From aboab@chisg2.univ-bpclermont.fr Fri Oct 4 04:56:57 1996 Received: from cicsun.univ-bpclermont.fr for aboab@chisg2.univ-bpclermont.fr by www.ccl.net (8.7.5/950822.1) id EAA15309; Fri, 4 Oct 1996 04:29:38 -0400 (EDT) Received: from chisg2.univ-bpclermont.fr (chisg2.univ-bpclermont.fr [194.214.132.22]) by cicsun.univ-bpclermont.fr (8.6.10/8.6.9) with ESMTP id JAA28555 for <@cicsun.univ-bpclermont.fr:chemistry@www.ccl.net>; Fri, 4 Oct 1996 09:28:57 GMT Received: by chisg2.univ-bpclermont.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) for chemistry@www.ccl.net id JAA27390; Fri, 4 Oct 1996 09:31:43 +0100 From: "Bettina ABOAB" Message-Id: <9610040931.ZM27388@chisg2.univ-bpclermont.fr> Date: Fri, 4 Oct 1996 09:31:42 +0100 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: chemistry@www.ccl.net Subject: mopac93- sparkles 104 Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="PART-BOUNDARY=.19610040931.ZM27388.univ-bpclermont.fr" -- --PART-BOUNDARY=.19610040931.ZM27388.univ-bpclermont.fr Content-Type: text/plain; charset=us-ascii 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 : aboab@chisg2.univ-bpclermont.fr --PART-BOUNDARY=.19610040931.ZM27388.univ-bpclermont.fr X-Zm-Content-Name: dl.dat Content-Description: Text Content-Type: text/plain ; name="dl.dat" ; charset=us-ascii 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 --PART-BOUNDARY=.19610040931.ZM27388.univ-bpclermont.fr--