001048
 162   H s       -.000136      .000063      .000144      .000031     -.000117
 163   H x        .000050     -.000022     -.000055     -.000014      .000043
 164   H y        .000029     -.000017     -.000030     -.000003      .000026
 165   H z        .000000      .000000      .000000      .000000      .000000
 166   H x        .000106     -.000141     -.000247     -.000099      .000331
 167   H y        .000061     -.000018     -.000170     -.000035      .000197
 168   H z        .000000      .000000      .000000      .000000      .000000
 169   H s        .000157      .000127     -.000173      .000206     -.000055
 170   H s        .000339      .000516     -.000702      .001048     -.000281
 171   H s       -.000136     -.000093      .000127     -.000117      .000031
 172   H x        .000000      .000004      .000003      .000001      .000005
 173   H y        .000058      .000040     -.000055      .000051     -.000014
 174   H z        .000000      .000000      .000000      .000000      .000000
 175   H x        .000000     -.000048     -.000036      .000005      .000019
 176   H y        .000122      .000193     -.000263      .000385     -.000103
 177   H z        .000000      .000000      .000000      .000000      .000000
 178   H s        .000157      .000214      .000024     -.000151     -.000150
 179   H s        .000339      .000866      .000096     -.000768     -.000767
 180   H s       -.000136     -.000156     -.000017      .000085      .000085
 181   H x       -.000050     -.000059     -.000004      .000034      .000030
 182   H y        .000029      .000033      .000008     -.000015     -.000022
 183   H z        .000000      .000000      .000000      .000000      .000000
 184   H x       -.000106     -.000278     -.000061      .000251      .000237
 185   H y        .000061      .000168     -.000034     -.000129     -.000153
 186   H z        .000000      .000000      .000000      .000000      .000000
 187   H s        .000157      .000086      .000197     -.000055      .000206
 188   H s        .000339      .000350      .000797     -.000281      .001048
 189   H s       -.000136     -.000063     -.000144      .000031     -.000117
 190   H x       -.000050     -.000022     -.000055      .000014     -.000043
 191   H y       -.000029     -.000017     -.000030      .000003     -.000026
 192   H z        .000000      .000000      .000000      .000000      .000000
 193   H x       -.000106     -.000141     -.000247      .000099     -.000331
 194   H y       -.000061     -.000018     -.000170      .000035     -.000197
 195   H z        .000000      .000000      .000000      .000000      .000000
 196   H s        .000157     -.000127      .000173      .000206     -.000055
 197   H s        .000339     -.000516      .000702      .001048     -.000281
 198   H s       -.000136      .000093     -.000127     -.000117      .000031
 199   H x        .000000      .000004      .000003     -.000001     -.000005
 200   H y       -.000058      .000040     -.000055     -.000051      .000014
 201   H z        .000000      .000000      .000000      .000000      .000000
 202   H x        .000000     -.000048     -.000036     -.000005     -.000019
 203   H y       -.000122      .000193     -.000263     -.000385      .000103
 204   H z        .000000      .000000      .000000      .000000      .000000


               -11.232070    -1.144960    -1.010507    -1.010507     -.820536
                   6            7            8            9           10
   1   C s       -.230163     -.049638      .060762     -.032490      .026816
   2   C s       -.190056     -.077902      .096231     -.051455      .042957
   3   C x        .000104      .023179      .002362      .026972      .051172
   4   C y       -.000060     -.013382      .025750      .035136      .061204
   5   C z        .000000      .000000      .000000      .000000      .000000
   6   C s       -.001869      .202361     -.245300      .131163     -.110209
   7   C x        .000040      .036169      .001099      .045340      .078040
   8   C y       -.000023     -.020882      .043469      .056305      .097052
   9   C z        .000000      .000000      .000000      .000000      .000000
  10   C s       -.005186      .075885     -.110929      .059315     -.078999
  11   C x       -.001893      .005448     -.001596      .017910      .019652
  12   C y        .001093     -.003145      .017300      .020292      .034364
  13   C z        .000000      .000000      .000000      .000000      .000000
  14   C xx       .000485      .006001     -.004502      .008729      .002223
  15   C yy       .000520      .008504     -.012285      .000247     -.009261
  16   C zz       .000679     -.002882      .002872     -.001536      .000916
  17   C xy       .000034      .002503     -.000773      .004628      .004642
  18   C xz       .000000      .000000      .000000      .000000      .000000
  19   C yz       .000000      .000000      .000000      .000000      .000000
  20   C xx       .001228      .008872     -.000552      .007755      .003161
  21   C yy       .001035      .008486     -.010444     -.001875     -.005071
  22   C zz       .000677      .002060     -.001385      .000740     -.000333
  23   C xy      -.000193     -.000386     -.001620      .005839      .000689
  24   C xz       .000000      .000000      .000000      .000000      .000000
  25   C yz       .000000      .000000      .000000      .000000      .000000
  26   C s        .230163     -.049638      .058518      .036377      .027172
  27   C s        .190056     -.077902      .092677      .057611      .043527
  28   C x       -.000104      .023179      .004113     -.026761      .051157
  29   C y       -.000060      .013382     -.027983      .033385     -.060814
  30   C z        .000000      .000000      .000000      .000000      .000000
  31   C s        .001869      .202361     -.236241     -.146854     -.111672
  32   C x       -.000040      .036169      .004048     -.045172      .077989
  33   C y       -.000023      .020882     -.047043      .053356     -.096458
  34   C z        .000000      .000000      .000000      .000000      .000000
  35   C s        .005186      .075885     -.106833     -.066410     -.080048
  36   C x        .001893      .005448     -.000426     -.017976      .019564
  37   C y        .001093      .003145     -.018585      .019123     -.034215
  38   C z        .000000      .000000      .000000      .000000      .000000
  39   C xx      -.000485      .006001     -.003924     -.009004      .002145
  40   C yy      -.000520      .008504     -.012243     -.001046     -.009277
  41   C zz      -.000679     -.002882      .002766      .001719      .000928
  42   C xy       .000034     -.002503      .000470      .004668     -.004632
  43   C xz       .000000      .000000      .000000      .000000      .000000
  44   C yz       .000000      .000000      .000000      .000000      .000000
  45   C xx      -.001228      .008872     -.000046     -.007774      .003144
  46   C yy      -.001035      .008486     -.010544      .001191     -.005080
  47   C zz      -.000677      .002060     -.001334     -.000829     -.000337
  48   C xy      -.000193      .000386      .001236      .005932     -.000659
  49   C xz       .000000      .000000      .000000      .000000      .000000
  50   C yz       .000000      .000000      .000000      .000000      .000000
  51   C s       -.230163     -.049638     -.002244      .068867     -.053989
  52   C s       -.190056     -.077902     -.003554      .109066     -.086484
  53   C x        .000000      .000000      .049772      .001622      .000345
  54   C y        .000120      .026765      .000400     -.012274     -.027611
  55   C z        .000000      .000000      .000000      .000000      .000000
  56   C s       -.001869      .202361      .009059     -.278017      .221881
  57   C x        .000000      .000000      .080959      .002638      .000540
  58   C y        .000046      .041764      .000768     -.023555     -.038370
  59   C z        .000000      .000000      .000000      .000000      .000000
  60   C s       -.005186      .075885      .004097     -.125725      .159048
  61   C x        .000000      .000000      .030067      .000980      .000174
  62   C y       -.002186      .006291      .000370     -.011370      .000327
  63   C z        .000000      .000000      .000000      .000000      .000000
  64   C xx       .000537      .009756      .000403     -.012375      .005856
  65   C yy       .000468      .004750      .000217     -.006651      .008314
  66   C zz       .000679     -.002882     -.000106      .003255     -.001845
  67   C xy       .000000      .000000      .007430      .000242      .000035
  68   C xz       .000000      .000000      .000000      .000000      .000000
  69   C yz       .000000      .000000      .000000      .000000      .000000
  70   C xx       .000939      .008293      .000339     -.010411      .005026
  71   C yy       .001324      .009064      .000067     -.002052     -.001180
  72   C zz       .000677      .002060      .000051     -.001569      .000670
  73   C xy       .000000      .000000      .008766      .000286      .000020
  74   C xz       .000000      .000000      .000000      .000000      .000000
  75   C yz       .000000      .000000      .000000      .000000      .000000
  76   C s        .230163     -.049638     -.060762      .032490      .026816
  77   C s        .190056     -.077902     -.096231      .051455      .042957
  78   C x        .000104     -.023179      .002362      .026972     -.051172
  79   C y       -.000060      .013382      .025750      .035136     -.061204
  80   C z        .000000      .000000      .000000      .000000      .000000
  81   C s        .001869      .202361      .245300     -.131163     -.110209
  82   C x        .000040     -.036169      .001099      .045340     -.078040
  83   C y       -.000023      .020882      .043469      .056305     -.097052
  84   C z        .000000      .000000      .000000      .000000      .000000
  85   C s        .005186      .075885      .110929     -.059315     -.078999
  86   C x       -.001893     -.005448     -.001596      .017910     -.019652
  87   C y        .001093      .003145      .017300      .020292     -.034364
  88   C z        .000000      .000000      .000000      .000000      .000000
  89   C xx      -.000485      .006001      .004502     -.008729      .002223
  90   C yy      -.000520      .008504      .012285     -.000247     -.009261
  91   C zz      -.000679     -.002882     -.002872      .001536      .000916
  92   C xy      -.000034      .002503      .000773     -.004628      .004642
  93   C xz       .000000      .000000      .000000      .000000      .000000
  94   C yz       .000000      .000000      .000000      .000000      .000000
  95   C xx      -.001228      .008872      .000552     -.007755      .003161
  96   C yy      -.001035      .008486      .010444      .001875     -.005071
  97   C zz      -.000677      .002060      .001385     -.000740     -.000333
  98   C xy       .000193     -.000386      .001620     -.005839      .000689
  99   C xz       .000000      .000000      .000000      .000000      .000000
 100   C yz       .000000      .000000      .000000      .000000      .000000
 101   C s       -.230163     -.049638     -.058518     -.036377      .027172
 102   C s       -.190056     -.077902     -.092677     -.057611      .043527
 103   C x       -.000104     -.023179      .004113     -.026761     -.051157
 104   C y       -.000060     -.013382     -.027983      .033385      .060814
 105   C z        .000000      .000000      .000000      .000000      .000000
 106   C s       -.001869      .202361      .236241      .146854     -.111672
 107   C x       -.000040     -.036169      .004048     -.045172     -.077989
 108   C y       -.000023     -.020882     -.047043      .053356      .096458
 109   C z        .000000      .000000      .000000      .000000      .000000
 110   C s       -.005186      .075885      .106833      .066410     -.080048
 111   C x        .001893     -.005448     -.000426     -.017976     -.019564
 112   C y        .001093     -.003145     -.018585      .019123      .034215
 113   C z        .000000      .000000      .000000      .000000      .000000
 114   C xx       .000485      .006001      .003924      .009004      .002145
 115   C yy       .000520      .008504      .012243      .001046     -.009277
 116   C zz       .000679     -.002882     -.002766     -.001719      .000928
 117   C xy      -.000034     -.002503     -.000470     -.004668     -.004632
 118   C xz       .000000      .000000      .000000      .000000      .000000
 119   C yz       .000000      .000000      .000000      .000000      .000000
 120   C xx       .001228      .008872      .000046      .007774      .003144
 121   C yy       .001035      .008486      .010544     -.001191     -.005080
 122   C zz       .000677      .002060      .001334      .000829     -.000337
 123   C xy       .000193      .000386     -.001236     -.005932     -.000659
 124   C xz       .000000      .000000      .000000      .000000      .000000
 125   C yz       .000000      .000000      .000000      .000000      .000000
 126   C s        .230163     -.049638      .002244     -.068867     -.053989
 127   C s        .190056     -.077902      .003554     -.109066     -.086484
 128   C x        .000000      .000000      .049772      .001622     -.000345
 129   C y        .000120     -.026765      .000400     -.012274      .027611
 130   C z        .000000      .000000      .000000      .000000      .000000
 131   C s        .001869      .202361     -.009059      .278017      .221881
 132   C x        .000000      .000000      .080959      .002638     -.000540
 133   C y        .000046     -.041764      .000768     -.023555      .038370
 134   C z        .000000      .000000      .000000      .000000      .000000
 135   C s        .005186      .075885     -.004097      .125725      .159048
 136   C x        .000000      .000000      .030067      .000980     -.000174
 137   C y       -.002186     -.006291      .000370     -.011370     -.000327
 138   C z        .000000      .000000      .000000      .000000      .000000
 139   C xx      -.000537      .009756     -.000403      .012375      .005856
 140   C yy      -.000468      .004750     -.000217      .006651      .008314
 141   C zz      -.000679     -.002882      .000106     -.003255     -.001845
 142   C xy       .000000      .000000     -.007430     -.000242      .000035
 143   C xz       .000000      .000000      .000000      .000000      .000000
 144   C yz       .000000      .000000      .000000      .000000      .000000
 145   C xx      -.000939      .008293     -.000339      .010411      .005026
 146   C yy      -.001324      .009064     -.000067      .002052     -.001180
 147   C zz      -.000677      .002060     -.000051      .001569      .000670
 148   C xy       .000000      .000000     -.008766     -.000286      .000020
 149   C xz       .000000      .000000      .000000      .000000      .000000
 150   C yz       .000000      .000000      .000000      .000000      .000000
 151   H s       -.000144      .021880     -.041532      .022208     -.034288
 152   H s       -.001151      .022475     -.061279      .032766     -.054845
 153   H s       -.000109     -.000374     -.003199      .001711     -.007729
 154   H x       -.000029      .002095     -.003291      .002211     -.001913
 155   H y        .000017     -.001210      .002333     -.000466      .002580
 156   H z        .000000      .000000      .000000      .000000      .000000
 157   H x       -.000312      .001986     -.007581      .004525     -.004634
 158   H y        .000180     -.001147      .004830     -.001766      .004623
 159   H z        .000000      .000000      .000000      .000000      .000000
 160   H s        .000144      .021880     -.039999     -.024864     -.034743
 161   H s        .001151      .022475     -.059016     -.036686     -.055574
 162   H s        .000109     -.000374     -.003081     -.001915     -.007832
 163   H x        .000029      .002095     -.003140     -.002421     -.001950
 164   H y        .000017      .001210     -.002298     -.000617     -.002595
 165   H z        .000000      .000000      .000000      .000000      .000000
 166   H x        .000312      .001986     -.007270     -.005009     -.004711
 167   H y        .000180      .001147     -.004704     -.002076     -.004658
 168   H z        .000000      .000000      .000000      .000000      .000000
 169   H s       -.000144      .021880      .001534     -.047072      .069030
 170   H s       -.001151      .022475      .002263     -.069453      .110419
 171   H s       -.000109     -.000374      .000118     -.003626      .015561
 172   H x        .000000      .000000      .000796      .000026      .000006
 173   H y       -.000034      .002419      .000148     -.004553      .005933
 174   H z        .000000      .000000      .000000      .000000      .000000
 175   H x        .000000      .000000      .000831      .000027      .000007
 176   H y       -.000360      .002293      .000332     -.010178      .012734
 177   H z        .000000      .000000      .000000      .000000      .000000
 178   H s        .000144      .021880      .041532     -.022208     -.034288
 179   H s        .001151      .022475      .061279     -.032766     -.054845
 180   H s        .000109     -.000374      .003199     -.001711     -.007729
 181   H x       -.000029     -.002095     -.003291      .002211      .001913
 182   H y        .000017      .001210      .002333     -.000466     -.002580
 183   H z        .000000      .000000      .000000      .000000      .000000
 184   H x       -.000312     -.001986     -.007581      .004525      .004634
 185   H y        .000180      .001147      .004830     -.001766     -.004623
 186   H z        .000000      .000000      .000000      .000000      .000000
 187   H s       -.000144      .021880      .039999      .024864     -.034743
 188   H s       -.001151      .022475      .059016      .036686     -.055574
 189   H s       -.000109     -.000374      .003081      .001915     -.007832
 190   H x        .000029     -.002095     -.003140     -.002421      .001950
 191   H y        .000017     -.001210     -.002298     -.000617      .002595
 192   H z        .000000      .000000      .000000      .000000      .000000
 193   H x        .000312     -.001986     -.007270     -.005009      .004711
 194   H y        .000180     -.001147     -.004704     -.002076      .004658
 195   H z        .000000      .000000      .000000      .000000      .000000
 196   H s        .000144      .021880     -.001534      .047072      .069030
 197   H s        .001151      .022475     -.002263      .069453      .110419
 198   H s        .000109     -.000374     -.000118      .003626      .015561
 199   H x        .000000      .000000      .000796      .000026     -.000006
 200   H y       -.000034     -.002419      .000148     -.004553     -.005933
 201   H z        .000000      .000000      .000000      .000000      .000000
 202   H x        .000000      .000000      .000831      .000027     -.000007
 203   H y       -.000360     -.002293      .000332     -.010178     -.012734
 204   H z        .000000      .000000      .000000      .000000      .000000


                 -.820536     -.705468     -.641851     -.615346     -.584771
                  11           12           13           14           15
   1   C s       -.046858     -.004079      .030375      .000000     -.008115
   2   C s       -.075062     -.006806      .049342      .000000     -.012840
   3   C x        .001734     -.074624      .049701     -.061006      .069863
   4   C y        .050933      .043084     -.028695     -.105665     -.070034
   5   C z        .000000      .000000      .000000      .000000      .000000
   6   C s        .192577      .008505     -.116897      .000000      .038553
   7   C x        .006375     -.109990      .075785     -.096213      .107268
   8   C y        .077646      .063503     -.043755     -.166646     -.110867
   9   C z        .000000      .000000      .000000      .000000      .000000
  10   C s        .138042      .030571     -.192226      .000000      .012495
  11   C x        .011573     -.046639      .010511     -.041642      .061187
  12   C y        .019477      .026927     -.006068     -.072126     -.057821
  13   C z        .000000      .000000      .000000      .000000      .000000
  14   C xx       .010143      .001461     -.007112     -.007763     -.006089
  15   C yy       .002155     -.001213      .000361      .007763      .009430
  16   C zz      -.001601     -.000172      .000418      .000000      .000299
  17   C xy       .001240     -.002675      .007473     -.005175      .002905
  18   C xz       .000000      .000000      .000000      .000000      .000000
  19   C yz       .000000      .000000      .000000      .000000      .000000
  20   C xx       .002237     -.007571     -.000799     -.000198     -.006291
  21   C yy       .001101     -.000359      .009459      .000198      .005957
  22   C zz       .000581     -.001716      .002811      .000000      .002688
  23   C xy       .003970      .007213      .010258     -.000132     -.002047
  24   C xz       .000000      .000000      .000000      .000000      .000000
  25   C yz       .000000      .000000      .000000      .000000      .000000
  26   C s        .046653     -.004079     -.030375      .000000     -.010534
  27   C s        .074732     -.006806     -.049342      .000000     -.016668
  28   C x       -.002124     -.074624     -.049701     -.061006      .101726
  29   C y        .051397     -.043084     -.028695      .105665      .071792
  30   C z        .000000      .000000      .000000      .000000      .000000
  31   C s       -.191732      .008505      .116897      .000000      .050045
  32   C x       -.006969     -.109990     -.075785     -.096213      .157431
  33   C y        .078383     -.063503     -.043755      .166646      .112412
  34   C z        .000000      .000000      .000000      .000000      .000000
  35   C s       -.137436      .030571      .192226      .000000      .016219
  36   C x       -.011723     -.046639     -.010511     -.041642      .087786
  37   C y        .019739     -.026927     -.006068      .072126      .060575
  38   C z        .000000      .000000      .000000      .000000      .000000
  39   C xx      -.010160      .001461      .007112     -.007763     -.003844
  40   C yy      -.002085     -.001213     -.000361      .007763      .008180
  41   C zz       .001594     -.000172     -.000418      .000000      .000389
  42   C xy       .001276      .002675      .007473      .005175     -.006477
  43   C xz       .000000      .000000      .000000      .000000      .000000
  44   C yz       .000000      .000000      .000000      .000000      .000000
  45   C xx      -.002261     -.007571      .000799     -.000198     -.003565
  46   C yy      -.001063     -.000359     -.009459      .000198      .003131
  47   C zz      -.000579     -.001716     -.002811      .000000      .003489
  48   C xy       .003975     -.007213      .010258      .000132     -.000410
  49   C xz       .000000      .000000      .000000      .000000      .000000
  50   C yz       .000000      .000000      .000000      .000000      .000000
  51   C s        .000206     -.004079      .030375      .000000     -.002419
  52   C s        .000329     -.006806      .049342      .000000     -.003827
  53   C x        .090549      .000000      .000000      .122011     -.037030
  54   C y        .000105     -.086168      .057390      .000000      .028473
  55   C z        .000000      .000000      .000000      .000000      .000000
  56   C s       -.000845      .008505     -.116897      .000000      .011492
  57   C x        .141797      .000000      .000000      .192426     -.061015
  58   C y        .000146     -.127005      .087509      .000000      .044215
  59   C z        .000000      .000000      .000000      .000000      .000000
  60   C s       -.000606      .030571     -.192226      .000000      .003724
  61   C x        .045610      .000000      .000000      .083284     -.028048
  62   C y       -.000001     -.053854      .012137      .000000      .024413
  63   C z        .000000      .000000      .000000      .000000      .000000
  64   C xx      -.000022     -.002551      .004098      .000000      .002304
  65   C yy      -.000032      .002799     -.010848      .000000     -.001308
  66   C zz       .000007     -.000172      .000418      .000000      .000089
  67   C xy       .009289      .000000      .000000      .010351     -.009081
  68   C xz       .000000      .000000      .000000      .000000      .000000
  69   C yz       .000000      .000000      .000000      .000000      .000000
  70   C xx      -.000019      .003248      .014588      .000000      .000405
  71   C yy       .000004     -.011178     -.005928      .000000     -.000505
  72   C zz      -.000003     -.001716      .002811      .000000      .000801
  73   C xy       .005139      .000000      .000000      .000264     -.010290
  74   C xz       .000000      .000000      .000000      .000000      .000000
  75   C yz       .000000      .000000      .000000      .000000      .000000
  76   C s       -.046858     -.004079     -.030375      .000000      .008115
  77   C s       -.075062     -.006806     -.049342      .000000      .012840
  78   C x       -.001734      .074624      .049701     -.061006      .069863
  79   C y       -.050933     -.043084     -.028695     -.105665     -.070034
  80   C z        .000000      .000000      .000000      .000000      .000000
  81   C s        .192577      .008505      .116897      .000000     -.038553
  82   C x       -.006375      .109990      .075785     -.096213      .107268
  83   C y       -.077646     -.063503     -.043755     -.166646     -.110867
  84   C z        .000000      .000000      .000000      .000000      .000000
  85   C s        .138042      .030571      .192226      .000000     -.012495
  86   C x       -.011573      .046639      .010511     -.041642      .061187
  87   C y       -.019477     -.026927     -.006068     -.072126     -.057821
  88   C z        .000000      .000000      .000000      .000000      .000000
  89   C xx       .010143      .001461      .007112      .007763      .006089
  90   C yy       .002155     -.001213     -.000361     -.007763     -.009430
  91   C zz      -.001601     -.000172     -.000418      .000000     -.000299
  92   C xy       .001240     -.002675     -.007473      .005175     -.002905
  93   C xz       .000000      .000000      .000000      .000000      .000000
  94   C yz       .000000      .000000      .000000      .000000      .000000
  95   C xx       .002237     -.007571      .000799      .000198      .006291
  96   C yy       .001101     -.000359     -.009459     -.000198     -.005957
  97   C zz       .000581     -.001716     -.002811      .000000     -.002688
  98   C xy       .003970      .007213     -.010258      .000132      .002047
  99   C xz       .000000      .000000      .000000      .000000      .000000
 100   C yz       .000000      .000000      .000000      .000000      .000000
 101   C s        .046653     -.004079      .030375      .000000      .010534
 102   C s        .074732     -.006806      .049342      .000000      .016668
 103   C x        .002124      .074624     -.049701     -.061006      .101726
 104   C y       -.051397      .043084     -.028695      .105665      .071792
 105   C z        .000000      .000000      .000000      .000000      .000000
 106   C s       -.191732      .008505     -.116897      .000000     -.050045
 107   C x        .006969      .109990     -.075785     -.096213      .157431
 108   C y       -.078383      .063503     -.043755      .166646      .112412
 109   C z        .000000      .000000      .000000      .000000      .000000
 110   C s       -.137436      .030571     -.192226      .000000     -.016219
 111   C x        .011723      .046639     -.010511     -.041642      .087786
 112   C y       -.019739      .026927     -.006068      .072126      .060575
 113   C z        .000000      .000000      .000000      .000000      .000000
 114   C xx      -.010160      .001461     -.007112      .007763      .003844
 115   C yy      -.002085     -.001213      .000361     -.007763     -.008180
 116   C zz       .001594     -.000172      .000418      .000000     -.000389
 117   C xy       .001276      .002675     -.007473     -.005175      .006477
 118   C xz       .000000      .000000      .000000      .000000      .000000
 119   C yz       .000000      .000000      .000000      .000000      .000000
 120   C xx      -.002261     -.007571     -.000799      .000198      .003565
 121   C yy      -.001063     -.000359      .009459     -.000198     -.003131
 122   C zz      -.000579     -.001716      .002811      .000000     -.003489
 123   C xy       .003975     -.007213     -.010258     -.000132      .000410
 124   C xz       .000000      .000000      .000000      .000000      .000000
 125   C yz       .000000      .000000      .000000      .000000      .000000
 126   C s        .000206     -.004079     -.030375      .000000      .002419
 127   C s        .000329     -.006806     -.049342      .000000      .003827
 128   C x       -.090549      .000000      .000000      .122011     -.037030
 129   C y       -.000105      .086168      .057390      .000000      .028473
 130   C z        .000000      .000000      .000000      .000000      .000000
 131   C s       -.000845      .008505      .116897      .000000     -.011492
 132   C x       -.141797      .000000      .000000      .192426     -.061015
 133   C y       -.000146      .127005      .087509      .000000      .044215
 134   C z        .000000      .000000      .000000      .000000      .000000
 135   C s       -.000606      .030571      .192226      .000000     -.003724
 136   C x       -.045610      .000000      .000000      .083284     -.028048
 137   C y        .000001      .053854      .012137      .000000      .024413
 138   C z        .000000      .000000      .000000      .000000      .000000
 139   C xx      -.000022     -.002551     -.004098      .000000     -.002304
 140   C yy      -.000032      .002799      .010848      .000000      .001308
 141   C zz       .000007     -.000172     -.000418      .000000     -.000089
 142   C xy       .009289      .000000      .000000     -.010351      .009081
 143   C xz       .000000      .000000      .000000      .000000      .000000
 144   C yz       .000000      .000000      .000000      .000000      .000000
 145   C xx      -.000019      .003248     -.014588      .000000     -.000405
 146   C yy       .000004     -.011178      .005928      .000000      .000505
 147   C zz      -.000003     -.001716     -.002811      .000000     -.000801
 148   C xy       .005139      .000000      .000000     -.000264      .010290
 149   C xz       .000000      .000000      .000000      .000000      .000000
 150   C yz       .000000      .000000      .000000      .000000      .000000
 151   H s        .059913      .067833     -.082439      .000000     -.073013
 152   H s        .095836      .111773     -.134001      .000000     -.113289
 153   H s        .013506      .022953     -.041600      .000000     -.039128
 154   H x        .004825      .004497     -.005268     -.001199     -.004489
 155   H y       -.001941     -.002596      .003041     -.002077      .002389
 156   H z        .000000      .000000      .000000      .000000      .000000
 157   H x        .010054      .009484     -.008485     -.001018     -.004738
 158   H y       -.004690     -.005476      .004899     -.001763      .001739
 159   H z        .000000      .000000      .000000      .000000      .000000
 160   H s       -.059651      .067833      .082439      .000000     -.094777
 161   H s       -.095416      .111773      .134001      .000000     -.147058
 162   H s       -.013447      .022953      .041600      .000000     -.050791
 163   H x       -.004811      .004497      .005268     -.001199     -.005752
 164   H y       -.001922      .002596      .003041      .002077     -.003232
 165   H z        .000000      .000000      .000000      .000000      .000000
 166   H x       -.010018      .009484      .008485     -.001018     -.005780
 167   H y       -.004655      .005476      .004899      .001763     -.002899
 168   H z        .000000      .000000      .000000      .000000      .000000
 169   H s       -.000263      .067833     -.082439      .000000     -.021764
 170   H s       -.000420      .111773     -.134001      .000000     -.033769
 171   H s       -.000059      .022953     -.041600      .000000     -.011663
 172   H x        .001472      .000000      .000000      .002398     -.000253
 173   H y       -.000023      .005192     -.006082      .000000     -.001515
 174   H z        .000000      .000000      .000000      .000000      .000000
 175   H x        .001943      .000000      .000000      .002035     -.001242
 176   H y       -.000048      .010952     -.009798      .000000     -.001482
 177   H z        .000000      .000000      .000000      .000000      .000000
 178   H s        .059913      .067833      .082439      .000000      .073013
 179   H s        .095836      .111773      .134001      .000000      .113289
 180   H s        .013506      .022953      .041600      .000000      .039128
 181   H x       -.004825     -.004497     -.005268     -.001199     -.004489
 182   H y        .001941      .002596      .003041     -.002077      .002389
 183   H z        .000000      .000000      .000000      .000000      .000000
 184   H x       -.010054     -.009484     -.008485     -.001018     -.004738
 185   H y        .004690      .005476      .004899     -.001763      .001739
 186   H z        .000000      .000000      .000000      .000000      .000000
 187   H s       -.059651      .067833     -.082439      .000000      .094777
 188   H s       -.095416      .111773     -.134001      .000000      .147058
 189   H s       -.013447      .022953     -.041600      .000000      .050791
 190   H x        .004811     -.004497      .005268     -.001199     -.005752
 191   H y        .001922     -.002596      .003041      .002077     -.003232
 192   H z        .000000      .000000      .000000      .000000      .000000
 193   H x        .010018     -.009484      .008485     -.001018     -.005780
 194   H y        .004655     -.005476      .004899      .001763     -.002899
 195   H z        .000000      .000000      .000000      .000000      .000000
 196   H s       -.000263      .067833      .082439      .000000      .021764
 197   H s       -.000420      .111773      .134001      .000000      .033769
 198   H s       -.000059      .022953      .041600      .000000      .011663
 199   H x       -.001472      .000000      .000000      .002398     -.000253
 200   H y        .000023     -.005192     -.006082      .000000     -.001515
 201   H z        .000000      .000000      .000000      .000000      .000000
 202   H x       -.001943      .000000      .000000      .002035     -.001242
 203   H y        .000048     -.010952     -.009798      .000000     -.001482
 204   H z        .000000      .000000      .000000      .000000      .000000


                 -.584771     -.497488     -.492381     -.492381     -.332735
                  16           17           18           19           20
   1   C s        .007478      .000000     -.002017     -.001610      .000000
   2   C s        .011833      .000000     -.002925     -.002335      .000000
   3   C x       -.090188      .000000      .031152      .098318      .000000
   4   C y        .019843      .000000     -.100690      .046830      .000000
   5   C z        .000000      .090702      .000000      .000000     -.087852
   6   C s       -.035529      .000000      .010666      .008515      .000000
   7   C x       -.141373      .000000      .048435      .152276      .000000
   8   C y        .028521      .000000     -.155889      .072321      .000000
   9   C z        .000000      .154889      .000000      .000000     -.144060
  10   C s       -.011514      .000000     -.002014     -.001608      .000000
  11   C x       -.075933      .000000      .051392      .104996      .000000
  12   C y        .019430      .000000     -.101700      .029603      .000000
  13   C z        .000000      .116974      .000000      .000000     -.153934
  14   C xx      -.003881      .000000     -.009979      .004083      .000000
  15   C yy       .000802      .000000      .011907     -.002545      .000000
  16   C zz      -.000276      .000000      .000349      .000279      .000000
  17   C xy      -.009005      .000000      .006218      .012998      .000000
  18   C xz       .000000      .004574      .000000      .000000     -.005932
  19   C yz       .000000     -.002641      .000000      .000000     -.005333
  20   C xx      -.004959      .000000     -.012107     -.001667      .000000
  21   C yy       .005267      .000000      .009126     -.000714      .000000
  22   C zz      -.002477      .000000      .001887      .001506      .000000
  23   C xy      -.005285      .000000      .010832      .013981      .000000
  24   C xz       .000000      .010793      .000000      .000000     -.016310
  25   C yz       .000000     -.006231      .000000      .000000     -.014105
  26   C s       -.003288      .000000     -.000386      .002552      .000000
  27   C s       -.005204      .000000     -.000560      .003701      .000000
  28   C x        .051638      .000000     -.043938     -.093308      .000000
  29   C y       -.012020      .000000      .105700     -.034044      .000000
  30   C z        .000000      .090702      .000000      .000000      .047923
  31   C s        .015624      .000000      .002041     -.013494      .000000
  32   C x        .081905      .000000     -.067914     -.144643      .000000
  33   C y       -.021642      .000000      .163522     -.052842      .000000
  34   C z        .000000      .154889      .000000      .000000      .078583
  35   C s        .005063      .000000     -.000385      .002548      .000000
  36   C x        .042464      .000000     -.033623     -.111959      .000000
  37   C y       -.007169      .000000      .094737     -.047372      .000000
  38   C z        .000000      .116974      .000000      .000000      .083970
  39   C xx       .006112      .000000     -.010097      .003784      .000000
  40   C yy      -.004759      .000000      .010466     -.006222      .000000
  41   C zz       .000121      .000000      .000067     -.000442      .000000
  42   C xy      -.006897      .000000      .004268      .013762      .000000
  43   C xz       .000000      .004574      .000000      .000000      .005784
  44   C yz       .000000      .002641      .000000      .000000     -.007322
  45   C xx       .007174      .000000     -.007752      .009449      .000000
  46   C yy      -.007309      .000000      .007181     -.005676      .000000
  47   C zz       .001089      .000000      .000361     -.002387      .000000
  48   C xy      -.005652      .000000      .001550      .017618      .000000
  49   C xz       .000000      .010793      .000000      .000000      .015740
  50   C yz       .000000      .006231      .000000      .000000     -.019547
  51   C s       -.010767      .000000      .002403     -.000942      .000000
  52   C s       -.017036      .000000      .003485     -.001366      .000000
  53   C x        .008319      .000000      .041884      .106886      .000000
  54   C y        .126736      .000000     -.092122      .036098      .000000
  55   C z        .000000      .090702      .000000      .000000      .135775
  56   C s        .051152      .000000     -.012707      .004979      .000000
  57   C x        .013708      .000000      .064785      .165329      .000000
  58   C y        .196804      .000000     -.142836      .055971      .000000
  59   C z        .000000      .154889      .000000      .000000      .222643
  60   C s        .016578      .000000      .002400     -.000940      .000000
  61   C x        .006301      .000000      .036478      .093089      .000000
  62   C y        .108665      .000000     -.113607      .044518      .000000
  63   C z        .000000      .116974      .000000      .000000      .237904
  64   C xx       .010254      .000000     -.013223      .005182      .000000
  65   C yy      -.005822      .000000      .010927     -.004282      .000000
  66   C zz       .000397      .000000     -.000416      .000163      .000000
  67   C xy       .002040      .000000      .004581      .011691      .000000
  68   C xz       .000000      .000000      .000000      .000000      .001649
  69   C yz       .000000      .005281      .000000      .000000      .003819
  70   C xx       .001804      .000000     -.014227      .005575      .000000
  71   C yy      -.002247      .000000      .017779     -.006967      .000000
  72   C zz       .003566      .000000     -.002248      .000881      .000000
  73   C xy       .002312      .000000      .003041      .007761      .000000
  74   C xz       .000000      .000000      .000000      .000000      .004428
  75   C yz       .000000      .012463      .000000      .000000      .010930
  76   C s       -.007478      .000000     -.002017     -.001610      .000000
  77   C s       -.011833      .000000     -.002925     -.002335      .000000
  78   C x       -.090188      .000000     -.031152     -.098318      .000000
  79   C y        .019843      .000000      .100690     -.046830      .000000
  80   C z        .000000      .090702      .000000      .000000      .087852
  81   C s        .035529      .000000      .010666      .008515      .000000
  82   C x       -.141373      .000000     -.048435     -.152276      .000000
  83   C y        .028521      .000000      .155889     -.072321      .000000
  84   C z        .000000      .154889      .000000      .000000      .144060
  85   C s        .011514      .000000     -.002014     -.001608      .000000
  86   C x       -.075933      .000000     -.051392     -.104996      .000000
  87   C y        .019430      .000000      .101700     -.029603      .000000
  88   C z        .000000      .116974      .000000      .000000      .153934
  89   C xx       .003881      .000000     -.009979      .004083      .000000
  90   C yy      -.000802      .000000      .011907     -.002545      .000000
  91   C zz       .000276      .000000      .000349      .000279      .000000
  92   C xy       .009005      .000000      .006218      .012998      .000000
  93   C xz       .000000     -.004574      .000000      .000000     -.005932
  94   C yz       .000000      .002641      .000000      .000000     -.005333
  95   C xx       .004959      .000000     -.012107     -.001667      .000000
  96   C yy      -.005267      .000000      .009126     -.000714      .000000
  97   C zz       .002477      .000000      .001887      .001506      .000000
  98   C xy       .005285      .000000      .010832      .013981      .000000
  99   C xz       .000000     -.010793      .000000      .000000     -.016310
 100   C yz       .000000      .006231      .000000      .000000     -.014105
 101   C s        .003288      .000000     -.000386      .002552      .000000
 102   C s        .005204      .000000     -.000560      .003701      .000000
 103   C x        .051638      .000000      .043938      .093308      .000000
 104   C y       -.012020      .000000     -.105700      .034044      .000000
 105   C z        .000000      .090702      .000000      .000000     -.047923
 106   C s       -.015624      .000000      .002041     -.013494      .000000
 107   C x        .081905      .000000      .067914      .144643      .000000
 108   C y       -.021642      .000000     -.163522      .052842      .000000
 109   C z        .000000      .154889      .000000      .000000     -.078583
 110   C s       -.005063      .000000     -.000385      .002548      .000000
 111   C x        .042464      .000000      .033623      .111959      .000000
 112   C y       -.007169      .000000     -.094737      .047372      .000000
 113   C z        .000000      .116974      .000000      .000000     -.083970
 114   C xx      -.006112      .000000     -.010097      .003784      .000000
 115   C yy       .004759      .000000      .010466     -.006222      .000000
 116   C zz      -.000121      .000000      .000067     -.000442      .000000
 117   C xy       .006897      .000000      .004268      .013762      .000000
 118   C xz       .000000     -.004574      .000000      .000000      .005784
 119   C yz       .000000     -.002641      .000000      .000000     -.007322
 120   C xx      -.007174      .000000     -.007752      .009449      .000000
 121   C yy       .007309      .000000      .007181     -.005676      .000000
 122   C zz      -.001089      .000000      .000361     -.002387      .000000
 123   C xy       .005652      .000000      .001550      .017618      .000000
 124   C xz       .000000     -.010793      .000000      .000000      .015740
 125   C yz       .000000     -.006231      .000000      .000000     -.019547
 126   C s        .010767      .000000      .002403     -.000942      .000000
 127   C s        .017036      .000000      .003485     -.001366      .000000
 128   C x        .008319      .000000     -.041884     -.106886      .000000
 129   C y        .126736      .000000      .092122     -.036098      .000000
 130   C z        .000000      .090702      .000000      .000000     -.135775
 131   C s       -.051152      .000000     -.012707      .004979      .000000
 132   C x        .013708      .000000     -.064785     -.165329      .000000
 133   C y        .196804      .000000      .142836     -.055971      .000000
 134   C z        .000000      .154889      .000000      .000000     -.222643
 135   C s       -.016578      .000000      .002400     -.000940      .000000
 136   C x        .006301      .000000     -.036478     -.093089      .000000
 137   C y        .108665      .000000      .113607     -.044518      .000000
 138   C z        .000000      .116974      .000000      .000000     -.237904
 139   C xx      -.010254      .000000     -.013223      .005182      .000000
 140   C yy       .005822      .000000      .010927     -.004282      .000000
 141   C zz      -.000397      .000000     -.000416      .000163      .000000
 142   C xy      -.002040      .000000      .004581      .011691      .000000
 143   C xz       .000000      .000000      .000000      .000000      .001649
 144   C yz       .000000     -.005281      .000000      .000000      .003819
 145   C xx      -.001804      .000000     -.014227      .005575      .000000
 146   C yy       .002247      .000000      .017779     -.006967      .000000
 147   C zz      -.003566      .000000     -.002248      .000881      .000000
 148   C xy      -.002312      .000000      .003041      .007761      .000000
 149   C xz       .000000      .000000      .000000      .000000      .004428
 150   C yz       .000000     -.012463      .000000      .000000      .010930
 151   H s        .067285      .000000     -.076120     -.060770      .000000
 152   H s        .104401      .000000     -.115919     -.092544      .000000
 153   H s        .036058      .000000     -.055656     -.044433      .000000
 154   H x        .003961      .000000     -.004756     -.002568      .000000
 155   H y       -.002507      .000000      .001362      .003216      .000000
 156   H z        .000000      .001902      .000000      .000000     -.002032
 157   H x        .003501      .000000     -.003441     -.000476      .000000
 158   H y       -.003102      .000000     -.000570      .003478      .000000
 159   H z        .000000      .006833      .000000      .000000     -.007713
 160   H s       -.029589      .000000     -.014568      .096306      .000000
 161   H s       -.045910      .000000     -.022186      .146661      .000000
 162   H s       -.015857      .000000     -.010652      .070416      .000000
 163   H x       -.001660      .000000     -.001745      .005116      .000000
 164   H y       -.001244      .000000      .001185      .003285      .000000
 165   H z        .000000      .001902      .000000      .000000      .001108
 166   H x       -.001138      .000000     -.002201      .002687      .000000
 167   H y       -.002060      .000000      .002781      .002164      .000000
 168   H z        .000000      .006833      .000000      .000000      .004207
 169   H s       -.096873      .000000      .090688     -.035537      .000000
 170   H s       -.150311      .000000      .138105     -.054117      .000000
 171   H s       -.051915      .000000      .066308     -.025983      .000000
 172   H x        .000057      .000000      .000701      .001788      .000000
 173   H y       -.006744      .000000      .005719     -.002241      .000000
 174   H z        .000000      .001902      .000000      .000000      .003140
 175   H x        .000279      .000000      .001295      .003304      .000000
 176   H y       -.006598      .000000      .003210     -.001258      .000000
 177   H z        .000000      .006833      .000000      .000000      .011920
 178   H s       -.067285      .000000     -.076120     -.060770      .000000
 179   H s       -.104401      .000000     -.115919     -.092544      .000000
 180   H s       -.036058      .000000     -.055656     -.044433      .000000
 181   H x        .003961      .000000      .004756      .002568      .000000
 182   H y       -.002507      .000000     -.001362     -.003216      .000000
 183   H z        .000000      .001902      .000000      .000000      .002032
 184   H x        .003501      .000000      .003441      .000476      .000000
 185   H y       -.003102      .000000      .000570     -.003478      .000000
 186   H z        .000000      .006833      .000000      .000000      .007713
 187   H s        .029589      .000000     -.014568      .096306      .000000
 188   H s        .045910      .000000     -.022186      .146661      .000000
 189   H s        .015857      .000000     -.010652      .070416      .000000
 190   H x       -.001660      .000000      .001745     -.005116      .000000
 191   H y       -.001244      .000000     -.001185     -.003285      .000000
 192   H z        .000000      .001902      .000000      .000000     -.001108
 193   H x       -.001138      .000000      .002201     -.002687      .000000
 194   H y       -.002060      .000000     -.002781     -.002164      .000000
 195   H z        .000000      .006833      .000000      .000000     -.004207
 196   H s        .096873      .000000      .090688     -.035537      .000000
 197   H s        .150311      .000000      .138105     -.054117      .000000
 198   H s        .051915      .000000      .066308     -.025983      .000000
 199   H x        .000057      .000000     -.000701     -.001788      .000000
 200   H y       -.006744      .000000     -.005719      .002241      .000000
 201   H z        .000000      .001902      .000000      .000000     -.003140
 202   H x        .000279      .000000     -.001295     -.003304      .000000
 203   H y       -.006598      .000000     -.003210      .001258      .000000
 204   H z        .000000      .006833      .000000      .000000     -.011920


                 -.332735      .134458      .134458      .149794      .180313
                  21           22           23           24           25
   1   C s        .000000      .000000      .000000      .014067     -.011437
   2   C s        .000000      .000000      .000000      .023102     -.019218
   3   C x        .000000      .000000      .000000      .034808     -.051863
   4   C y        .000000      .000000      .000000     -.020096      .031419
   5   C z        .106058     -.004781      .143215      .000000      .000000
   6   C s        .000000      .000000      .000000      .028238     -.054879
   7   C x        .000000      .000000      .000000      .035275     -.073002
   8   C y        .000000      .000000      .000000     -.020366      .027128
   9   C z        .173913     -.006706      .200900      .000000      .000000
  10   C s        .000000      .000000      .000000     -.715991     1.043420
  11   C x        .000000      .000000      .000000      .235164     -.446137
  12   C y        .000000      .000000      .000000     -.135772      .334421
  13   C z        .185834     -.019696      .590039      .000000      .000000
  14   C xx       .000000      .000000      .000000      .000078      .003435
  15   C yy       .000000      .000000      .000000     -.006711      .001403
  16   C zz       .000000      .000000      .000000     -.005226      .003955
  17   C xy       .000000      .000000      .000000     -.006789      .002984
  18   C xz      -.000558      .008157     -.004491      .000000      .000000
  19   C yz      -.006932      .013761      .003209      .000000      .000000
  20   C xx       .000000      .000000      .000000      .038703     -.048463
  21   C yy       .000000      .000000      .000000      .034368     -.035705
  22   C zz       .000000      .000000      .000000      .047552     -.053532
  23   C xy       .000000      .000000      .000000     -.004335     -.018051
  24   C xz      -.001043      .015438     -.004168      .000000      .000000
  25   C yz      -.018882      .026379      .003584      .000000      .000000
  26   C s        .000000      .000000      .000000      .014067     -.011087
  27   C s        .000000      .000000      .000000      .023102     -.018628
  28   C x        .000000      .000000      .000000      .034808     -.050190
  29   C y        .000000      .000000      .000000      .020096     -.030598
  30   C z        .129111     -.121637     -.075748      .000000      .000000
  31   C s        .000000      .000000      .000000      .028238     -.053196
  32   C x        .000000      .000000      .000000      .035275     -.071600
  33   C y        .000000      .000000      .000000      .020366     -.024846
  34   C z        .211716     -.170631     -.106258      .000000      .000000
  35   C s        .000000      .000000      .000000     -.715991     1.011419
  36   C x        .000000      .000000      .000000      .235164     -.428173
  37   C y        .000000      .000000      .000000      .135772     -.331581
  38   C z        .226227     -.501141     -.312077      .000000      .000000
  39   C xx       .000000      .000000      .000000      .000078      .003572
  40   C yy       .000000      .000000      .000000     -.006711      .001117
  41   C zz       .000000      .000000      .000000     -.005226      .003834
  42   C xy       .000000      .000000      .000000      .006789     -.003054
  43   C xz       .001431      .008271     -.004276      .000000      .000000
  44   C yz       .004784     -.004994      .013218      .000000      .000000
  45   C xx       .000000      .000000      .000000      .038703     -.048463
  46   C yy       .000000      .000000      .000000      .034368     -.033123
  47   C zz       .000000      .000000      .000000      .047552     -.051890
  48   C xy       .000000      .000000      .000000      .004335      .018489
  49   C xz       .004399      .012056     -.010505      .000000      .000000
  50   C yz       .013168     -.011706      .023910      .000000      .000000
  51   C s        .000000      .000000      .000000      .014067      .000351
  52   C s        .000000      .000000      .000000      .023102      .000589
  53   C x        .000000      .000000      .000000      .000000      .002682
  54   C y        .000000      .000000      .000000      .040193      .001859
  55   C z        .023053      .126418     -.067467      .000000      .000000
  56   C s        .000000      .000000      .000000      .028238      .001683
  57   C x        .000000      .000000      .000000      .000000     -.027290
  58   C y        .000000      .000000      .000000      .040732      .002355
  59   C z        .037803      .177337     -.094642      .000000      .000000
  60   C s        .000000      .000000      .000000     -.715991     -.032001
  61   C x        .000000      .000000      .000000      .000000      .139620
  62   C y        .000000      .000000      .000000      .271544      .016978
  63   C z        .040394      .520837     -.277962      .000000      .000000
  64   C xx       .000000      .000000      .000000     -.010105     -.000127
  65   C yy       .000000      .000000      .000000      .003472     -.000021
  66   C zz       .000000      .000000      .000000     -.005226     -.000121
  67   C xy       .000000      .000000      .000000      .000000      .005262
  68   C xz      -.009710      .007535      .014120      .000000      .000000
  69   C yz       .000648     -.004850      .002588      .000000      .000000
  70   C xx       .000000      .000000      .000000      .032201      .001608
  71   C yy       .000000      .000000      .000000      .040871      .000973
  72   C zz       .000000      .000000      .000000      .047552      .001642
  73   C xy       .000000      .000000      .000000      .000000     -.032319
  74   C xz      -.026078      .014398      .026979      .000000      .000000
  75   C yz       .001856     -.004768      .002545      .000000      .000000
  76   C s        .000000      .000000      .000000      .014067      .011437
  77   C s        .000000      .000000      .000000      .023102      .019218
  78   C x        .000000      .000000      .000000     -.034808     -.051863
  79   C y        .000000      .000000      .000000      .020096      .031419
  80   C z       -.106058     -.004781      .143215      .000000      .000000
  81   C s        .000000      .000000      .000000      .028238      .054879
  82   C x        .000000      .000000      .000000     -.035275     -.073002
  83   C y        .000000      .000000      .000000      .020366      .027128
  84   C z       -.173913     -.006706      .200900      .000000      .000000
  85   C s        .000000      .000000      .000000     -.715991    -1.043420
  86   C x        .000000      .000000      .000000     -.235164     -.446137
  87   C y        .000000      .000000      .000000      .135772      .334421
  88   C z       -.185834     -.019696      .590039      .000000      .000000
  89   C xx       .000000      .000000      .000000      .000078     -.003435
  90   C yy       .000000      .000000      .000000     -.006711     -.001403
  91   C zz       .000000      .000000      .000000     -.005226     -.003955
  92   C xy       .000000      .000000      .000000     -.006789     -.002984
  93   C xz      -.000558     -.008157      .004491      .000000      .000000
  94   C yz      -.006932     -.013761     -.003209      .000000      .000000
  95   C xx       .000000      .000000      .000000      .038703      .048463
  96   C yy       .000000      .000000      .000000      .034368      .035705
  97   C zz       .000000      .000000      .000000      .047552      .053532
  98   C xy       .000000      .000000      .000000     -.004335      .018051
  99   C xz      -.001043     -.015438      .004168      .000000      .000000
 100   C yz      -.018882     -.026379     -.003584      .000000      .000000
 101   C s        .000000      .000000      .000000      .014067      .011087
 102   C s        .000000      .000000      .000000      .023102      .018628
 103   C x        .000000      .000000      .000000     -.034808     -.050190
 104   C y        .000000      .000000      .000000     -.020096     -.030598
 105   C z       -.129111     -.121637     -.075748      .000000      .000000
 106   C s        .000000      .000000      .000000      .028238      .053196
 107   C x        .000000      .000000      .000000     -.035275     -.071600
 108   C y        .000000      .000000      .000000     -.020366     -.024846
 109   C z       -.211716     -.170631     -.106258      .000000      .000000
 110   C s        .000000      .000000      .000000     -.715991    -1.011419
 111   C x        .000000      .000000      .000000     -.235164     -.428173
 112   C y        .000000      .000000      .000000     -.135772     -.331581
 113   C z       -.226227     -.501141     -.312077      .000000      .000000
 114   C xx       .000000      .000000      .000000      .000078     -.003572
 115   C yy       .000000      .000000      .000000     -.006711     -.001117
 116   C zz       .000000      .000000      .000000     -.005226     -.003834
 117   C xy       .000000      .000000      .000000      .006789      .003054
 118   C xz       .001431     -.008271      .004276      .000000      .000000
 119   C yz       .004784      .004994     -.013218      .000000      .000000
 120   C xx       .000000      .000000      .000000      .038703      .048463
 121   C yy       .000000      .000000      .000000      .034368      .033123
 122   C zz       .000000      .000000      .000000      .047552      .051890
 123   C xy       .000000      .000000      .000000      .004335     -.018489
 124   C xz       .004399     -.012056      .010505      .000000      .000000
 125   C yz       .013168      .011706     -.023910      .000000      .000000
 126   C s        .000000      .000000      .000000      .014067     -.000351
 127   C s        .000000      .000000      .000000      .023102     -.000589
 128   C x        .000000      .000000      .000000      .000000      .002682
 129   C y        .000000      .000000      .000000     -.040193      .001859
 130   C z       -.023053      .126418     -.067467      .000000      .000000
 131   C s        .000000      .000000      .000000      .028238     -.001683
 132   C x        .000000      .000000      .000000      .000000     -.027290
 133   C y        .000000      .000000      .000000     -.040732      .002355
 134   C z       -.037803      .177337     -.094642      .000000      .000000
 135   C s        .000000      .000000      .000000     -.715991      .032001
 136   C x        .000000      .000000      .000000      .000000      .139620
 137   C y        .000000      .000000      .000000     -.271544      .016978
 138   C z       -.040394      .520837     -.277962      .000000      .000000
 139   C xx       .000000      .000000      .000000     -.010105      .000127
 140   C yy       .000000      .000000      .000000      .003472      .000021
 141   C zz       .000000      .000000      .000000     -.005226      .000121
 142   C xy       .000000      .000000      .000000      .000000     -.005262
 143   C xz      -.009710     -.007535     -.014120      .000000      .000000
 144   C yz       .000648      .004850     -.002588      .000000      .000000
 145   C xx       .000000      .000000      .000000      .032201     -.001608
 146   C yy       .000000      .000000      .000000      .040871     -.000973
 147   C zz       .000000      .000000      .000000      .047552     -.001642
 148   C xy       .000000      .000000      .000000      .000000      .032319
 149   C xz      -.026078     -.014398     -.026979      .000000      .000000
 150   C yz       .001856      .004768     -.002545      .000000      .000000
 151   H s        .000000      .000000      .000000      .013958      .000768
 152   H s        .000000      .000000      .000000     -.006636     -.011216
 153   H s        .000000      .000000      .000000      .793430    -1.180232
 154   H x        .000000      .000000      .000000     -.009415      .014964
 155   H y        .000000      .000000      .000000      .005436     -.007764
 156   H z        .002453     -.000158      .004723      .000000      .000000
 157   H x        .000000      .000000      .000000      .014464     -.040781
 158   H y        .000000      .000000      .000000     -.008351      .017821
 159   H z        .009311     -.000619      .018549      .000000      .000000
 160   H s        .000000      .000000      .000000      .013958      .000745
 161   H s        .000000      .000000      .000000     -.006636     -.010872
 162   H s        .000000      .000000      .000000      .793430    -1.144035
 163   H x        .000000      .000000      .000000     -.009415      .014554
 164   H y        .000000      .000000      .000000     -.005436      .007442
 165   H z        .002986     -.004011     -.002498      .000000      .000000
 166   H x        .000000      .000000      .000000      .014464     -.039850
 167   H y        .000000      .000000      .000000      .008351     -.016722
 168   H z        .011335     -.015754     -.009811      .000000      .000000
 169   H s        .000000      .000000      .000000      .013958     -.000024
 170   H s        .000000      .000000      .000000     -.006636      .000344
 171   H s        .000000      .000000      .000000      .793430      .036197
 172   H x        .000000      .000000      .000000      .000000      .001590
 173   H y        .000000      .000000      .000000     -.010872     -.000517
 174   H z        .000533      .004169     -.002225      .000000      .000000
 175   H x        .000000      .000000      .000000      .000000     -.010400
 176   H y        .000000      .000000      .000000      .016701      .001356
 177   H z        .002024      .016373     -.008738      .000000      .000000
 178   H s        .000000      .000000      .000000      .013958     -.000768
 179   H s        .000000      .000000      .000000     -.006636      .011216
 180   H s        .000000      .000000      .000000      .793430     1.180232
 181   H x        .000000      .000000      .000000      .009415      .014964
 182   H y        .000000      .000000      .000000     -.005436     -.007764
 183   H z       -.002453     -.000158      .004723      .000000      .000000
 184   H x        .000000      .000000      .000000     -.014464     -.040781
 185   H y        .000000      .000000      .000000      .008351      .017821
 186   H z       -.009311     -.000619      .018549      .000000      .000000
 187   H s        .000000      .000000      .000000      .013958     -.000745
 188   H s        .000000      .000000      .000000     -.006636      .010872
 189   H s        .000000      .000000      .000000      .793430     1.144035
 190   H x        .000000      .000000      .000000      .009415      .014554
 191   H y        .000000      .000000      .000000      .005436      .007442
 192   H z       -.002986     -.004011     -.002498      .000000      .000000
 193   H x        .000000      .000000      .000000     -.014464     -.039850
 194   H y        .000000      .000000      .000000     -.008351     -.016722
 195   H z       -.011335     -.015754     -.009811      .000000      .000000
 196   H s        .000000      .000000      .000000      .013958      .000024
 197   H s        .000000      .000000      .000000     -.006636     -.000344
 198   H s        .000000      .000000      .000000      .793430     -.036197
 199   H x        .000000      .000000      .000000      .000000      .001590
 200   H y        .000000      .000000      .000000      .010872     -.000517
 201   H z       -.000533      .004169     -.002225      .000000      .000000
 202   H x        .000000      .000000      .000000      .000000     -.010400
 203   H y        .000000      .000000      .000000     -.016701      .001356
 204   H z       -.002024      .016373     -.008738      .000000      .000000


                  .180313
                  26
   1   C s        .006198
   2   C s        .010415
   3   C x        .029633
   4   C y       -.014384
   5   C z        .000000
   6   C s        .029741
   7   C x        .024037
   8   C y       -.041593
   9   C z        .000000
  10   C s       -.565468
  11   C x        .321209
  12   C y       -.043656
  13   C z        .000000
  14   C xx       .002629
  15   C yy      -.005251
  16   C zz      -.002143
  17   C xy       .001377
  18   C xz       .000000
  19   C yz       .000000
  20   C xx      -.001316
  21   C yy       .046930
  22   C zz       .029011
  23   C xy      -.008604
  24   C xz       .000000
  25   C yz       .000000
  26   C s       -.006806
  27   C s       -.011436
  28   C x       -.032385
  29   C y       -.016057
  30   C z        .000000
  31   C s       -.032656
  32   C x       -.027938
  33   C y       -.042995
  34   C z        .000000
  35   C s        .620895
  36   C x       -.344793
  37   C y       -.061621
  38   C z        .000000
  39   C xx      -.002440
  40   C yy       .005319
  41   C zz       .002353
  42   C xy       .001214
  43   C xz       .000000
  44   C yz       .000000
  45   C xx      -.001299
  46   C yy      -.048786
  47   C zz      -.031854
  48   C xy      -.007618
  49   C xz       .000000
  50   C yz       .000000
  51   C s       -.013004
  52   C s       -.021850
  53   C x        .000072
  54   C y       -.068930
  55   C z        .000000
  56   C s       -.062398
  57   C x       -.000736
  58   C y       -.087305
  59   C z        .000000
  60   C s       1.186362
  61   C x        .003766
  62   C y       -.629413
  63   C z        .000000
  64   C xx       .004717
  65   C yy       .000783
  66   C zz       .004497
  67   C xy       .000142
  68   C xz       .000000
  69   C yz       .000000
  70   C xx      -.059616
  71   C yy      -.036083
  72   C zz      -.060865
  73   C xy      -.000872
  74   C xz       .000000
  75   C yz       .000000
  76   C s       -.006198
  77   C s       -.010415
  78   C x        .029633
  79   C y       -.014384
  80   C z        .000000
  81   C s       -.029741
  82   C x        .024037
  83   C y       -.041593
  84   C z        .000000
  85   C s        .565468
  86   C x        .321209
  87   C y       -.043656
  88   C z        .000000
  89   C xx      -.002629
  90   C yy       .005251
  91   C zz       .002143
  92   C xy      -.001377
  93   C xz       .000000
  94   C yz       .000000
  95   C xx       .001316
  96   C yy      -.046930
  97   C zz      -.029011
  98   C xy       .008604
  99   C xz       .000000
 100   C yz       .000000
 101   C s        .006806
 102   C s        .011436
 103   C x       -.032385
 104   C y       -.016057
 105   C z        .000000
 106   C s        .032656
 107   C x       -.027938
 108   C y       -.042995
 109   C z        .000000
 110   C s       -.620895
 111   C x       -.344793
 112   C y       -.061621
 113   C z        .000000
 114   C xx       .002440
 115   C yy      -.005319
 116   C zz      -.002353
 117   C xy      -.001214
 118   C xz       .000000
 119   C yz       .000000
 120   C xx       .001299
 121   C yy       .048786
 122   C zz       .031854
 123   C xy       .007618
 124   C xz       .000000
 125   C yz       .000000
 126   C s        .013004
 127   C s        .021850
 128   C x        .000072
 129   C y       -.068930
 130   C z        .000000
 131   C s        .062398
 132   C x       -.000736
 133   C y       -.087305
 134   C z        .000000
 135   C s      -1.186362
 136   C x        .003766
 137   C y       -.629413
 138   C z        .000000
 139   C xx      -.004717
 140   C yy      -.000783
 141   C zz      -.004497
 142   C xy      -.000142
 143   C xz       .000000
 144   C yz       .000000
 145   C xx       .059616
 146   C yy       .036083
 147   C zz       .060865
 148   C xy       .000872
 149   C xz       .000000
 150   C yz       .000000
 151   H s       -.000416
 152   H s        .006078
 153   H s        .639611
 154   H x       -.007205
 155   H y        .005774
 156   H z        .000000
 157   H x        .016184
 158   H y       -.019906
 159   H z        .000000
 160   H s        .000457
 161   H s       -.006674
 162   H s       -.702305
 163   H x        .008001
 164   H y        .006185
 165   H z        .000000
 166   H x       -.018359
 167   H y       -.020838
 168   H z        .000000
 169   H s        .000874
 170   H s       -.012753
 171   H s      -1.341916
 172   H x        .000043
 173   H y        .019149
 174   H z        .000000
 175   H x       -.000281
 176   H y       -.050287
 177   H z        .000000
 178   H s        .000416
 179   H s       -.006078
 180   H s       -.639611
 181   H x       -.007205
 182   H y        .005774
 183   H z        .000000
 184   H x        .016184
 185   H y       -.019906
 186   H z        .000000
 187   H s       -.000457
 188   H s        .006674
 189   H s        .702305
 190   H x        .008001
 191   H y        .006185
 192   H z        .000000
 193   H x       -.018359
 194   H y       -.020838
 195   H z        .000000
 196   H s       -.000874
 197   H s        .012753
 198   H s       1.341916
 199   H x        .000043
 200   H y        .019149
 201   H z        .000000
 202   H x       -.000281
 203   H y       -.050287
 204   H z        .000000
 DIAGONAL ELEMENTS OF FOCK MATRIX IN A.O. BASIS
    -9.503   -8.725     .989     .980    1.102   -2.184    -.313    -.362
      .060   -1.259    -.593    -.713    -.098     .877     .858    1.088
     2.788    2.899    2.890    -.298    -.461     .326     .448     .915
      .868   -9.503   -8.725     .989     .980    1.102   -2.184    -.313
     -.362     .060   -1.259    -.593    -.713    -.098     .877     .858
     1.088    2.788    2.899    2.890    -.298    -.461     .326     .448
      .915     .868   -9.503   -8.725     .976     .994    1.102   -2.184
     -.386    -.289     .060   -1.259    -.773    -.533    -.098     .848
      .887    1.088    2.789    2.885    2.903    -.514    -.189     .326
      .364     .844     .939   -9.503   -8.725     .989     .980    1.102
    -2.184    -.313    -.362     .060   -1.259    -.593    -.713    -.098
      .877     .858    1.088    2.788    2.899    2.890    -.298    -.461
      .326     .448     .915     .868   -9.503   -8.725     .989     .980
     1.102   -2.184    -.313    -.362     .060   -1.259    -.593    -.713
     -.098     .877     .858    1.088    2.788    2.899    2.890    -.298
     -.461     .326     .448     .915     .868   -9.503   -8.725     .976
      .994    1.102   -2.184    -.386    -.289     .060   -1.259    -.773
     -.533    -.098     .848     .887    1.088    2.789    2.885    2.903
     -.514    -.189     .326     .364     .844     .939     .524    -.540
     -.505    2.970    3.063    3.110     .480     .761     .906     .524
     -.540    -.505    2.970    3.063    3.110     .480     .761     .906
      .524    -.540    -.505    3.109    2.923    3.110     .902     .339
      .906     .524    -.540    -.505    2.970    3.063    3.110     .480
      .761     .906     .524    -.540    -.505    2.970    3.063    3.110
      .480     .761     .906     .524    -.540    -.505    3.109    2.923
     3.110     .902     .339     .906
 Last step     2020.09 total used     2066.12 remaining     96932.89


 -------------------------------------------------------------------------------
                              ALL FINISHED
                       CADPAC (with DFT) December 1993
 -------------------------------------------------------------------------------
 Last step         .01 total used     2066.13 remaining     96932.88


 Summary of DUMPFILE on ED3
 Current length=   516 blocks
 Section  Position       Length
                    Blocks     Words
        1       7      25      12480
        2      32       7       3259
        3      39      27      13751
        4       5       2        807
        5      81      41      20910
        6     122      41      20910
        7     163      41      20910
        8     204      87      41616
        9     291       1        204
       13      66       1         27
       44       2       3       1502
       53      67       3       1261
       54      72       8       3971
      103      70       1        100
      196      71       1         90
      250     333      82          0
      251     415      82          0
      252     497       5          0
      253     502      15          0
      256     292      41          0
      273      80       1         50

        POSITIONED
 DDNAME   AT BLOCK
 ED2             1
 ED3             7
 ED7           247
 Peak Filespace Usage        5.844 Mbytes
 Peak Sortfile Size           .000 Mbytes
STOP
2054.0u 12.0s 1:08:52 50% 592+7336k 0+0io 1834pf+0w
Wed Jul 13 15:42:21 CDT 1994