******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.00 CALC'D. * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * MMOK - APPLY MM CORRECTION TO CONH BARRIER * * * * CHARGE ON SYSTEM = 1 * * * * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * AM1 - THE AM1 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES ***********************************************************************100BY100 AM1 MMOK GEO-OK PRECISE CHARGE=1 created by wmopcrt() for mopac ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.41264 * 1 3 C 1.40934 * 120.86643 * 1 2 4 C 1.41369 * 118.67508 * -0.68601 * 2 1 3 5 C 1.40804 * 119.64368 * 0.00000 * 3 1 2 6 C 1.40772 * 120.90241 * 0.78180 * 4 2 1 7 C 3.78245 * 121.58168 * -157.60867 * 2 1 3 8 C 1.40453 * 99.54425 * -94.34739 * 7 2 1 9 C 1.40584 * 18.70921 * 84.59284 * 7 2 1 10 N 1.34807 * 122.95134 * 0.81433 * 8 7 2 11 C 1.41188 * 119.82595 * -1.21349 * 9 7 2 12 C 1.35369 * 118.93037 * -0.09592 * 10 8 7 13 C 1.47443 * 113.84294 * 178.32173 * 12 10 8 14 C 1.41298 * 121.34736 * -105.44958 * 13 12 10 15 C 1.41359 * 121.56954 * 74.64619 * 13 12 10 16 C 1.40815 * 119.54171 * 179.58534 * 14 13 12 17 N 1.34959 * 123.99588 * -179.66503 * 15 13 12 18 C 1.34889 * 118.01348 * 0.00000 * 17 15 13 19 S 1.79252 * 119.86450 * 179.56117 * 5 3 1 20 O 1.47135 * 102.91238 * 48.35838 * 19 5 3 21 O 1.47096 * 103.88736 * 168.28272 * 19 5 3 22 C 1.51457 * 116.11343 * 179.92612 * 18 17 15 23 Cl 1.72542 * 139.58591 * 86.49210 * 7 2 1 24 H 1.07986 * 120.02182 * -179.65272 * 1 2 3 25 H 1.07915 * 119.97604 * 179.94994 * 3 1 2 26 H 1.08130 * 119.97211 * -179.42586 * 4 2 1 27 H 1.08031 * 119.98474 * -179.97007 * 6 4 2 28 H 1.07987 * 120.73684 * -179.38199 * 8 7 2 29 H 1.08076 * 119.81989 * 178.21566 * 9 7 2 30 H 1.08006 * 120.48103 * 0.00000 * 14 13 12 31 H 1.07981 * 120.27345 * 0.24214 * 15 13 12 32 H 1.08002 * 120.50069 * -179.81144 * 16 14 13 33 H 1.09031 * 110.69297 * -169.80772 * 22 18 17 34 H 1.08977 * 110.15259 * -49.89899 * 22 18 17 35 H 1.09003 * 111.09985 * 70.15041 * 22 18 17 36 O 1.47137 * 103.90601 * -71.55281 * 19 5 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4126 0.0000 0.0000 3 C -0.7230 1.2097 0.0000 4 C 2.0910 1.2402 -0.0149 5 C -0.0299 2.4353 0.0000 6 C 1.3783 2.4542 -0.0129 7 C 3.3936 -2.9793 -1.2275 8 C 3.6050 -3.6380 -0.0051 9 C 2.6600 -1.7800 -1.2189 10 N 3.1296 -3.1759 1.1687 11 C 2.1590 -1.2720 -0.0006 12 C 2.4171 -2.0249 1.1791 13 C 1.9191 -1.6442 2.5136 14 C 0.5578 -1.7949 2.8608 15 C 2.7798 -1.1115 3.5004 16 C 0.1251 -1.4272 4.1494 17 N 2.3784 -0.7532 4.7381 18 C 1.0765 -0.9130 5.0530 19 S -0.9436 3.9775 -0.0119 20 O -1.9381 3.7786 1.0540 21 O 0.0775 4.9950 0.2811 22 C 0.6736 -0.4989 6.4530 23 Cl 4.0233 -3.6219 -2.6997 24 H -0.5403 -0.9350 0.0057 25 H -1.8021 1.1930 -0.0008 26 H 3.1720 1.2646 -0.0245 27 H 1.9117 3.3935 -0.0249 28 H 4.1660 -4.5598 0.0353 29 H 2.4905 -1.2471 -2.1437 30 H -0.1483 -2.1951 2.1482 31 H 3.8290 -0.9694 3.2884 32 H -0.9113 -1.5386 4.4322 33 H -0.3422 -0.8275 6.6746 34 H 1.3471 -0.9443 7.1848 35 H 0.7106 0.5844 6.5677 36 O -1.5036 4.0462 -1.3708 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S.DEWAR, Y-C YUAN, THEOCHEM, IN PRESS Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 60 INTERATOMIC DISTANCES 0 C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 C 2 1.412639 0.000000 C 3 1.409337 2.454502 0.000000 C 4 2.431174 1.413694 2.814237 0.000000 C 5 2.435525 2.830518 1.408036 2.434490 0.000000 C 6 2.814735 2.454449 2.442189 1.407718 1.408352 0.000000 C 7 4.679650 3.782450 6.000085 4.579463 6.522663 5.921084 C 8 5.121607 4.247513 6.498627 5.107766 7.077982 6.486361 C 9 3.424903 2.492037 4.676488 3.300846 5.146932 4.585410 N 10 4.609389 3.794729 5.953341 4.688427 6.544777 6.013384 C 11 2.505834 1.474792 3.803295 2.513178 4.305302 3.807103 C 12 3.366416 2.549393 4.659776 3.491843 5.222252 4.749978 C 13 3.564396 3.046039 4.630824 3.839633 5.173008 4.844875 C 14 3.422973 3.483733 4.341911 4.453286 5.140442 5.194769 C 15 4.606026 3.918840 5.469073 4.285088 5.720778 5.198230 C 16 4.389705 4.572934 4.988938 5.321684 5.670976 5.827482 N 17 5.354745 4.893799 5.993425 5.162026 6.198051 5.818860 C 18 5.246417 5.145769 5.768619 5.598956 6.161838 6.090329 S 19 4.087897 4.623017 2.776562 4.086707 1.792523 2.776934 O 20 4.375557 5.159151 3.030965 4.880567 2.560614 3.727066 O 21 5.003538 5.178040 3.879224 4.270889 2.577318 2.869577 C 22 6.507186 6.514291 6.819889 6.845906 7.123600 7.143175 Cl 23 6.049234 5.217468 7.291119 5.880679 7.772177 7.150778 H 24 1.079858 2.165202 2.152468 3.414008 3.408732 3.894534 H 25 2.161155 3.428918 1.079153 3.893367 2.164268 3.421297 H 26 3.414858 2.166816 3.895482 1.081304 3.409294 2.152354 H 27 3.895019 3.430091 3.422214 2.160743 2.165337 1.080310 H 28 6.176450 5.326736 7.562501 6.160253 8.157148 7.547845 H 29 3.514773 2.704212 4.578069 3.298283 4.950627 4.413295 H 30 3.074951 3.445256 4.066718 4.636243 5.105889 5.349464 H 31 5.139490 4.194267 6.023539 4.337539 6.107100 5.350254 H 32 4.779306 5.235646 5.218501 6.042471 6.017730 6.398662 H 33 6.734392 6.950848 6.988956 7.412443 7.435976 7.645375 H 34 7.370707 7.246848 7.781158 7.560420 8.058489 7.959722 H 35 6.631820 6.630911 6.751361 6.757620 6.863587 6.873572 O 36 4.529004 5.172570 3.245629 4.757443 2.577941 3.561397 1 0 C 7 C 8 C 9 N 10 C 11 C 12 ------------------------------------------------------------------------------ C 7 0.000000 C 8 1.404529 0.000000 C 9 1.405838 2.412106 0.000000 N 10 2.418621 1.348067 2.805250 0.000000 C 11 2.438073 2.772877 1.411879 2.435998 0.000000 C 12 2.766880 2.327085 2.422651 1.353695 1.423070 0.000000 C 13 4.236981 3.627832 3.807781 2.370671 2.552935 1.474434 C 14 5.114500 4.571185 4.589492 3.374122 3.320360 2.517552 C 15 5.120341 4.399162 4.767929 3.133831 3.559238 2.520820 C 16 6.480916 5.852960 5.947164 4.579283 4.624188 3.799122 N 17 6.447768 5.685463 6.051402 4.378859 4.772046 3.779612 C 18 7.005818 6.277126 6.526513 4.941977 5.180641 4.247400 S 19 8.287653 8.870452 6.898687 8.315960 6.097794 6.981501 O 20 8.905165 9.319573 7.563613 8.605851 6.588451 7.257070 O 21 8.767110 9.330301 7.404139 8.767396 6.609674 7.453866 C 22 8.517010 7.755876 8.027764 6.412640 6.667293 5.760439 Cl 23 1.725418 2.726953 2.728307 3.995267 4.035193 4.491675 H 24 4.601635 4.948702 3.529255 4.454488 2.720241 3.363159 H 25 6.775463 7.250805 5.498420 6.691479 4.665399 5.435810 H 26 4.416660 4.921728 3.310376 4.598190 2.731494 3.583231 H 27 6.652406 7.232517 5.362012 6.787070 4.672099 5.573521 H 28 2.165455 1.079873 3.401195 2.067349 3.852157 3.285202 H 29 2.157666 3.395888 1.080762 3.885952 2.168766 3.413409 H 30 4.955236 4.561282 4.404096 3.558910 3.285265 2.747577 H 31 4.962059 4.244848 4.726448 3.138609 3.701068 2.748994 H 32 7.255246 6.670341 6.689329 5.446099 5.398811 4.679449 H 33 9.001575 8.252111 8.498701 6.919784 7.142251 6.264843 H 34 8.893491 8.002984 8.546562 6.659596 7.238505 6.195232 H 35 8.981240 8.331140 8.367922 7.010052 6.977585 6.225606 O 36 8.565091 9.327910 7.162694 8.948425 6.601171 7.663705 1 0 C 13 C 14 C 15 C 16 N 17 C 18 ------------------------------------------------------------------------------ C 13 0.000000 C 14 1.412976 0.000000 C 15 1.413590 2.411114 0.000000 C 16 2.437509 1.408152 2.751082 0.000000 N 17 2.439882 2.814947 1.349590 2.424517 0.000000 C 18 2.773586 2.419161 2.313214 1.409290 1.348892 0.000000 S 19 6.795377 6.620164 7.217862 6.904214 7.481768 7.324681 O 20 6.812982 6.368534 7.222004 6.398305 7.262378 6.862350 O 21 7.242648 7.279319 7.413263 7.497357 7.628964 7.659927 C 22 4.287373 3.820566 3.678203 2.543448 2.431435 1.514571 Cl 23 5.959668 6.801972 6.803665 8.180639 8.139791 8.724977 H 24 3.583534 3.177556 4.823614 4.225523 5.563031 5.299968 H 25 5.312198 4.762851 6.209871 5.272823 6.612158 6.185641 H 26 4.058712 4.951706 4.269044 5.826707 5.232937 5.908795 H 27 5.641160 6.089281 5.785844 6.622312 6.332323 6.710306 H 28 4.437469 5.352318 5.081282 6.562628 6.308908 6.929688 H 29 4.709061 5.392654 5.653168 6.725387 6.900429 7.341890 H 30 2.170549 1.080063 3.402412 2.160837 3.894971 3.403180 H 31 2.168698 3.400768 1.079815 3.830163 2.062218 3.270031 H 32 3.421010 2.166360 3.830775 1.080017 3.395945 2.174436 H 33 4.805648 4.036208 4.461270 2.637190 3.340209 2.156330 H 34 4.757781 4.476975 3.956642 3.307613 2.662001 2.149141 H 35 4.781514 4.407444 4.070148 3.199627 2.813926 2.161191 O 36 7.693191 7.501600 8.287224 7.942445 8.684599 8.515633 0 S 19 O 20 O 21 C 22 Cl 23 H 24 ------------------------------------------------------------------------------ S 19 0.000000 O 20 1.471353 0.000000 O 21 1.470961 2.477836 0.000000 C 22 8.027959 7.366652 8.284408 0.000000 Cl 23 9.468068 10.217473 9.935083 10.234518 0.000000 H 24 4.929010 5.027041 5.968445 6.575051 5.946822 0.000000 H 25 2.913894 2.795884 4.250634 7.116365 8.025039 2.473898 H 26 4.929258 5.796285 4.856493 7.163105 5.635535 4.315077 H 27 2.914447 4.016704 2.454206 7.658102 7.799292 4.974826 H 28 9.949645 10.384032 10.395761 8.359090 2.894908 5.940478 H 29 6.605621 7.422733 7.118080 8.818421 2.880612 3.728697 H 30 6.587862 6.331435 7.432079 4.699342 6.552829 2.516365 H 31 7.625007 7.797185 7.661078 4.493648 6.552173 5.465167 H 32 7.083643 6.382747 7.803691 2.770635 8.919297 4.482839 H 33 8.255831 7.440067 8.657654 1.090314 10.711854 6.672737 H 34 9.014639 8.407486 9.195063 1.089769 10.584619 7.423060 H 35 7.585531 6.900697 7.705586 1.090033 10.702898 6.850791 O 36 1.471367 2.477919 2.475595 9.306441 9.545270 5.256893 1 0 H 25 H 26 H 27 H 28 H 29 H 30 ------------------------------------------------------------------------------ H 25 0.000000 H 26 4.974613 0.000000 H 27 4.316863 2.473934 0.000000 H 28 8.289343 5.908955 8.266838 0.000000 H 29 5.382601 3.356219 5.134186 4.304573 0.000000 H 30 4.339638 5.264466 6.340247 5.354310 5.126653 0.000000 H 31 6.870475 4.049395 5.804141 4.856699 5.601470 4.315249 H 32 5.282625 6.662817 7.222205 7.364702 7.409438 2.495960 H 33 7.125631 7.848839 8.232839 8.850654 9.271639 4.732501 H 34 8.131300 7.757786 8.432933 8.493086 9.403185 5.400735 H 35 7.058969 7.069543 7.266059 9.004178 9.078090 5.291096 O 36 3.179171 5.604531 3.728542 10.401215 6.676074 7.292112 0 H 31 H 32 H 33 H 34 H 35 O 36 ------------------------------------------------------------------------------ H 31 0.000000 H 32 4.909465 0.000000 H 33 5.374518 2.420359 0.000000 H 34 4.619762 3.609782 1.768527 0.000000 H 35 4.784644 3.420265 1.764417 1.767218 0.000000 O 36 8.677595 8.075607 9.477884 10.306790 8.939031 0.000000 ALL CONVERGERS ARE NOW FORCED ON SHIFT=10, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET