Subject: c70

From: Andreas Goeller <[email-masked]>
Date: Tue, 07 Jul 1998 10:00:46 +0200

Many thanks to the 12 scientists who answered (the first half an hour
after my request). 
Here is the pm3-arc-fiel I got from the calculation:

-- 
                                Andreas Goeller

---------------------------------------------------------------
   Dr. Andreas Goeller       Institut fuer Physikalische Chemie
                               Friedrich-Schiller-Universitaet
                                       Lessingstr. 10
phone: +49(0)-3641-948352               D-07743 Jena
  fax: +49(0)-3641-948302 (secretary)     Germany
email: [email-masked]
http://www.uni-jena.de/chemie/photo/goeller/goeller.html
---------------------------------------------------------------
   Dr. Andreas Goeller   ehemals Computer Chemie Centrum

email: [email-masked]
http://www.organik.uni-erlangen.de/clark/goeller/goeller.html
---------------------------------------------------------------
 Timestamp: 1998-07-06-17-47-25-0000027082-dec

                     SUMMARY OF   PM3   CALCULATION
                                                       Jul-06-1998             
                          AMPAC Version 6.01
                             Presented by:
  
                        Semichem, Inc.
                        7128 Summit
                        Shawnee KS 66216
                        (913) 268-3271
                        (913) 268-3445 (fax)
  
 C 70
 C70
 ahg 060798

     GEOMETRY OPTIMISED : ENERGY MINIMISED                    
     SCF FIELD WAS ACHIEVED                                   

          HEAT OF FORMATION       =     884.164149 kcal
                                  =    3700.226962 kJ
          TOTAL ENERGY            =   -8266.478209 eV
          GRADIENT NORM           =       1.076535
          UNSTABLE MODE(S)        =       0 (ESTIMATE)
          DIPOLE                  =       0.000466 DEBYE
          NO. OF FILLED LEVELS    =     140
          IONISATION POTENTIAL    =       9.011204 eV
          MOLECULAR POINT GROUP   = D5H   0.100000
          MOLECULAR WEIGHT        =     840.770
          COMPUTATION TIME        =     535.90 SECONDS

          FINAL GEOMETRY OBTAINED                                 CHARGE
 PM3 T=20000
 C70
 ahg 060798
  C     0.000000  0    0.000000  0    0.000000  0    0   0   0    0.0052
  C     1.386218  1    0.000000  0    0.000000  0    1   0   0   -0.0108
  C     4.168393  1  114.309434  1    0.000000  0    2   1   0    0.0289
  C     4.496086  1  126.816351  1   32.936186  1    1   2   3    0.0062
  C     2.475050  1   83.150500  1 -135.890692  1    3   2   1   -0.0179
  C     1.373843  1   81.210681  1   96.639167  1    4   1   2    0.0062
  C     1.425929  1  140.961669  1   30.350674  1    5   3   2   -0.0179
  C     1.457155  1  119.688632  1  112.571080  1    1   2   3    0.0053
  C     1.386236  1  119.712429  1    0.038472  1    8   1   2   -0.0108
  C     1.412381  1  121.523133  1  -33.240021  1    7   5   3    0.0289
  C     3.540814  1   52.955977  1  -64.327361  1    4   1   2    0.0062
  C     2.474941  1   88.738568  1  138.246505  1   10   7   5   -0.0179
  C     1.373842  1   22.817500  1 -154.792768  1   11   4   1    0.0062
  C     1.425898  1  140.968684  1 -115.676676  1   12  10   7   -0.0179
  C     1.457100  1  108.002049  1 -141.719398  1    8   1   2    0.0052
  C     1.386219  1  119.709177  1  141.762873  1   15   8   1   -0.0107
  C     1.412398  1  121.517212  1  -33.214501  1   14  12  10    0.0289
  C     1.453337  1  120.212298  1   24.514306  1    2   1   3    0.0062
  C     2.474929  1   88.740159  1  138.227265  1   17  14  12   -0.0179
  C     1.373844  1  120.084863  1    0.202221  1   18   2   1    0.0062
  C     1.425879  1  140.971533  1 -115.686468  1   19  17  14   -0.0179
  C     1.457092  1  107.999794  1    0.009885  1   15   8   1    0.0052
  C     1.386223  1  119.709059  1  141.756821  1   22  15   8   -0.0107
  C     1.412408  1  121.517397  1  -33.214615  1   21  19  17    0.0289
  C     1.453354  1  120.206798  1   -0.253646  1    9   8   1    0.0063
  C     2.474930  1   88.737922  1  138.230007  1   24  21  19   -0.0179
  C     1.373821  1  120.085101  1    0.236932  1   25   9   8    0.0062
  C     1.425876  1  140.963988  1 -115.675420  1   26  24  21   -0.0179
  C     1.457124  1  119.698540  1  -24.699647  1    1   2   3    0.0053
  C     1.386225  1  119.713009  1   -0.044689  1   29   1   2   -0.0108
  C     1.412388  1  121.519755  1  -33.233857  1   28  26  24    0.0289
  C     1.453347  1  120.203825  1   -0.244880  1   16  15   8    0.0062
  C     2.476649  1  125.709560  1  -25.781333  1    3   2   1   -0.0179
  C     1.373840  1  120.086737  1    0.243539  1   32  16  15    0.0062
  C     1.412409  1  145.125360  1  -58.084924  1    3   2   1   -0.0179
  C     3.580927  1   78.517275  1  102.465964  1    7   5   3    0.0052
  C     1.386214  1   22.806921  1   61.097510  1   36   7   5   -0.0107
  C     1.412389  1   31.224740  1  179.999270  1   12  10   7    0.0289
  C     1.462714  1   90.247981  1    4.281224  1   26  24  21    0.0062
  C     1.462739  1  108.388095  1 -142.521223  1   18   2   1   -0.0179
  C     1.373852  1  119.680206  1   -2.465268  1   39  26  24    0.0062
  C     1.412398  1  115.704008  1  -12.591088  1   10   7   5   -0.0179
  C     1.457102  1  100.989898  1 -151.694532  1   36   7   5    0.0052
  C     1.386219  1  119.708986  1  -13.996033  1   43  36   7   -0.0107
  C     1.412417  1  121.368145  1  147.956427  1   40  18   2    0.0289
  C     1.462720  1  131.418967  1  -98.579441  1   33   3   2    0.0062
  C     1.412412  1  115.707523  1  150.838216  1   38  12  10   -0.0179
  C     1.373845  1  119.679819  1  122.112263  1   46  33   3    0.0062
  C     1.412406  1  115.710105  1  -12.612276  1   17  14  12   -0.0179
  C     1.457105  1  107.999198  1  127.758088  1   43  36   7    0.0052
  C     1.386223  1  119.708339  1 -141.757651  1   50  43  36   -0.0107
  C     1.412386  1   92.436517  1   38.508725  1   33   3   2    0.0289
  C     1.453323  1  120.210170  1  -99.340658  1   37  36   7    0.0062
  C     1.462730  1  108.389741  1 -142.479818  1   32  16  15   -0.0178
  C     1.373847  1  120.084710  1   -0.231891  1   53  37  36    0.0062
  C     1.412395  1  115.708901  1  -12.614494  1   24  21  19   -0.0179
  C     1.457090  1  108.001298  1    0.001244  1   50  43  36    0.0052
  C     1.386218  1  119.707581  1 -141.755324  1   57  50  43   -0.0107
  C     1.412385  1   31.223954  1 -180.011953  1   26  24  21    0.0289
  C     1.453338  1  120.201077  1    0.247901  1   44  43  36    0.0062
  C     1.412400  1  115.706065  1  150.833228  1   59  26  24   -0.0179
  C     1.373850  1  120.088876  1   -0.246457  1   60  44  43    0.0062
  C     1.412394  1  115.707703  1  -12.598290  1   31  28  26   -0.0179
  C     1.457103  1  120.848134  1  -32.836871  1   36   7   5    0.0052
  C     1.386223  1  119.709407  1   26.442422  1   64  36   7   -0.0108
  C     1.412392  1  121.368846  1  147.963398  1   54  32  16    0.0288
  C     1.453360  1  120.201064  1    0.250395  1   51  50  43    0.0062
  C     1.412402  1  115.705498  1   12.587994  1   52  33   3   -0.0179
  C     1.373847  1  120.090670  1   -0.252571  1   67  51  50    0.0062
  C     1.412402  1   60.560677  1   35.431355  1    3   2   1   -0.0179
  0     0.000000  0    0.000000  0    0.000000  0    0   0   0