Subject: mopac93- sparkles 104

From: "Bettina ABOAB" <[email-masked]>
Date: Fri, 4 Oct 1996 09:31:42 +0100

Dear netters,
I would like to know what are the modifications between Mopac6.0(QCPE)
and Mopac93(Fujitsiu) for AM1 calculations using sparkles 104.
The same input file (attached file) give:
	-for Mopac6.0, Heat of Formation= -952.7641 kcal/mol
	-for Mopac93, Heat of Formation= -973.3727 kcal/mol
There's a big difference between these two results, why?
Thank you in advance for any explanation,
                                    Bettina ABOAB
                                    Labo Chimie Organique Structurale
                                    Universite Blaise PASCAL
                                     Clermont-Ferrand, France
                                   e-mail : [email-masked]
   am1 ef t=3300. noxyz nointer gnorm=0.01 precise
  finoh7
  
  7  0.000000000000   0     0.000000000000  0     0.000000000000  0    0   0   0
  6  1.401528098706   1     0.000000000000  0     0.000000000000  0    1   0   0
  6  1.376574010618   1   120.049678850240  1     0.000000000000  0    2   1   0
  6  1.455604743372   1   120.561421882227  1     2.049899776727  1    3   2   1
  6  1.357868230785   1   118.987771250254  1     9.909914211655  1    4   3   2
  6  1.499651231546   1   120.094029265865  1    -1.150939527605  1    5   4   3
  6  1.491547160861   1   121.759196468928  1  -180.845487448358  1    2   3   4
  8  1.378759124994   1   118.040739763173  1   176.582571345256  1    3   2   1
  6  1.522477724279   1   120.967276849382  1   190.743018855295  1    4   3   2
  6  1.509909731726   1   113.640077439955  1   161.203570270404  1    5   6   1
  1  1.127021641136   1   111.072644809999  1   217.271013151873  1    6   5   4
  1  0.998053177614   1   115.052753036532  1  -164.973956341381  1    1   2   3
  1  1.118709085294   1   109.683004292837  1    -7.037470382225  1    7   2   3
  1  1.118309589275   1   111.026410439990  1  -127.205889261472  1    7   2   3
  1  1.118529526769   1   110.191192318158  1  -247.589054078149  1    7   2   3
  7  1.555325048004   1   109.274641571249  1    74.409648001720  1    9   4   3
  1  1.151915324787   1   109.365512262105  1  -175.559705860505  1    9   4   3
  8  1.383883315325   1   111.166555629737  1    80.857396805967  1   10   5   4
 15  1.694625629461   1   116.453176310797  1  -129.004911558166  1   18  10   5
  8  1.499215024965   1   104.275767592863  1   -41.306873823565  1   19  18  10
  8  1.496111567559   1   101.699648040170  1  -280.214440682165  1   19  18  10
  8  1.506258627948   1   100.461442347503  1  -160.786380420029  1   19  18  10
  1  1.127484288086   1   110.115535426999  1   317.627757933438  1   10   5   4
  1  1.131376247492   1   107.917568045679  1   200.433718655114  1   10   5   4
  6  1.480107174880   1   113.657680520521  1    31.246520513892  1   16   9   4
  1  1.035333187986   1   104.841095675871  1  -212.503284646596  1   16   9   4
  6  1.516851415496   1   112.427850918223  1  -183.319355468486  1   25  16   9
  1  1.138247748463   1   106.493449454716  1    55.896413565893  1   25  16   9
  1  1.125777786709   1   108.531237912158  1   -62.019982969941  1   25  16   9
  1  1.117283394259   1   111.579152726854  1    59.002610458886  1   27  25  16
  1  1.116462853811   1   108.267509321756  1   178.414433204988  1   27  25  16
  1  1.117234836407   1   110.882719134398  1   -62.567463042579  1   27  25  16
 17  2.717171790020   1   113.535984985999  1   -66.193860971712  1    1   2   3
104  2.357821855753   1   194.094591503614  1   305.422081975125  1   20  19  18
104  4.536004765007   1    45.329297014585  1   102.653610650220  1   21  19  18
  7  1.427413813066   1   114.888097016533  1  -201.666391233073  1    9  16  25
  6  1.447602773291   1   120.027184864921  1    73.875116192090  1   36   9  16
  6  1.563824412961   1   108.975367352702  1   129.751256050747  1   37  36   9
  6  1.540658899954   1   117.371275369945  1  -110.774082262753  1   37  36   9
  6  1.508118691239   1   118.071906732953  1  -203.658640632461  1   39  37  38
  6  1.523031351228   1   112.613021461242  1   -67.452114715835  1   40  39  37
  8  1.267748498311   1   120.133063927442  1   -49.279668443294  1   41  40  39
  8  1.274492213406   1   118.757193233705  1   128.335088962233  1   41  40  39
  8  1.266871179330   1   119.871990139136  1   -66.510069715588  1   38  37  39
  8  1.264666855810   1   117.843625102519  1   111.778052958680  1   38  37  39
  1  1.032971820472   1   111.485716424499  1   -93.195847506530  1   16   9   4
  1  0.998444386938   1   115.165884883994  1   -68.773491971523  1   36   9  16
  1  1.129867736365   1   108.679895703030  1    12.795319728760  1   37  36   9
  1  1.124230703498   1   108.366671316685  1    34.038605707801  1   39  37  38
  1  1.122744200373   1   106.418297149691  1   -80.864858321005  1   39  37  38
  1  1.122830179980   1   108.527482915478  1   174.089327238683  1   40  39  37
  1  1.118688454668   1   111.016062021343  1    56.909891307431  1   40  39  37
104  3.803745815164   1   120.899309352990  1  -233.973785408057  1   38  37  39
104  3.734327714564   1   107.457030191134  1   -18.783720676347  1   41  40  39
  1  0.978882583064   1   108.377205681795  1   109.012963214791  1    8   3   2
  8  7.009677060770   1   108.517142875376  1  -142.614071664959  1    9   4   3
  1  0.936297131510   1   188.539646981383  1   167.799748467080  1   56   9   4
  0  0.000000000000   0     0.000000000000  0     0.000000000000  0    0   0   0
      -896.33873