******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.01 CALC'D. 18-Jun-93 * MMOK - APPLY MM CORRECTION TO CONH BARRIER * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * * * * CHARGE ON SYSTEM = 0 * * * * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * AM1 - THE AM1 HAMILTONIAN TO BE USED ***********************************************************************050BY050 XYZ AM1 CHARGE=0 MMOK 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 1.41384 * 1 3 C 1.51243 * 120.95715 * 1 2 4 N 1.45292 * 109.93710 * 62.24107 * 3 1 2 5 C 1.45899 * 119.17357 * -83.11039 * 4 3 1 6 N 1.45915 * 110.46599 * 66.04747 * 5 4 3 7 C 1.45221 * 119.22398 * -65.62936 * 6 5 4 8 C 1.55070 * 103.09110 * 175.52081 * 5 4 3 9 N 1.45870 * 103.04660 * -115.71100 * 8 5 4 10 C 1.45211 * 119.20643 * 175.83430 * 9 8 5 11 C 1.51164 * 109.62546 * -83.63286 * 10 9 8 12 C 1.41386 * 120.89672 * 62.55263 * 11 10 9 13 C 1.51290 * 120.99267 * 0.00000 * 12 11 10 14 N 1.45304 * 110.31082 * -62.40280 * 13 12 11 15 C 1.34697 * 111.76547 * 3.70835 * 9 8 5 16 O 1.22832 * 124.92308 * 173.17673 * 15 9 8 17 C 1.34744 * 128.57463 * 87.74033 * 4 3 1 18 O 1.22823 * 124.88114 * 2.64907 * 17 4 3 19 C 1.40846 * 119.17217 * 179.67283 * 1 2 3 20 C 1.40303 * 121.21018 * -0.02458 * 19 1 2 21 C 1.40188 * 119.60952 * -0.09492 * 20 19 1 22 C 1.40292 * 119.58962 * 0.08004 * 21 20 19 23 C 1.40853 * 119.09392 * -179.75324 * 12 11 10 24 C 1.40310 * 121.22427 * -0.03723 * 23 12 11 25 C 1.40182 * 119.63956 * 0.09457 * 24 23 12 26 C 1.40275 * 119.56781 * -0.03659 * 25 24 23 27 O 2.81976 * 122.02408 * -87.71842 * 18 17 4 28 O 2.81948 * 119.55319 * -88.34029 * 16 15 9 29 C 1.36162 * 125.44367 * -3.65220 * 27 18 17 30 C 1.40851 * 121.67207 * 1.30425 * 29 27 18 31 C 1.36175 * 128.65270 * -4.04483 * 28 16 15 32 C 1.40728 * 120.65056 * -176.98262 * 31 28 16 33 C 1.40233 * 120.89291 * 179.90727 * 32 31 28 34 C 1.40233 * 120.07014 * 0.00000 * 33 32 31 35 H 0.97107 * 15.10122 * -0.86586 * 27 18 17 36 H 0.97134 * 18.01893 * 1.61707 * 28 16 15 37 H 1.11405 * 111.35282 * -176.08524 * 3 1 2 38 H 1.11397 * 109.44822 * -59.68536 * 3 1 2 39 H 1.11589 * 113.13880 * -61.79473 * 5 4 3 40 H 1.11397 * 110.73015 * -38.49085 * 7 6 5 41 H 1.11406 * 109.63360 * -154.52361 * 7 6 5 42 H 1.11589 * 113.25240 * 121.68671 * 8 5 4 43 H 1.11396 * 110.89067 * 37.44169 * 10 9 8 44 H 1.11407 * 109.64824 * 153.73307 * 10 9 8 45 H 1.11404 * 111.26659 * 175.71488 * 13 12 11 46 H 1.11396 * 109.35037 * 59.54761 * 13 12 11 47 H 1.10257 * 120.13489 * -179.77280 * 19 1 2 48 H 1.10306 * 120.24094 * -179.84377 * 20 19 1 49 H 1.10306 * 120.15189 * -179.72756 * 21 20 19 50 H 1.10256 * 118.65702 * -179.79238 * 22 21 20 51 H 1.10256 * 120.11640 * 179.75170 * 23 12 11 52 H 1.10307 * 120.23119 * 179.85659 * 24 23 12 53 H 1.10305 * 120.16947 * 179.73879 * 25 24 23 54 H 1.10256 * 118.66530 * 179.68841 * 26 25 24 55 H 1.10229 * 118.60164 * 0.02916 * 30 29 27 56 H 1.10269 * 118.74954 * -0.07209 * 32 31 28 57 Cl 1.73466 * 119.96647 * -179.97909 * 33 32 31 58 H 1.10269 * 120.37492 * -179.99028 * 34 33 32 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.4138 0.0000 0.0000 3 C -0.7780 1.2970 0.0000 4 N -0.4873 2.0491 -1.2087 5 C 0.7094 2.8822 -1.2573 6 N 1.9099 2.0547 -1.2000 7 C 2.1915 1.2967 0.0062 8 C 0.7149 3.4042 -2.7176 9 N 1.9267 2.8130 -3.2741 10 C 2.2284 3.0075 -4.6811 11 C 1.4825 1.9841 -5.5065 12 C 0.0690 1.9542 -5.5217 13 C -0.7399 2.9446 -4.7132 14 N -0.4701 2.7778 -3.2952 15 C 2.5352 1.9972 -2.3917 16 O 3.5030 1.2844 -2.6446 17 C -1.0923 1.9747 -2.4104 18 O -2.0558 1.2582 -2.6686 19 C -0.6865 -1.2298 -0.0070 20 C 0.0069 -2.4495 -0.0145 21 C 1.4087 -2.4493 -0.0170 22 C 2.1013 -1.2292 -0.0104 23 C -0.5871 0.9809 -6.3002 24 C 0.1357 0.0464 -7.0570 25 C 1.5371 0.0760 -7.0404 26 C 2.1999 1.0408 -6.2673 27 O -1.7474 -1.4090 -3.5301 28 O 3.0893 -1.3204 -3.6412 29 C -0.5593 -2.0271 -3.7755 30 C 0.6706 -1.3669 -3.5872 31 C 1.9140 -1.9808 -3.8332 32 C 1.9055 -3.3133 -4.2860 33 C 0.6983 -3.9989 -4.4836 34 C -0.5232 -3.3584 -4.2299 35 H -1.5985 -0.4966 -3.2329 36 H 2.9279 -0.4210 -3.3117 37 H -1.8744 1.1124 0.0708 38 H -0.5141 1.8878 0.9068 39 H 0.7060 3.6995 -0.4975 40 H 1.9225 1.8848 0.9133 41 H 3.2873 1.1118 0.0848 42 H 0.6979 4.5177 -2.7874 43 H 1.9421 4.0323 -5.0108 44 H 3.3285 2.9365 -4.8417 45 H -1.8312 2.8254 -4.9028 46 H -0.4916 3.9796 -5.0419 47 H -1.7889 -1.2483 -0.0109 48 H -0.5470 -3.4034 -0.0225 49 H 1.9629 -3.4030 -0.0275 50 H 3.2037 -1.2470 -0.0160 51 H -1.6887 0.9397 -6.3211 52 H -0.3949 -0.7104 -7.6591 53 H 2.1142 -0.6572 -7.6287 54 H 3.3024 1.0473 -6.2610 55 H 0.6605 -0.3237 -3.2314 56 H 2.8687 -3.8124 -4.4836 57 Cl 0.7158 -5.6412 -5.0419 58 H -1.4754 -3.8928 -4.3834 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 89 INTERATOMIC DISTANCES 0 C 1 C 2 C 3 N 4 C 5 N 6 ------------------------------------------------------------------------------ C 1 0.000000 C 2 1.413839 0.000000 C 3 1.512434 2.546823 0.000000 N 4 2.428380 3.045313 1.452918 0.000000 C 5 3.223558 3.222458 2.511224 1.458992 0.000000 N 6 3.051110 2.430589 3.039510 2.397186 1.459147 0.000000 C 7 2.546417 1.512036 2.969523 3.036151 2.511399 1.452214 C 8 4.414112 4.411571 3.748844 2.357588 1.550700 2.356279 N 9 4.727025 4.346897 4.509248 3.267586 2.356640 2.208396 C 10 5.993638 5.623299 5.820396 4.511272 3.747676 3.623180 C 11 6.037851 5.853434 5.991917 4.728163 4.411269 4.328203 C 12 5.857709 6.009710 5.624795 4.349793 4.410879 4.698481 C 13 5.606449 5.960150 4.993010 3.625943 3.747950 4.489482 N 14 4.335384 4.703594 3.625721 2.210190 2.356881 3.252205 C 15 4.016971 3.311546 4.145781 3.246177 2.324500 1.347000 O 16 4.573311 3.606747 5.032045 4.309250 3.504523 2.284389 C 17 3.301893 3.998749 2.523481 1.347436 2.323570 3.237901 O 18 3.595909 4.554410 2.958970 2.284073 3.503631 4.303190 C 19 1.408461 2.433927 2.528446 3.497796 4.518909 4.353411 C 20 2.449535 2.824849 3.827827 4.680517 5.519527 5.031332 C 21 2.825550 2.449334 4.337800 5.024940 5.518334 4.683598 C 22 2.434456 1.408448 3.830434 4.345583 4.516215 3.497997 C 23 6.403053 6.682686 6.310986 5.203325 5.543123 5.779249 C 24 7.058497 7.171996 7.225005 6.213097 6.481314 6.440929 C 25 7.206622 7.041863 7.511149 6.480755 6.480973 6.177682 C 26 6.723222 6.401563 6.943514 5.816145 5.541821 5.175842 O 27 4.183322 4.943717 4.552308 4.351443 5.442034 5.549948 O 28 4.954319 4.220045 5.921535 5.482912 5.385907 4.329130 C 29 4.321652 4.717748 5.035092 4.817611 5.661478 5.421354 C 30 3.896972 3.910133 4.697138 4.320595 4.846146 4.352254 C 31 4.720235 4.343662 5.717036 5.375394 5.633412 4.818634 C 32 5.742675 5.439588 6.842900 6.629503 6.999086 6.191783 C 33 6.048237 6.050261 7.094234 6.979157 7.599881 6.992532 C 34 5.426306 5.737872 6.295223 6.194371 7.021454 6.663453 H 35 3.640515 4.446612 3.787040 3.436952 4.543733 4.790627 H 36 4.440438 3.665681 5.258586 4.710401 4.478076 3.409497 H 37 2.180727 3.471970 1.114053 2.106754 3.401814 4.101613 H 38 2.156455 2.846575 1.113965 2.121742 2.677570 3.215904 H 39 3.798948 3.799293 2.867339 2.157179 1.115894 2.155933 H 40 2.842998 2.155282 2.910754 3.215132 2.679223 2.120163 H 41 3.471282 2.180194 4.070415 4.098715 3.403137 2.106484 H 42 5.354117 5.356494 4.507891 3.160926 2.239674 3.170996 1 0 C 1 C 2 C 3 N 4 C 5 N 6 ------------------------------------------------------------------------------ H 43 6.718560 6.453408 6.323645 4.928606 4.114639 4.293480 H 44 6.568407 5.977533 6.556931 5.342941 4.439600 4.006492 H 45 5.947566 6.523072 5.242392 4.006916 4.443784 5.319772 H 46 6.442020 6.699894 5.718317 4.291934 4.119402 4.922629 H 47 2.181436 3.437462 2.738727 3.741858 4.985629 5.099478 H 48 3.447120 3.927899 4.706080 5.580282 6.527773 6.100241 H 49 3.928600 3.447076 5.440847 6.092906 6.525881 5.582425 H 50 3.437865 2.181474 4.725032 5.090188 4.981222 3.738573 H 51 6.609963 7.103927 6.396398 5.367653 5.930142 6.357598 H 52 7.702100 7.901776 7.927040 7.016501 7.423516 7.394414 H 53 7.943462 7.688913 8.389302 7.436970 7.422581 6.980259 H 54 7.155597 6.622936 7.477425 6.394652 5.926779 5.344840 H 55 3.314038 3.333803 3.890719 3.322500 3.765265 3.368130 H 56 6.547278 6.062515 7.714097 7.506355 7.738821 6.791497 Cl 57 7.599705 7.598045 8.705739 8.676453 9.325790 8.683977 H 58 6.045281 6.535782 6.828983 6.808944 7.774766 7.547657 1 0 C 7 C 8 N 9 C 10 C 11 C 12 ------------------------------------------------------------------------------ C 7 0.000000 C 8 3.747136 0.000000 N 9 3.623489 1.458703 0.000000 C 10 4.989947 2.510702 1.452110 0.000000 C 11 5.600483 3.222399 2.422434 1.511637 0.000000 C 12 5.957806 3.222193 3.039826 2.545382 1.413862 0.000000 C 13 5.794976 2.511953 3.033032 2.969112 2.547701 1.512903 N 14 4.491923 1.459456 2.397193 3.042272 3.054902 2.434407 C 15 2.521673 2.323635 1.346967 2.521184 3.287913 3.985076 O 16 2.957585 3.503214 2.284169 2.956529 3.572472 4.529774 C 17 4.133153 2.324480 3.250074 4.153262 4.026810 3.321032 O 18 5.019544 3.504866 4.317952 5.046264 4.593476 3.624850 C 19 3.829691 5.548361 5.817809 6.949725 6.728866 6.412509 C 20 4.336709 6.486355 6.481081 7.516072 7.210815 7.051636 C 21 3.826951 6.483577 6.210312 7.225091 7.056492 7.175426 C 22 2.527595 5.542503 5.198249 6.307302 6.396535 6.681259 C 23 6.898670 4.516919 4.339776 3.828295 2.433031 1.408531 C 24 7.461871 5.517343 5.017255 4.335043 2.823587 2.449824 C 25 7.181434 5.517171 4.672031 3.825902 2.448773 2.826560 C 26 6.278746 4.515683 3.489230 2.526809 1.408326 2.435388 O 27 5.944884 5.467109 5.602702 6.052898 5.084427 4.310115 O 28 4.578077 5.367681 4.309408 4.533558 4.120748 4.835412 C 29 5.737298 5.678151 5.464301 5.825702 4.822316 4.392589 C 30 4.724536 4.849915 4.375843 4.770676 3.946163 3.890279 C 31 5.055757 5.628573 4.826367 5.069678 4.325143 4.662597 C 32 6.305297 7.000103 6.209329 6.341369 5.452598 5.713702 C 33 7.101517 7.610792 7.026664 7.174271 6.120250 6.075630 C 34 6.854540 7.039337 6.708371 6.949818 5.847626 5.499413 H 35 5.298313 4.564309 4.835538 5.387136 4.562386 3.745082 H 36 3.808095 4.458953 3.385611 3.757543 3.562393 4.324226 H 37 4.070567 4.442008 5.341236 6.557827 6.567691 5.980101 H 38 2.912190 4.116499 4.928814 6.324527 6.717551 6.455197 H 39 2.869478 2.239586 3.159913 4.505404 5.351150 5.356638 H 40 1.113969 4.117056 4.289006 5.714149 6.435610 6.696973 H 41 1.114063 4.441384 4.003429 5.237305 5.939804 6.519233 H 42 4.517786 1.115887 2.157056 2.865155 3.798431 3.800431 H 43 5.719813 2.675707 2.122061 1.113956 2.156914 2.843937 H 44 5.242523 3.400277 2.106584 1.114070 2.181062 3.471580 H 45 6.528229 3.404777 4.095717 4.069688 3.471656 2.180047 H 46 6.315119 2.681259 3.214726 2.910893 2.845122 2.155599 H 47 4.724549 5.936346 6.399106 7.487434 7.166010 6.639028 H 48 5.439765 7.429518 7.438757 8.396706 7.950921 7.702198 H 49 4.705325 7.425027 7.012837 7.925985 7.698762 7.903983 H 50 2.737755 5.926708 5.359954 6.388693 6.599091 7.098362 H 51 7.430993 4.983641 5.085838 4.723299 3.436710 2.181299 H 52 8.335197 6.525312 6.085466 5.438102 3.926641 3.447294 1 0 C 7 C 8 N 9 C 10 C 11 C 12 ------------------------------------------------------------------------------ H 53 7.881368 6.524712 5.571380 4.704411 3.446633 3.929599 H 54 6.369783 4.980565 3.732537 2.737149 2.181552 3.438639 H 55 3.930925 3.763515 3.382953 3.956935 3.343321 3.283956 H 56 6.835245 7.735436 6.800487 6.852788 6.047109 6.493853 Cl 57 8.706023 9.339167 8.721482 8.787356 7.677765 7.637966 H 58 7.723142 7.798608 7.600894 7.837198 6.674470 6.153767 1 0 C 13 N 14 C 15 O 16 C 17 O 18 ------------------------------------------------------------------------------ C 13 0.000000 N 14 1.453045 0.000000 C 15 4.124681 3.233789 0.000000 O 16 5.003763 4.294111 1.228322 0.000000 C 17 2.523445 1.347191 3.627550 4.652767 0.000000 O 18 2.959080 2.283952 4.658312 5.558965 1.228228 0.000000 C 19 6.290983 5.188438 5.145821 5.552560 4.026130 3.892134 C 20 7.192467 6.189928 5.640599 5.751791 5.149953 5.004539 C 21 7.467552 6.449715 5.165158 5.023042 5.617370 5.725274 C 22 6.899985 5.784346 4.033454 3.901635 5.120961 5.525821 C 23 2.529465 3.503260 5.104716 5.494082 4.046426 3.927147 C 24 3.828870 4.688239 5.597197 5.686924 5.178626 5.052726 C 25 4.339296 5.035404 5.128087 4.964646 5.652946 5.780953 C 26 3.831749 4.356582 4.005920 3.857616 5.156212 5.577564 O 27 4.622638 4.383635 5.589168 5.967096 3.623897 2.819764 O 28 5.831099 5.439132 3.588114 2.819476 5.464236 5.836667 C 29 5.062605 4.829732 5.261742 5.361725 4.261764 3.775990 C 30 4.674068 4.308802 4.027843 3.992651 3.957216 3.894672 C 31 5.663725 5.349633 4.276533 3.820992 5.168057 5.254243 C 32 6.807498 6.612639 5.673273 5.136661 6.361426 6.261493 C 33 7.094610 6.978650 6.610855 6.257976 6.571802 6.206131 C 34 6.325257 6.207274 6.435475 6.346650 5.663676 5.108789 H 35 3.843231 3.463965 4.900400 5.435441 2.653358 1.899157 H 36 5.171473 4.666825 2.616923 1.919441 4.765897 5.298183 H 37 5.246995 4.009456 5.127462 6.026589 2.740752 2.749268 H 38 5.722915 4.295405 4.493327 5.395746 3.368268 3.944138 H 39 4.520160 3.171634 3.135499 4.273846 3.141209 4.277922 H 40 6.314191 4.922755 3.363157 3.939180 4.488187 5.389761 H 41 6.526759 5.321501 2.735469 2.743405 5.113845 6.012620 H 42 2.872359 2.156212 3.144066 4.282899 3.132666 4.268681 H 43 2.909384 3.214891 3.369443 3.947939 4.494754 5.400434 H 44 4.070458 4.104446 2.741199 2.754413 5.136110 6.044023 H 45 1.114041 2.106957 5.104575 5.993988 2.735299 2.738327 H 46 1.113957 2.120317 4.484953 5.382179 3.362327 3.935180 H 47 6.386894 5.360550 5.907561 6.430890 4.078083 3.662893 H 48 7.895331 6.994524 6.654238 6.727109 5.909575 5.568473 H 49 8.339842 7.402691 5.922728 5.585095 6.628126 6.697150 H 50 7.428660 6.359956 4.076217 3.661615 5.879438 6.401119 H 51 2.739655 3.744387 5.865191 6.371055 4.089174 3.684768 H 52 4.707066 5.587231 6.607736 6.657220 5.936778 5.615973 H 53 5.442336 6.103883 5.886375 5.526301 6.666280 6.757237 H 54 4.726091 5.101253 4.057378 3.629654 5.916135 6.454502 H 55 3.852117 3.301813 3.099417 3.318262 3.004841 3.193317 H 56 7.663699 7.482753 6.183787 5.455499 7.312926 7.297683 Cl 57 8.714525 8.679692 8.287218 7.840874 8.258094 7.804846 H 58 6.884799 6.833211 7.398949 7.390056 6.202272 5.459897 1 0 C 19 C 20 C 21 C 22 C 23 C 24 ------------------------------------------------------------------------------ C 19 0.000000 C 20 1.403031 0.000000 C 21 2.424328 1.401876 0.000000 C 22 2.787834 2.423984 1.402917 0.000000 C 23 6.670887 7.185399 7.431502 7.188461 0.000000 C 24 7.211620 7.472837 7.576962 7.426046 1.403098 0.000000 C 25 7.491188 7.621212 7.464638 7.172371 2.424707 1.401820 C 26 7.257962 7.489247 7.202222 6.656701 2.787902 2.423521 O 27 3.683682 4.064413 4.835805 5.218562 3.838125 4.254868 O 28 5.241385 4.891737 4.151281 3.763947 5.087424 4.717978 C 29 3.854037 3.826790 4.263524 4.678873 3.927164 3.943438 C 30 3.831240 3.791667 3.802952 3.854834 3.801886 3.784603 C 31 4.686847 4.294102 3.877862 3.900521 4.594945 4.202975 C 32 5.419316 4.753572 4.383723 4.760495 5.358189 4.700879 C 33 5.442896 4.780307 4.780795 5.445094 5.454402 4.827361 C 34 4.731857 4.344739 4.723040 5.406093 4.808289 4.474318 H 35 3.431539 4.092553 4.816440 4.960837 3.551627 4.233978 H 36 4.963826 4.849659 4.156548 3.497935 4.822002 4.694902 H 37 2.627292 4.029018 4.844749 4.614702 6.501076 7.482203 H 38 3.253313 4.464534 4.833305 4.171016 7.264158 8.199724 H 39 5.145608 6.207387 6.207385 5.145510 6.537076 7.529750 H 40 4.165904 4.828705 4.462445 3.253018 7.690885 8.372492 H 41 4.613355 4.842941 4.027495 2.626057 7.469741 7.878709 H 42 6.533083 7.530507 7.531212 6.535207 5.147822 6.207947 H 43 7.722492 8.409613 8.199565 7.260397 4.167835 4.830938 H 44 7.540066 7.958890 7.481257 6.496223 4.613478 4.842996 H 45 6.459365 7.422816 7.886047 7.472633 2.627261 4.028944 H 46 7.247467 8.176571 8.377992 7.692284 3.253421 4.463697 H 47 1.102566 2.160495 3.415766 3.890282 6.780001 7.418118 H 48 2.178101 1.103061 2.176078 3.426457 7.657152 7.864547 H 49 3.426756 2.176110 1.103062 2.178185 8.066472 8.040627 H 50 3.890281 3.415522 2.160415 1.102558 7.669735 7.788552 H 51 6.751225 7.357656 7.798773 7.674262 1.102565 2.160604 H 52 7.675223 7.850208 8.042260 8.062467 2.178062 1.103066 H 53 8.140127 8.101171 7.851522 7.639780 3.427148 2.176239 H 54 7.759433 7.880775 7.402609 6.759821 3.890354 3.415211 H 55 3.609964 3.910801 3.925536 3.642923 3.560336 3.879169 H 56 6.272924 5.479119 4.892854 5.222236 6.182108 5.383485 Cl 57 6.839334 5.996987 5.993087 6.833774 6.865319 6.061814 H 58 5.183341 4.834042 5.428408 6.245908 5.311872 5.026069 1 0 C 25 C 26 O 27 O 28 C 29 C 30 ------------------------------------------------------------------------------ C 25 0.000000 C 26 1.402748 0.000000 O 27 5.031494 5.392158 0.000000 O 28 3.989162 3.641746 4.838795 0.000000 C 29 4.413327 4.820181 1.361623 3.718813 0.000000 C 30 3.841534 3.913927 2.419067 2.419731 1.408509 0.000000 C 31 3.828672 3.890605 3.718207 1.361748 2.474404 1.408352 C 32 4.382913 4.792730 4.188289 2.405977 2.826667 2.408626 C 33 4.883237 5.552931 3.687588 3.687952 2.443504 2.780529 C 34 4.892768 5.560515 2.406004 4.189283 1.407170 2.409169 H 35 4.965596 5.098937 0.971066 4.777087 1.927937 2.455988 H 36 4.010497 3.376690 4.783604 0.971338 3.867239 2.462995 H 37 7.954968 7.535022 4.397706 6.658446 5.136171 5.099519 H 38 8.405193 7.716899 5.663514 6.630288 6.103486 5.673875 H 39 7.525194 6.526114 6.427419 6.384453 6.718619 5.934297 H 40 8.165835 7.235324 6.637853 5.690129 6.591473 5.691725 H 41 7.409761 6.444912 6.691096 4.453991 6.289021 5.145439 H 42 6.206485 5.143392 6.454229 6.366377 6.737344 5.938837 H 43 4.464931 3.254947 6.738901 5.642980 6.670797 5.726730 H 44 4.028100 2.626750 6.809478 4.429366 6.394477 5.211335 H 45 4.844967 4.614797 4.452115 6.556656 5.141521 5.056218 H 46 4.831918 4.169213 5.735823 6.547830 6.139131 5.661481 H 47 7.888597 7.764863 3.523072 6.081206 4.036206 4.342042 H 48 8.105552 8.142056 4.209675 5.536805 3.997401 4.282116 H 49 7.840011 7.664110 5.478238 4.320304 4.722574 4.299700 H 50 7.339598 6.732021 6.073613 3.627755 5.376144 4.380036 H 51 3.416056 3.890346 3.648241 5.926143 4.069095 4.285000 H 52 2.175815 3.425932 4.400699 5.353058 4.104005 4.259882 H 53 1.103051 2.178069 5.681187 4.158212 4.885787 4.349849 H 54 2.160358 1.102562 6.244389 3.537573 5.526520 4.461409 H 55 3.928965 3.667225 2.657997 2.657133 2.164584 1.102287 H 56 4.840470 5.213678 5.290980 2.639829 3.929356 3.408159 Cl 57 6.111867 6.953606 5.124907 5.124863 4.036203 4.515186 H 58 5.646842 6.434108 2.640392 5.291972 2.165574 3.408723 1 0 C 31 C 32 C 33 C 34 H 35 H 36 ------------------------------------------------------------------------------ C 31 0.000000 C 32 1.407282 0.000000 C 33 2.444073 1.402335 0.000000 C 34 2.827539 2.429767 1.402328 0.000000 H 35 3.860199 4.617455 4.370993 3.215656 0.000000 H 36 1.932150 3.218687 4.375630 4.624052 4.527749 0.000000 H 37 6.257885 7.270173 7.313411 6.349007 3.685017 6.070808 H 38 6.582517 7.737590 8.073337 7.342224 4.898766 5.913865 H 39 6.697152 8.060369 8.669093 8.078061 5.513581 5.462103 H 40 6.121467 7.352032 8.077286 7.741134 5.937966 4.917118 H 41 5.177024 6.371400 7.327539 7.288341 6.120908 3.743691 H 42 6.693574 8.064026 8.683874 8.099718 5.533104 5.444125 H 43 6.127467 7.381382 8.144057 7.830101 6.017275 4.867299 H 44 5.215192 6.433783 7.426050 7.405136 6.216912 3.711310 H 45 6.186305 7.212950 7.290046 6.356347 3.725361 5.976574 H 46 6.540241 7.713861 8.086033 7.382881 4.953192 5.835368 H 47 5.371993 6.015745 5.810049 4.884120 3.313976 5.816239 H 48 4.754090 4.919336 4.669716 4.207675 4.456601 5.638148 H 49 4.063074 4.259852 4.670286 4.882971 5.604067 4.539818 H 50 4.095484 4.918086 5.814592 6.008738 5.828607 3.408844 H 51 5.262981 5.928586 5.784797 4.919891 3.407095 5.676395 H 52 4.645721 4.842020 4.700362 4.334505 4.591912 5.479484 H 53 4.024656 4.274592 4.802446 5.079766 5.756119 4.399342 H 54 4.122070 4.986653 5.950205 6.178272 5.964240 3.315727 H 55 2.163241 3.405838 3.882816 3.406965 2.265567 2.270973 H 56 2.165445 1.102694 2.178418 3.431525 5.702193 3.588708 Cl 57 4.036619 2.721338 1.734657 2.721291 5.924131 5.927649 H 58 3.930226 3.431642 2.178596 1.102692 3.587942 5.708931 1 0 H 37 H 38 H 39 H 40 H 41 H 42 ------------------------------------------------------------------------------ H 37 0.000000 H 38 1.774915 0.000000 H 39 3.697881 2.596723 0.000000 H 40 3.965196 2.436672 2.600691 0.000000 H 41 5.161696 3.965941 3.701139 1.773822 0.000000 H 42 5.136402 4.693895 2.431688 4.703979 5.153168 0.000000 H 43 6.993844 6.756415 4.691240 6.301337 6.025309 2.593594 H 44 7.384461 6.993603 5.131402 6.016862 5.253735 3.693289 H 45 5.260553 6.030339 5.158244 6.985857 7.349285 3.706094 H 46 6.022721 6.305786 4.707838 6.758743 6.984823 2.605212 H 47 2.363621 3.507470 5.562538 4.944225 5.598899 6.865886 H 48 4.707687 5.372242 7.228128 5.910915 5.924567 8.481628 H 49 5.926416 5.916114 7.228082 5.370905 4.706343 8.482612 H 50 5.600061 4.949793 5.562174 3.508963 2.362423 6.869611 H 51 6.397000 7.383863 6.874982 8.140737 8.113405 5.566483 H 52 8.078545 8.952029 8.482126 9.251560 8.766291 7.229145 H 53 8.849995 9.286502 8.474474 8.914254 8.000265 7.226584 H 54 8.178941 8.163884 6.855102 7.353597 6.346140 5.558135 H 55 4.403666 4.836818 4.864360 4.862993 4.467495 4.861906 H 56 8.215419 8.543549 8.774654 7.904427 6.730092 8.773865 Cl 57 8.857705 9.673892 10.387404 9.672624 8.859913 10.406042 H 58 6.712039 7.894671 8.803492 8.542958 8.227732 8.832210 0 H 43 H 44 H 45 H 46 H 47 H 48 ------------------------------------------------------------------------------ H 43 0.000000 H 44 1.775322 0.000000 H 45 3.963039 5.161268 0.000000 H 46 2.434405 3.965021 1.773720 0.000000 H 47 8.173367 8.187632 6.366111 7.370546 0.000000 H 48 9.293415 8.856517 8.016450 8.927781 2.487326 0.000000 H 49 8.950831 8.076529 8.772490 9.255885 4.326574 2.509951 H 50 7.376359 6.387826 8.112654 8.138304 4.992639 4.326424 H 51 4.946148 5.599030 2.363878 3.508684 6.679538 7.735492 H 52 5.913422 5.924673 4.707611 5.371684 7.792775 8.098910 H 53 5.373545 4.707104 5.926607 5.914506 8.579874 8.513341 H 54 3.510570 2.363072 5.600025 4.947638 8.381828 8.575822 H 55 4.876884 4.510072 4.349580 4.808722 4.150399 4.608565 H 56 7.916872 6.774042 8.144024 8.504047 6.947906 5.633446 Cl 57 9.750957 8.968970 8.842469 9.696238 7.133140 5.638813 H 58 8.653381 8.362282 6.747646 7.960947 5.119637 4.485408 1 0 H 49 H 50 H 51 H 52 H 53 H 54 ------------------------------------------------------------------------------ H 49 0.000000 H 50 2.487540 0.000000 H 51 8.473698 8.274797 0.000000 H 52 8.429207 8.464935 2.487309 0.000000 H 53 8.083379 7.712857 4.326867 2.509848 0.000000 H 54 7.775328 6.653802 4.992707 4.326064 2.487576 0.000000 H 55 4.630686 4.202289 4.081846 4.568147 4.643362 4.247133 H 56 4.565698 5.162697 6.835864 5.509773 4.518434 5.192689 Cl 57 5.631087 7.124433 7.122215 5.691785 5.786783 7.274077 H 58 5.571075 6.925985 5.210874 4.693129 5.821192 7.124473 0 H 55 H 56 Cl 57 H 58 ------------------------------------------------------ H 55 0.000000 H 56 4.314558 0.000000 Cl 57 5.617472 2.879343 0.000000 H 58 4.315980 4.346028 2.879580 0.000000 CYCLE: 1 TIME: 67.03 TIME LEFT: 3481.7 GRAD.: 168.025 HEAT:-6.048837 CYCLE: 2 TIME: 42.76 TIME LEFT: 3439.0 GRAD.: 154.963 HEAT:-9.826560 CYCLE: 3 TIME: 43.46 TIME LEFT: 3395.5 GRAD.: 131.440 HEAT:-11.86818 CYCLE: 4 TIME: 43.42 TIME LEFT: 3352.1 GRAD.: 98.626 HEAT:-14.84478 CYCLE: 5 TIME: 43.34 TIME LEFT: 3308.7 GRAD.: 100.290 HEAT:-16.00004 CYCLE: 6 TIME: 41.37 TIME LEFT: 3267.4 GRAD.: 92.407 HEAT:-17.80175 CYCLE: 7 TIME: 43.26 TIME LEFT: 3224.1 GRAD.: 81.163 HEAT:-19.64026 CYCLE: 8 TIME: 43.44 TIME LEFT: 3180.7 GRAD.: 72.939 HEAT:-20.48933 CYCLE: 9 TIME: 43.01 TIME LEFT: 3137.7 GRAD.: 62.681 HEAT:-21.21693 CYCLE: 10 TIME: 43.83 TIME LEFT: 3093.8 GRAD.: 47.249 HEAT:-22.15183 CYCLE: 11 TIME: 44.19 TIME LEFT: 3049.6 GRAD.: 43.110 HEAT:-22.38357 CYCLE: 12 TIME: 43.46 TIME LEFT: 3006.2 GRAD.: 44.183 HEAT:-22.68770 CYCLE: 13 TIME: 43.15 TIME LEFT: 2963.0 GRAD.: 41.652 HEAT:-23.22518 CYCLE: 14 TIME: 45.02 TIME LEFT: 2918.0 GRAD.: 41.440 HEAT:-23.48526 CYCLE: 15 TIME: 39.57 TIME LEFT: 2878.5 GRAD.: 44.718 HEAT:-23.86176 CYCLE: 16 TIME: 40.76 TIME LEFT: 2837.7 GRAD.: 38.888 HEAT:-24.30881 CYCLE: 17 TIME: 27.94 TIME LEFT: 2809.7 GRAD.: 49.879 HEAT:-24.35283 CYCLE: 18 TIME: 39.27 TIME LEFT: 2770.5 GRAD.: 38.030 HEAT:-24.92959 CYCLE: 19 TIME: 27.84 TIME LEFT: 2742.6 GRAD.: 34.304 HEAT:-24.76379 CYCLE: 20 TIME: 27.94 TIME LEFT: 2714.7 GRAD.: 23.275 HEAT:-25.49095 CYCLE: 21 TIME: 39.66 TIME LEFT: 2675.0 GRAD.: 22.090 HEAT:-25.68536 CYCLE: 22 TIME: 40.04 TIME LEFT: 2635.0 GRAD.: 24.188 HEAT:-25.79821 CYCLE: 23 TIME: 27.74 TIME LEFT: 2607.3 GRAD.: 38.345 HEAT:-25.87881 CYCLE: 24 TIME: 26.76 TIME LEFT: 2580.5 GRAD.: 25.440 HEAT:-26.36556 CYCLE: 25 TIME: 28.08 TIME LEFT: 2552.4 GRAD.: 31.216 HEAT:-26.46730 CYCLE: 26 TIME: 27.99 TIME LEFT: 2524.4 GRAD.: 23.804 HEAT:-26.69785 CYCLE: 27 TIME: 27.82 TIME LEFT: 2496.6 GRAD.: 25.806 HEAT:-26.94860 CYCLE: 28 TIME: 27.59 TIME LEFT: 2469.0 GRAD.: 14.536 HEAT:-27.21325 CYCLE: 29 TIME: 28.00 TIME LEFT: 2441.0 GRAD.: 13.581 HEAT:-27.31789 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 30 TIME: 28.11 TIME LEFT: 2412.9 GRAD.: 11.424 HEAT:-27.37120 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 31 TIME: 27.79 TIME LEFT: 2385.1 GRAD.: 11.134 HEAT:-27.41232 TEST ON GRADIENT SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 32 TIME: 69.54 TIME LEFT: 2315.6 GRAD.: 12.590 HEAT:-27.41688 HEAT OF FORMATION TEST SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 CYCLE: 33 TIME: 68.12 TIME LEFT: 2247.5 GRAD.: 13.042 HEAT:-27.41885 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 1.00 THERE HAVE BEEN 3 ATTEMPTS TO REDUCE THE GRADIENT. DURING THESE ATTEMPTS THE ENERGY DROPPED BY LESS THAN 0.3 KCAL/MOLE FURTHER CALCULATION IS NOT JUSTIFIED AT THIS TIME. TO CONTINUE, START AGAIN WITH THE WORD "PRECISE" ------------------------------------------------------------------------------- XYZ AM1 CHARGE=0 MMOK GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED SCF FIELD WAS ACHIEVED AM1 CALCULATION VERSION 6.01 18-Jun-93 FINAL HEAT OF FORMATION = -27.41944 KCAL TOTAL ENERGY = -6126.56611 EV ELECTRONIC ENERGY = -57978.21575 EV CORE-CORE REPULSION = 51851.64963 EV GRADIENT NORM = 12.96801 IONIZATION POTENTIAL = 8.79687 NO. OF FILLED LEVELS = 89 MOLECULAR WEIGHT = 490.945 SCF CALCULATIONS = 61 COMPUTATION TIME = 23 MINUTES AND 33.132 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 1 C CARTESIAN X -0.717688 1.327066 KCAL/ANGSTROM 2 1 C CARTESIAN Y -0.300954 0.363245 KCAL/ANGSTROM 3 1 C CARTESIAN Z 2.989799 -0.035437 KCAL/ANGSTROM 4 2 C CARTESIAN X 0.684196 -0.534881 KCAL/ANGSTROM 5 2 C CARTESIAN Y -0.300193 -0.162472 KCAL/ANGSTROM 6 2 C CARTESIAN Z 2.989292 -0.777339 KCAL/ANGSTROM 7 3 C CARTESIAN X -1.524250 0.607697 KCAL/ANGSTROM 8 3 C CARTESIAN Y 0.967718 0.842530 KCAL/ANGSTROM 9 3 C CARTESIAN Z 2.954531 1.302220 KCAL/ANGSTROM 10 4 N CARTESIAN X -1.270407 -0.290329 KCAL/ANGSTROM 11 4 N CARTESIAN Y 1.893987 -0.610468 KCAL/ANGSTROM 12 4 N CARTESIAN Z 1.889891 -0.442327 KCAL/ANGSTROM 13 5 C CARTESIAN X -0.016861 -0.598541 KCAL/ANGSTROM 14 5 C CARTESIAN Y 2.634162 -1.220360 KCAL/ANGSTROM 15 5 C CARTESIAN Z 1.794857 -0.263448 KCAL/ANGSTROM 16 6 N CARTESIAN X 1.242130 0.265550 KCAL/ANGSTROM 17 6 N CARTESIAN Y 1.904757 -0.837693 KCAL/ANGSTROM 18 6 N CARTESIAN Z 1.911143 0.111236 KCAL/ANGSTROM 19 7 C CARTESIAN X 1.487412 -0.715831 KCAL/ANGSTROM 20 7 C CARTESIAN Y 0.970525 0.400055 KCAL/ANGSTROM 21 7 C CARTESIAN Z 2.970578 1.033082 KCAL/ANGSTROM 22 8 C CARTESIAN X -0.005651 0.480166 KCAL/ANGSTROM 23 8 C CARTESIAN Y 3.186759 -0.233417 KCAL/ANGSTROM 24 8 C CARTESIAN Z 0.250402 -0.424250 KCAL/ANGSTROM 25 9 N CARTESIAN X 1.263478 0.033435 KCAL/ANGSTROM 26 9 N CARTESIAN Y 2.702155 -0.128609 KCAL/ANGSTROM 27 9 N CARTESIAN Z -0.282727 -0.093078 KCAL/ANGSTROM 28 10 C CARTESIAN X 1.525079 -0.552720 KCAL/ANGSTROM 29 10 C CARTESIAN Y 2.654902 -0.518322 KCAL/ANGSTROM 30 10 C CARTESIAN Z -1.692609 0.223308 KCAL/ANGSTROM 31 11 C CARTESIAN X 0.749508 -0.210697 KCAL/ANGSTROM 32 11 C CARTESIAN Y 1.664459 0.479164 KCAL/ANGSTROM 33 11 C CARTESIAN Z -2.515705 -1.346468 KCAL/ANGSTROM 34 12 C CARTESIAN X -0.651766 0.530484 KCAL/ANGSTROM 35 12 C CARTESIAN Y 1.633283 1.497140 KCAL/ANGSTROM 36 12 C CARTESIAN Z -2.524078 0.834548 KCAL/ANGSTROM 37 13 C CARTESIAN X -1.482996 1.209497 KCAL/ANGSTROM 38 13 C CARTESIAN Y 2.597069 0.111760 KCAL/ANGSTROM 39 13 C CARTESIAN Z -1.725106 -1.246297 KCAL/ANGSTROM 40 14 N CARTESIAN X -1.250333 0.792271 KCAL/ANGSTROM 41 14 N CARTESIAN Y 2.670502 0.439348 KCAL/ANGSTROM 42 14 N CARTESIAN Z -0.311244 -0.793983 KCAL/ANGSTROM 43 15 C CARTESIAN X 1.871988 -3.692840 KCAL/ANGSTROM 44 15 C CARTESIAN Y 1.805631 1.125257 KCAL/ANGSTROM 45 15 C CARTESIAN Z 0.639905 0.616938 KCAL/ANGSTROM 46 16 O CARTESIAN X 2.892983 2.482574 KCAL/ANGSTROM 47 16 O CARTESIAN Y 1.128982 -0.649582 KCAL/ANGSTROM 48 16 O CARTESIAN Z 0.403513 -0.369113 KCAL/ANGSTROM 49 17 C CARTESIAN X -1.876741 2.700699 KCAL/ANGSTROM 50 17 C CARTESIAN Y 1.783902 0.404024 KCAL/ANGSTROM 51 17 C CARTESIAN Z 0.608923 0.196291 KCAL/ANGSTROM 52 18 O CARTESIAN X -2.897465 -2.368745 KCAL/ANGSTROM 53 18 O CARTESIAN Y 1.110143 -0.277816 KCAL/ANGSTROM 54 18 O CARTESIAN Z 0.363040 -0.031683 KCAL/ANGSTROM 55 19 C CARTESIAN X -1.407942 -0.760816 KCAL/ANGSTROM 56 19 C CARTESIAN Y -1.513463 -0.711685 KCAL/ANGSTROM 57 19 C CARTESIAN Z 3.109592 -0.121790 KCAL/ANGSTROM 58 20 C CARTESIAN X -0.712478 -1.423846 KCAL/ANGSTROM 59 20 C CARTESIAN Y -2.713228 1.140454 KCAL/ANGSTROM 60 20 C CARTESIAN Z 3.241909 -0.021102 KCAL/ANGSTROM 61 21 C CARTESIAN X 0.681682 -1.263433 KCAL/ANGSTROM 62 21 C CARTESIAN Y -2.716160 -5.358915 KCAL/ANGSTROM 63 21 C CARTESIAN Z 3.237362 1.079685 KCAL/ANGSTROM 64 22 C CARTESIAN X 1.376479 2.442500 KCAL/ANGSTROM 65 22 C CARTESIAN Y -1.510982 5.191937 KCAL/ANGSTROM 66 22 C CARTESIAN Z 3.103020 -0.614919 KCAL/ANGSTROM 67 23 C CARTESIAN X -1.315430 -0.275209 KCAL/ANGSTROM 68 23 C CARTESIAN Y 0.711614 -1.226857 KCAL/ANGSTROM 69 23 C CARTESIAN Z -3.345057 -1.396561 KCAL/ANGSTROM 70 24 C CARTESIAN X -0.594986 -0.543089 KCAL/ANGSTROM 71 24 C CARTESIAN Y -0.170416 -0.086108 KCAL/ANGSTROM 72 24 C CARTESIAN Z -4.147090 0.999199 KCAL/ANGSTROM 73 25 C CARTESIAN X 0.798929 -0.113054 KCAL/ANGSTROM 74 25 C CARTESIAN Y -0.137587 -1.464966 KCAL/ANGSTROM 75 25 C CARTESIAN Z -4.140746 -0.461295 KCAL/ANGSTROM 76 26 C CARTESIAN X 1.466646 0.453206 KCAL/ANGSTROM 77 26 C CARTESIAN Y 0.777931 1.191187 KCAL/ANGSTROM 78 26 C CARTESIAN Z -3.328032 0.782243 KCAL/ANGSTROM 79 27 O CARTESIAN X -2.486657 0.359638 KCAL/ANGSTROM 80 27 O CARTESIAN Y -1.802956 -1.027800 KCAL/ANGSTROM 81 27 O CARTESIAN Z -0.587955 -0.270052 KCAL/ANGSTROM 82 28 O CARTESIAN X 2.387065 0.153283 KCAL/ANGSTROM 83 28 O CARTESIAN Y -1.728989 0.460484 KCAL/ANGSTROM 84 28 O CARTESIAN Z -0.679484 0.106615 KCAL/ANGSTROM 85 29 C CARTESIAN X -1.250993 -1.587928 KCAL/ANGSTROM 86 29 C CARTESIAN Y -2.353433 1.024886 KCAL/ANGSTROM 87 29 C CARTESIAN Z -0.808534 0.846892 KCAL/ANGSTROM 88 30 C CARTESIAN X -0.051886 -0.693295 KCAL/ANGSTROM 89 30 C CARTESIAN Y -1.656023 1.893944 KCAL/ANGSTROM 90 30 C CARTESIAN Z -0.603633 0.413502 KCAL/ANGSTROM 91 31 C CARTESIAN X 1.160251 1.825127 KCAL/ANGSTROM 92 31 C CARTESIAN Y -2.316691 -0.904526 KCAL/ANGSTROM 93 31 C CARTESIAN Z -0.853306 -0.320114 KCAL/ANGSTROM 94 32 C CARTESIAN X 1.185023 0.911464 KCAL/ANGSTROM 95 32 C CARTESIAN Y -3.645457 1.797054 KCAL/ANGSTROM 96 32 C CARTESIAN Z -1.307965 0.417061 KCAL/ANGSTROM 97 33 C CARTESIAN X -0.027670 0.280588 KCAL/ANGSTROM 98 33 C CARTESIAN Y -4.306463 -0.222040 KCAL/ANGSTROM 99 33 C CARTESIAN Z -1.504404 -0.017527 KCAL/ANGSTROM 100 34 C CARTESIAN X -1.252698 -1.148085 KCAL/ANGSTROM 101 34 C CARTESIAN Y -3.683296 1.414291 KCAL/ANGSTROM 102 34 C CARTESIAN Z -1.264485 0.143937 KCAL/ANGSTROM 103 35 H CARTESIAN X -2.373438 0.012352 KCAL/ANGSTROM 104 35 H CARTESIAN Y -0.890155 0.262037 KCAL/ANGSTROM 105 35 H CARTESIAN Z -0.274310 0.218142 KCAL/ANGSTROM 106 36 H CARTESIAN X 2.260989 0.319077 KCAL/ANGSTROM 107 36 H CARTESIAN Y -0.827322 -0.755094 KCAL/ANGSTROM 108 36 H CARTESIAN Z -0.343465 -0.142063 KCAL/ANGSTROM 109 37 H CARTESIAN X -2.625894 -0.774302 KCAL/ANGSTROM 110 37 H CARTESIAN Y 0.712431 0.036430 KCAL/ANGSTROM 111 37 H CARTESIAN Z 2.903201 -0.017807 KCAL/ANGSTROM 112 38 H CARTESIAN X -1.327824 0.162445 KCAL/ANGSTROM 113 38 H CARTESIAN Y 1.517414 -1.178696 KCAL/ANGSTROM 114 38 H CARTESIAN Z 3.922418 -0.342018 KCAL/ANGSTROM 115 39 H CARTESIAN X -0.026039 0.050832 KCAL/ANGSTROM 116 39 H CARTESIAN Y 3.474354 0.249540 KCAL/ANGSTROM 117 39 H CARTESIAN Z 2.544356 0.721255 KCAL/ANGSTROM 118 40 H CARTESIAN X 1.284088 0.067867 KCAL/ANGSTROM 119 40 H CARTESIAN Y 1.510169 -1.129784 KCAL/ANGSTROM 120 40 H CARTESIAN Z 3.943737 0.462504 KCAL/ANGSTROM 121 41 H CARTESIAN X 2.589987 0.535476 KCAL/ANGSTROM 122 41 H CARTESIAN Y 0.718348 0.167882 KCAL/ANGSTROM 123 41 H CARTESIAN Z 2.926714 0.007164 KCAL/ANGSTROM 124 42 H CARTESIAN X -0.019640 -0.003206 KCAL/ANGSTROM 125 42 H CARTESIAN Y 4.311044 0.185405 KCAL/ANGSTROM 126 42 H CARTESIAN Z 0.207642 0.022251 KCAL/ANGSTROM 127 43 H CARTESIAN X 1.311291 0.182543 KCAL/ANGSTROM 128 43 H CARTESIAN Y 3.690187 0.736409 KCAL/ANGSTROM 129 43 H CARTESIAN Z -2.097459 -0.326045 KCAL/ANGSTROM 130 44 H CARTESIAN X 2.630892 0.034859 KCAL/ANGSTROM 131 44 H CARTESIAN Y 2.446494 -0.384729 KCAL/ANGSTROM 132 44 H CARTESIAN Z -1.810051 -0.475587 KCAL/ANGSTROM 133 45 H CARTESIAN X -2.578263 -0.459497 KCAL/ANGSTROM 134 45 H CARTESIAN Y 2.341779 -0.261773 KCAL/ANGSTROM 135 45 H CARTESIAN Z -1.856139 0.101459 KCAL/ANGSTROM 136 46 H CARTESIAN X -1.308091 -0.647178 KCAL/ANGSTROM 137 46 H CARTESIAN Y 3.635592 -0.544750 KCAL/ANGSTROM 138 46 H CARTESIAN Z -2.134320 0.676427 KCAL/ANGSTROM 139 47 H CARTESIAN X -2.509163 0.072729 KCAL/ANGSTROM 140 47 H CARTESIAN Y -1.524029 -0.443220 KCAL/ANGSTROM 141 47 H CARTESIAN Z 3.101070 0.173157 KCAL/ANGSTROM 142 48 H CARTESIAN X -1.262729 0.575351 KCAL/ANGSTROM 143 48 H CARTESIAN Y -3.660286 0.180217 KCAL/ANGSTROM 144 48 H CARTESIAN Z 3.342645 0.166430 KCAL/ANGSTROM 145 49 H CARTESIAN X 1.234808 -0.146901 KCAL/ANGSTROM 146 49 H CARTESIAN Y -3.662253 0.039763 KCAL/ANGSTROM 147 49 H CARTESIAN Z 3.328791 -0.049801 KCAL/ANGSTROM 148 50 H CARTESIAN X 2.477657 0.095237 KCAL/ANGSTROM 149 50 H CARTESIAN Y -1.521639 -0.489249 KCAL/ANGSTROM 150 50 H CARTESIAN Z 3.087502 0.042099 KCAL/ANGSTROM 151 51 H CARTESIAN X -2.416639 -0.289462 KCAL/ANGSTROM 152 51 H CARTESIAN Y 0.675452 -0.193754 KCAL/ANGSTROM 153 51 H CARTESIAN Z -3.351978 -0.247223 KCAL/ANGSTROM 154 52 H CARTESIAN X -1.126639 0.170535 KCAL/ANGSTROM 155 52 H CARTESIAN Y -0.897261 0.020582 KCAL/ANGSTROM 156 52 H CARTESIAN Z -4.779207 0.029889 KCAL/ANGSTROM 157 53 H CARTESIAN X 1.372388 0.129409 KCAL/ANGSTROM 158 53 H CARTESIAN Y -0.837830 -0.271782 KCAL/ANGSTROM 159 53 H CARTESIAN Z -4.766850 -0.155709 KCAL/ANGSTROM 160 54 H CARTESIAN X 2.568408 0.364482 KCAL/ANGSTROM 161 54 H CARTESIAN Y 0.792759 -0.244404 KCAL/ANGSTROM 162 54 H CARTESIAN Z -3.321650 -0.375007 KCAL/ANGSTROM 163 55 H CARTESIAN X -0.062627 -0.071048 KCAL/ANGSTROM 164 55 H CARTESIAN Y -0.615146 -0.442255 KCAL/ANGSTROM 165 55 H CARTESIAN Z -0.260120 -0.592259 KCAL/ANGSTROM 166 56 H CARTESIAN X 2.149835 -0.367450 KCAL/ANGSTROM 167 56 H CARTESIAN Y -4.133407 0.685017 KCAL/ANGSTROM 168 56 H CARTESIAN Z -1.498081 0.119396 KCAL/ANGSTROM 169 57 Cl CARTESIAN X -0.011578 0.064537 KCAL/ANGSTROM 170 57 Cl CARTESIAN Y -5.919566 -0.286873 KCAL/ANGSTROM 171 57 Cl CARTESIAN Z -2.049423 0.062140 KCAL/ANGSTROM 172 58 H CARTESIAN X -2.207701 -0.160593 KCAL/ANGSTROM 173 58 H CARTESIAN Y -4.203241 -0.072038 KCAL/ANGSTROM 174 58 H CARTESIAN Z -1.421191 -0.138768 KCAL/ANGSTROM 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 1.40188 * 1 3 C 1.50377 * 122.40457 * 1 2 4 N 1.43383 * 117.87038 * 54.99223 * 3 1 2 5 C 1.45886 * 121.88772 * -68.24109 * 4 3 1 6 N 1.45966 * 118.84292 * 49.39062 * 5 4 3 7 C 1.43365 * 122.14558 * -48.80992 * 6 5 4 8 C 1.64038 * 103.77581 * 163.85548 * 5 4 3 9 N 1.45937 * 103.77047 * -125.35865 * 8 5 4 10 C 1.43472 * 121.90368 * 163.25531 * 9 8 5 11 C 1.50332 * 117.75357 * -68.44913 * 10 9 8 12 C 1.40165 * 122.25532 * 55.47062 * 11 10 9 13 C 1.50273 * 122.38194 * 0.76600 * 12 11 10 14 N 1.43476 * 117.84393 * -55.84037 * 13 12 11 15 C 1.42218 * 110.21928 * 106.73569 * 6 5 4 16 O 1.24746 * 124.72738 * -172.71822 * 15 6 5 17 C 1.42149 * 122.92688 * 84.62392 * 4 3 1 18 O 1.24751 * 124.64180 * 18.09989 * 17 4 3 19 C 1.40035 * 119.56542 * -175.97265 * 1 2 3 20 C 1.39306 * 120.51496 * 0.67515 * 19 1 2 21 C 1.39417 * 120.04846 * -0.88750 * 20 19 1 22 C 1.39759 * 119.71182 * 0.16169 * 21 20 19 23 C 1.40140 * 119.44405 * 178.04880 * 12 11 10 24 C 1.39294 * 120.58559 * 0.09612 * 23 12 11 25 C 1.39432 * 119.96920 * -0.22427 * 24 23 12 26 C 1.39446 * 119.78899 * 0.12878 * 25 24 23 27 O 3.09181 * 117.43709 * -92.47604 * 18 17 4 28 O 3.09788 * 115.65798 * 94.47459 * 16 15 6 29 C 1.37060 * 123.20981 * -3.21747 * 27 18 17 30 C 1.40222 * 123.20842 * 1.06977 * 29 27 18 31 C 1.37138 * 125.85725 * -3.31080 * 28 16 15 32 C 1.40462 * 115.50929 * -177.46426 * 31 28 16 33 C 1.39504 * 118.58664 * 179.87852 * 32 31 28 34 C 1.39520 * 121.83072 * 0.12624 * 33 32 31 35 H 0.97180 * 14.35294 * 2.26634 * 27 18 17 36 H 0.97047 * 16.86659 * 0.12287 * 28 16 15 37 H 1.13200 * 109.43760 * 176.84012 * 3 1 2 38 H 1.13029 * 107.27789 * -65.61076 * 3 1 2 39 H 1.12595 * 109.16162 * -76.51422 * 5 4 3 40 H 1.13119 * 107.10443 * -53.49864 * 7 6 5 41 H 1.13190 * 106.45136 * -169.23290 * 7 6 5 42 H 1.12518 * 111.85738 * 117.06183 * 8 5 4 43 H 1.13200 * 106.67193 * 53.04634 * 10 9 8 44 H 1.13139 * 106.63574 * 168.74791 * 10 9 8 45 H 1.13223 * 109.20489 * -177.32412 * 13 12 11 46 H 1.12986 * 108.13866 * 64.95205 * 13 12 11 47 H 1.10130 * 120.03461 * -179.40771 * 19 1 2 48 H 1.09993 * 120.03297 * 179.56430 * 20 19 1 49 H 1.09973 * 120.29820 * -179.22674 * 21 20 19 50 H 1.10134 * 119.34574 * -179.23826 * 22 21 20 51 H 1.10182 * 119.90553 * 179.54697 * 23 12 11 52 H 1.10024 * 119.94689 * 179.31985 * 24 23 12 53 H 1.10055 * 120.22178 * 179.52194 * 25 24 23 54 H 1.10188 * 119.40595 * 179.49530 * 26 25 24 55 H 1.09615 * 120.64355 * -0.62389 * 30 29 27 56 H 1.09777 * 119.47515 * -0.11915 * 32 31 28 57 Cl 1.70276 * 119.06043 * -179.75995 * 33 32 31 58 H 1.09860 * 121.82602 * 179.87137 * 34 33 32 INTERATOMIC DISTANCES 0 C 1 C 2 C 3 N 4 C 5 N 6 ------------------------------------------------------------------------------ C 1 0.000000 C 2 1.401884 0.000000 C 3 1.503767 2.546770 0.000000 N 4 2.516557 3.137447 1.433830 0.000000 C 5 3.245606 3.244780 2.528656 1.458859 0.000000 N 6 3.141583 2.517041 3.101541 2.512650 1.459663 0.000000 C 7 2.545485 1.503406 3.011706 3.102616 2.532360 1.433650 C 8 4.491708 4.487342 3.813477 2.441064 1.640375 2.441015 N 9 4.863447 4.478367 4.610807 3.434236 2.441361 2.334388 C 10 5.974281 5.599987 5.808692 4.607390 3.813191 3.691857 C 11 6.027114 5.845435 5.964806 4.852012 4.484261 4.460651 C 12 5.843669 5.993361 5.587429 4.464730 4.478623 4.830293 C 13 5.587000 5.942760 4.955349 3.688865 3.813275 4.596512 N 14 4.473271 4.843652 3.693209 2.334176 2.440990 3.426039 C 15 4.082416 3.371195 4.194523 3.383034 2.363922 1.422179 O 16 4.665890 3.688838 5.103493 4.486465 3.559297 2.366450 C 17 3.370253 4.070381 2.508443 1.421492 2.364008 3.381973 O 18 3.693574 4.659886 2.936295 2.364953 3.559580 4.490466 C 19 1.400350 2.421475 2.488741 3.621781 4.567979 4.488139 C 20 2.425418 2.799510 3.780334 4.833804 5.583228 5.188181 C 21 2.802274 2.428671 4.303148 5.184571 5.585224 4.840023 C 22 2.421264 1.399357 3.818407 4.480123 4.564527 3.620206 C 23 6.443058 6.719095 6.308249 5.367003 5.639254 5.965932 C 24 7.139138 7.251282 7.252027 6.415847 6.595955 6.662096 C 25 7.291879 7.132815 7.547305 6.691639 6.601476 6.402574 C 26 6.771286 6.456250 6.960753 5.996980 5.647157 5.363684 O 27 4.264457 5.010919 4.599138 4.613716 5.609430 5.822069 O 28 5.014221 4.289654 5.981360 5.753671 5.562221 4.607204 C 29 4.350220 4.731198 5.026466 5.032141 5.759933 5.634225 C 30 3.897725 3.910141 4.659657 4.506110 4.915249 4.547277 C 31 4.728563 4.365598 5.700307 5.582386 5.736664 5.046732 C 32 5.768603 5.468824 6.840351 6.851339 7.106732 6.416447 C 33 6.059545 6.062199 7.066741 7.177131 7.684889 7.201222 C 34 5.461264 5.769884 6.285361 6.407533 7.127211 6.894571 H 35 3.707166 4.510907 3.820763 3.694847 4.717597 5.065578 H 36 4.501136 3.724434 5.331695 4.986397 4.662927 3.685862 H 37 2.162336 3.462587 1.132000 2.064029 3.424694 4.167425 H 38 2.132723 2.867515 1.130290 2.067914 2.737200 3.286324 H 39 3.863903 3.866471 2.948916 2.115263 1.125946 2.114911 H 40 2.863087 2.132662 3.026473 3.300158 2.752002 2.070965 H 41 3.461743 2.161800 4.121881 4.166506 3.427405 2.062927 H 42 5.431225 5.431065 4.581166 3.199461 2.308937 3.206899 1 0 C 1 C 2 C 3 N 4 C 5 N 6 ------------------------------------------------------------------------------ H 43 6.776885 6.495492 6.401152 5.078432 4.246093 4.388786 H 44 6.465294 5.862389 6.492551 5.405088 4.476737 4.008669 H 45 5.824852 6.411073 5.112880 3.992963 4.469456 5.383197 H 46 6.488573 6.760992 5.749842 4.385076 4.255416 5.085783 H 47 2.172021 3.421668 2.683343 3.832010 5.020788 5.219645 H 48 3.421502 3.899436 4.651606 5.741123 6.600599 6.268430 H 49 3.901985 3.423724 5.402694 6.262454 6.600339 5.744682 H 50 3.421965 2.172113 4.714852 5.210446 5.016397 3.827601 H 51 6.637616 7.125922 6.376036 5.502352 6.007112 6.526732 H 52 7.802582 7.999074 7.965359 7.231086 7.544592 7.630410 H 53 8.051228 7.805152 8.442170 7.665468 7.552532 7.220412 H 54 7.199237 6.676285 7.494725 6.565772 6.021048 5.511594 H 55 3.330134 3.348972 3.869855 3.518100 3.844870 3.573050 H 56 6.561360 6.080966 7.703643 7.714005 7.831858 6.993294 Cl 57 7.580313 7.579584 8.646525 8.840500 9.377887 8.858774 H 58 6.074934 6.561190 6.808293 7.001283 7.867199 7.766172 1 0 C 7 C 8 N 9 C 10 C 11 C 12 ------------------------------------------------------------------------------ C 7 0.000000 C 8 3.813173 0.000000 N 9 3.692246 1.459368 0.000000 C 10 4.958211 2.530079 1.434725 0.000000 C 11 5.579010 3.246384 2.515386 1.503321 0.000000 C 12 5.933513 3.244763 3.135969 2.544346 1.401646 0.000000 C 13 5.789509 2.536319 3.103968 3.008807 2.545366 1.502725 N 14 4.599513 1.459863 2.514172 3.100214 3.141837 2.516097 C 15 2.505461 2.363209 1.423127 2.506438 3.352278 4.050905 O 16 2.930965 3.558085 2.366662 2.931437 3.661019 4.624971 C 17 4.190050 2.365908 3.391047 4.198580 4.083474 3.367336 O 18 5.103517 3.561967 4.501662 5.115747 4.679194 3.694901 C 19 3.817408 5.677454 6.034546 7.002786 6.811590 6.497081 C 20 4.299207 6.652712 6.756763 7.627119 7.379138 7.220974 C 21 3.783123 6.651226 6.487499 7.339225 7.231335 7.340976 C 22 2.487514 5.667141 5.406161 6.354111 6.484335 6.757545 C 23 6.914492 4.557322 4.471116 3.817780 2.420683 1.401403 C 24 7.503288 5.563800 5.161284 4.301346 2.799259 2.427081 C 25 7.229997 5.566040 4.812926 3.784001 2.427050 2.802519 C 26 6.301588 4.557993 3.608019 2.490189 1.400034 2.421908 O 27 6.012369 5.635201 5.869643 6.098097 5.119762 4.350074 O 28 4.628142 5.545660 4.588562 4.581259 4.191514 4.893045 C 29 5.729681 5.776327 5.670803 5.794099 4.802073 4.381332 C 30 4.695017 4.917728 4.563648 4.717707 3.914569 3.855840 C 31 5.053208 5.732841 5.052231 5.055123 4.333802 4.655876 C 32 6.301163 7.108121 6.430354 6.321243 5.462922 5.719950 C 33 7.082905 7.695986 7.230511 7.134917 6.105624 6.058863 C 34 6.863090 7.144765 6.933179 6.933403 5.845756 5.496700 H 35 5.375648 4.743729 5.111939 5.456870 4.615485 3.793857 H 36 3.848838 4.647922 3.668232 3.806262 3.634855 4.392470 H 37 4.121945 4.474965 5.407065 6.490396 6.454785 5.848120 H 38 3.021695 4.244827 5.079537 6.400114 6.766562 6.482885 H 39 2.956578 2.312002 3.201803 4.585776 5.429679 5.428637 H 40 1.131192 4.256185 4.391384 5.756465 6.483361 6.752431 H 41 1.131896 4.471358 3.999454 5.120783 5.822579 6.407590 H 42 4.589562 1.125185 2.115508 2.956336 3.874613 3.877149 H 43 5.754353 2.738654 2.066821 1.132001 2.143386 2.875144 H 44 5.132294 3.427071 2.065891 1.131392 2.156184 3.456441 H 45 6.458115 3.430720 4.167069 4.118520 3.459458 2.158587 H 46 6.401359 2.754033 3.303432 3.030464 2.874810 2.142875 H 47 4.713008 6.048587 6.598752 7.531131 7.234194 6.712737 H 48 5.398715 7.617364 7.746335 8.544428 8.168371 7.925503 H 49 4.653468 7.610794 7.317758 8.074971 7.922596 8.115291 H 50 2.684239 6.031996 5.538332 6.418751 6.673354 7.157979 H 51 7.436625 5.009657 5.202988 4.712628 3.420815 2.172012 H 52 8.389342 6.575165 6.235927 5.401533 3.899459 3.422684 1 0 C 7 C 8 N 9 C 10 C 11 C 12 ------------------------------------------------------------------------------ H 53 7.946771 6.577927 5.714081 4.655475 3.423022 3.903028 H 54 6.386884 5.011643 3.818860 2.685123 2.172050 3.422297 H 55 3.918467 3.836451 3.572611 3.907179 3.308146 3.244692 H 56 6.815999 7.828674 6.999116 6.819772 6.050762 6.492792 Cl 57 8.655676 9.392251 8.892753 8.718378 7.636367 7.594779 H 58 7.727183 7.890205 7.812149 7.812901 6.661303 6.140220 1 0 C 13 N 14 C 15 O 16 C 17 O 18 ------------------------------------------------------------------------------ C 13 0.000000 N 14 1.434758 0.000000 C 15 4.180380 3.376622 0.000000 O 16 5.082863 4.478195 1.247464 0.000000 C 17 2.502792 1.423079 3.748920 4.818857 0.000000 O 18 2.927801 2.366943 4.827840 5.790620 1.247512 0.000000 C 19 6.346370 5.406711 5.279553 5.727419 4.164821 4.079894 C 20 7.311921 6.472923 5.819792 5.984849 5.339692 5.261200 C 21 7.585665 6.733603 5.348850 5.263617 5.805582 5.976003 C 22 6.954386 6.003511 4.160815 4.068971 5.259299 5.713527 C 23 2.491437 3.611856 5.218854 5.651258 4.135074 4.051129 C 24 3.783324 4.818092 5.736379 5.878976 5.299237 5.223266 C 25 4.303585 5.172033 5.270880 5.161352 5.780198 5.958544 C 26 3.818249 4.479376 4.118859 4.010250 5.262113 5.725369 O 27 4.654102 4.649397 5.790279 6.206432 3.830153 3.091812 O 28 5.897921 5.720295 3.807838 3.097875 5.672780 6.088824 C 29 5.039980 5.048487 5.398963 5.546964 4.417951 4.009964 C 30 4.625426 4.498954 4.150991 4.176463 4.078416 4.084538 C 31 5.647285 5.565684 4.441823 4.056429 5.308135 5.448646 C 32 6.801578 6.842203 5.829278 5.351780 6.521257 6.486501 C 33 7.058713 7.183075 6.750145 6.458670 6.706546 6.408018 C 34 6.301443 6.424906 6.596869 6.567108 5.812860 5.322702 H 35 3.880519 3.733766 5.111428 5.680805 2.859615 2.163796 H 36 5.258594 4.956328 2.837389 2.187354 4.984611 5.555408 H 37 5.126334 4.007351 5.152527 6.072886 2.640642 2.585410 H 38 5.751891 4.388565 4.593120 5.508972 3.369209 3.911370 H 39 4.595722 3.209287 3.164502 4.313312 3.166800 4.311927 H 40 6.401085 5.086701 3.368713 3.907305 4.602907 5.519673 H 41 6.462060 5.389187 2.631958 2.574290 5.143853 6.069436 H 42 2.968946 2.115474 3.168943 4.318247 3.161692 4.307179 H 43 3.023508 3.285155 3.370327 3.913616 4.595865 5.515824 H 44 4.117519 4.166595 2.643658 2.589285 5.158412 6.088586 H 45 1.132233 2.063531 5.130539 6.042469 2.622955 2.558041 H 46 1.129858 2.063575 4.599781 5.511144 3.358199 3.891119 H 47 6.428720 5.551813 6.028138 6.595336 4.189649 3.819221 H 48 8.055129 7.309578 6.856202 6.988957 6.122862 5.857252 H 49 8.491610 7.715541 6.126488 5.853437 6.836668 6.974749 H 50 7.470724 6.559225 4.174721 3.795008 6.002561 6.575781 H 51 2.685333 3.819235 5.966973 6.519317 4.148360 3.771142 H 52 4.654553 5.718997 6.757527 6.864664 6.064919 5.797258 H 53 5.404069 6.248159 6.039080 5.737004 6.806560 6.952842 H 54 4.713636 5.212604 4.147871 3.754362 6.015905 6.599502 H 55 3.805516 3.494101 3.226909 3.495429 3.130763 3.376574 H 56 7.651686 7.698240 6.318256 5.644561 7.461054 7.512244 Cl 57 8.648891 8.851273 8.393984 8.008457 8.359967 7.972774 H 58 6.845566 7.028291 7.549737 7.601258 6.330623 5.647238 1 0 C 19 C 20 C 21 C 22 C 23 C 24 ------------------------------------------------------------------------------ C 19 0.000000 C 20 1.393059 0.000000 C 21 2.414401 1.394171 0.000000 C 22 2.784430 2.414214 1.397585 0.000000 C 23 6.828032 7.448572 7.685462 7.332395 0.000000 C 24 7.424561 7.815178 7.914595 7.632031 1.392937 0.000000 C 25 7.702643 7.963785 7.816601 7.395399 2.413458 1.394316 C 26 7.413282 7.752478 7.478585 6.826836 2.782918 2.412581 O 27 3.862549 4.317889 5.050284 5.350923 3.911068 4.348683 O 28 5.367087 5.094430 4.384577 3.921243 5.174001 4.831777 C 29 4.010223 4.101894 4.498452 4.786814 3.979022 4.042507 C 30 3.955661 4.042556 4.051574 3.974990 3.836359 3.880473 C 31 4.790130 4.520524 4.137893 4.043320 4.637721 4.305388 C 32 5.548303 5.017062 4.666576 4.904022 5.420893 4.827522 C 33 5.567311 5.053201 5.051394 5.569085 5.497948 4.940903 C 34 4.885163 4.641169 4.994377 5.541356 4.862916 4.591549 H 35 3.573722 4.294902 4.999989 5.084650 3.621399 4.321960 H 36 5.084825 5.025242 4.345600 3.623259 4.916162 4.801633 H 37 2.545704 3.938404 4.775663 4.582847 6.384203 7.389899 H 38 3.139001 4.328982 4.736092 4.141962 7.312022 8.276640 H 39 5.206483 6.264499 6.269257 5.208909 6.631776 7.640910 H 40 4.133422 4.723973 4.327091 3.137307 7.779570 8.474477 H 41 4.582342 4.772980 3.941316 2.544326 7.388332 7.808499 H 42 6.653840 7.682917 7.684572 6.650440 5.220790 6.275206 H 43 7.847649 8.579524 8.360503 7.355365 4.162699 4.768557 H 44 7.496421 7.957585 7.478555 6.432218 4.575970 4.766158 H 45 6.394609 7.417840 7.883764 7.421389 2.543435 3.936110 H 46 7.349922 8.340631 8.553298 7.818176 3.164741 4.364111 H 47 1.101305 2.159191 3.408995 3.885665 6.926446 7.617884 H 48 2.164312 1.099928 2.164069 3.412089 7.990097 8.289825 H 49 3.413133 2.167976 1.099727 2.167720 8.377033 8.451619 H 50 3.885670 3.408913 2.162143 1.101338 7.794405 7.975354 H 51 6.896427 7.607015 8.032560 7.799695 1.101825 2.160119 H 52 7.917827 8.234535 8.416876 8.292874 2.163540 1.100241 H 53 8.380039 8.485518 8.250613 7.898608 3.412717 2.167973 H 54 7.905117 8.132433 7.674169 6.928513 3.884755 3.408242 H 55 3.737887 4.133819 4.147364 3.766200 3.584222 3.948383 H 56 6.383771 5.716402 5.156402 5.352133 6.236474 5.500598 Cl 57 6.926687 6.226560 6.220330 6.921704 6.881224 6.147625 H 58 5.329400 5.118626 5.679970 6.368917 5.352869 5.127870 1 0 C 25 C 26 O 27 O 28 C 29 C 30 ------------------------------------------------------------------------------ C 25 0.000000 C 26 1.394462 0.000000 O 27 5.117700 5.458719 0.000000 O 28 4.127356 3.761200 4.875142 0.000000 C 29 4.496198 4.851689 1.370600 3.693515 0.000000 C 30 3.942170 3.956314 2.439251 2.441220 1.402221 0.000000 C 31 3.960595 3.974272 3.692462 1.371379 2.411940 1.402888 C 32 4.525359 4.870970 4.170666 2.347923 2.802308 2.446196 C 33 5.001309 5.604433 3.626850 3.626956 2.407298 2.799429 C 34 5.005408 5.617438 2.348622 4.172459 1.405856 2.447143 H 35 5.057628 5.182082 0.971801 4.850793 1.920015 2.466700 H 36 4.127069 3.480727 4.853018 0.970468 3.857373 2.470592 H 37 7.878397 7.455297 4.305199 6.627663 5.006680 4.953078 H 38 8.501572 7.805442 5.719373 6.746631 6.113204 5.673082 H 39 7.643120 6.632025 6.611809 6.579588 6.834141 6.019242 H 40 8.264947 7.310823 6.762511 5.751771 6.628585 5.699840 H 41 7.340948 6.355101 6.669497 4.362946 6.175844 5.008042 H 42 6.274461 5.214684 6.640795 6.562104 6.853036 6.022051 H 43 4.369141 3.165388 6.846725 5.703982 6.689692 5.715919 H 44 3.932645 2.538471 6.763184 4.332700 6.253908 5.048107 H 45 4.772013 4.579670 4.335379 6.527644 4.990404 4.892215 H 46 4.764678 4.158166 5.775645 6.674537 6.134280 5.649977 H 47 8.081435 7.901863 3.699623 6.189317 4.189976 4.447523 H 48 8.524141 8.464349 4.516336 5.764410 4.352044 4.588717 H 49 8.270868 8.005141 5.713772 4.596898 5.000968 4.598315 H 50 7.548596 6.889793 6.183247 3.773776 5.456538 4.476732 H 51 3.409262 3.884711 3.713117 5.999927 4.123347 4.310596 H 52 2.166229 3.411349 4.498503 5.463114 4.231093 4.377925 H 53 1.100546 2.165587 5.769477 4.304683 4.984722 4.475530 H 54 2.160443 1.101879 6.305910 3.656930 5.549964 4.500009 H 55 4.003699 3.700193 2.719245 2.723509 2.175917 1.096149 H 56 4.977469 5.285519 5.268433 2.551001 3.899925 3.432935 Cl 57 6.201760 6.976851 5.020794 5.019079 3.974073 4.502191 H 58 5.741546 6.476801 2.556064 5.271046 2.170813 3.435733 1 0 C 31 C 32 C 33 C 34 H 35 H 36 ------------------------------------------------------------------------------ C 31 0.000000 C 32 1.404616 0.000000 C 33 2.407130 1.395041 0.000000 C 34 2.803390 2.438402 1.395203 0.000000 H 35 3.854503 4.617658 4.322836 3.168302 0.000000 H 36 1.920881 3.166994 4.323212 4.620699 4.635369 0.000000 H 37 6.133663 7.158784 7.167081 6.211094 3.567716 6.065748 H 38 6.610478 7.767016 8.065875 7.345542 4.949973 6.047737 H 39 6.818181 8.185276 8.771178 8.200238 5.701237 5.663428 H 40 6.137737 7.360072 8.076890 7.780291 6.077086 4.979789 H 41 5.054123 6.240931 7.192750 7.190747 6.121228 3.631998 H 42 6.815030 8.188662 8.785932 8.221743 5.729321 5.648698 H 43 6.136230 7.379087 8.129634 7.850869 6.154725 4.938250 H 44 5.076030 6.281281 7.263869 7.276966 6.207660 3.606324 H 45 6.056691 7.092940 7.129401 6.197475 3.604100 5.979109 H 46 6.569885 7.740294 8.069232 7.370604 5.007693 5.988580 H 47 5.452522 6.130828 5.925381 5.029832 3.437064 5.924911 H 48 5.028129 5.255462 5.043491 4.607198 4.689314 5.833497 H 49 4.393863 4.637054 5.036728 5.223630 5.803991 4.751352 H 50 4.230560 5.049914 5.926003 6.126018 5.935796 3.507215 H 51 5.290598 5.984999 5.825820 4.971023 3.453264 5.761049 H 52 4.759974 4.994586 4.853321 4.486776 4.674254 5.581821 H 53 4.189017 4.458898 4.963379 5.220567 5.849518 4.511769 H 54 4.212399 5.066206 6.003670 6.234407 6.044858 3.404225 H 55 2.177741 3.440552 3.895547 3.440721 2.327161 2.334771 H 56 2.166902 1.097771 2.184379 3.440115 5.698797 3.503669 Cl 57 3.972981 2.674544 1.702764 2.675333 5.833041 5.831450 H 58 3.901879 3.440133 2.184060 1.098604 3.509891 5.703290 1 0 H 37 H 38 H 39 H 40 H 41 H 42 ------------------------------------------------------------------------------ H 37 0.000000 H 38 1.836242 0.000000 H 39 3.810017 2.724575 0.000000 H 40 4.123961 2.612009 2.744580 0.000000 H 41 5.215937 4.120579 3.819078 1.834854 0.000000 H 42 5.196981 4.828589 2.482000 4.847990 5.206820 0.000000 H 43 7.026739 6.922774 4.835441 6.422560 5.975719 2.733191 H 44 7.270180 7.028216 5.203522 5.983031 5.042332 3.817454 H 45 5.030742 5.969497 5.211615 7.017684 7.226481 3.831939 H 46 5.971440 6.416474 4.853830 6.941152 7.022777 2.757015 H 47 2.248229 3.364603 5.608891 4.930030 5.573148 6.972641 H 48 4.601302 5.210466 7.284899 5.794928 5.847123 8.655381 H 49 5.850129 5.809340 7.289460 5.209082 4.603025 8.653824 H 50 5.574160 4.941114 5.614574 3.368917 2.248558 6.967803 H 51 6.258788 7.403462 6.950941 8.223113 8.030574 5.624414 H 52 7.991137 9.032686 8.599821 9.364672 8.706591 7.295242 H 53 8.787449 9.399027 8.602573 9.021930 7.943247 7.293437 H 54 8.107773 8.257255 6.952131 7.412827 6.248845 5.615356 H 55 4.282452 4.862320 4.958874 4.899287 4.355511 4.948535 H 56 8.103148 8.567829 8.885592 7.887512 6.581191 8.883967 Cl 57 8.680237 9.628294 10.456994 9.633155 8.694365 10.476630 H 58 6.560418 7.877451 8.912389 8.580099 8.132904 8.940568 0 H 43 H 44 H 45 H 46 H 47 H 48 ------------------------------------------------------------------------------ H 43 0.000000 H 44 1.835953 0.000000 H 45 4.123721 5.210411 0.000000 H 46 2.620210 4.127310 1.834305 0.000000 H 47 8.295097 8.142747 6.286745 7.448058 0.000000 H 48 9.499988 8.888381 8.048774 9.122995 2.485065 0.000000 H 49 9.138294 8.103921 8.801785 9.464167 4.317543 2.497577 H 50 7.443613 6.305203 8.057786 8.258108 4.986839 4.316178 H 51 4.955795 5.567019 2.245061 3.387329 6.818219 8.059039 H 52 5.846363 5.840858 4.598143 5.251201 8.025147 8.580053 H 53 5.256645 4.594918 5.847204 5.841805 8.800084 8.981872 H 54 3.387341 2.241356 5.570943 4.951635 8.508852 8.883695 H 55 4.878459 4.362450 4.197512 4.809634 4.255491 4.867549 H 56 7.891200 6.604834 8.025655 8.527566 7.047503 5.941554 Cl 57 9.700497 8.776725 8.653036 9.643090 7.217080 5.978638 H 58 8.668728 8.232992 6.569914 7.922446 5.264969 4.886912 1 0 H 49 H 50 H 51 H 52 H 53 H 54 ------------------------------------------------------------------------------ H 49 0.000000 H 50 2.486990 0.000000 H 51 8.762502 8.381423 0.000000 H 52 8.886014 8.675593 2.484856 0.000000 H 53 8.575296 7.961160 4.318404 2.499764 0.000000 H 54 8.115046 6.814830 4.986519 4.316712 2.485535 0.000000 H 55 4.883491 4.298993 4.094704 4.651222 4.734921 4.275220 H 56 4.935378 5.287379 6.885836 5.654529 4.706389 5.269507 Cl 57 5.964405 7.205973 7.139694 5.823970 5.926535 7.302752 H 58 5.891169 7.033625 5.251023 4.834715 5.944448 7.168191 0 H 55 H 56 Cl 57 H 58 ------------------------------------------------------ H 55 0.000000 H 56 4.336553 0.000000 Cl 57 5.598310 2.857629 0.000000 H 58 4.338647 4.358774 2.857167 0.000000 EIGENVALUES -42.73916 -40.51400 -40.43487 -39.92676 -39.67918 -38.55897 -37.82158 -37.65828 -37.36658 -35.85337 -35.84836 -35.78374 -33.94925 -32.67691 -32.25100 -31.81696 -30.57702 -29.99821 -28.85691 -28.70692 -27.10018 -26.75923 -26.43095 -24.09239 -23.93690 -23.31046 -23.15643 -22.92058 -22.65679 -21.58758 -21.36758 -21.20548 -19.20365 -18.96834 -18.90415 -18.87910 -17.90416 -17.88028 -17.53789 -17.28957 -17.02423 -16.75146 -16.63288 -16.57224 -16.37578 -16.28512 -15.98295 -15.94348 -15.77183 -15.57716 -15.50292 -15.42492 -15.36590 -15.26499 -15.14137 -14.86679 -14.49235 -14.28023 -14.25673 -14.24135 -14.12483 -13.96043 -13.46798 -13.46279 -13.43250 -13.40580 -13.24627 -13.03728 -12.79318 -12.62224 -12.57028 -12.52995 -12.47696 -12.41726 -12.17811 -12.14282 -11.75075 -11.71765 -11.18525 -10.92232 -10.59233 -10.40519 -10.23294 -9.92367 -9.88596 -9.86223 -9.80760 -9.25802 -8.79687 -0.18586 -0.01200 0.10403 0.18464 0.33287 0.47872 0.63033 0.89213 1.05539 1.15445 1.48108 1.53496 1.82234 2.15112 2.51562 2.61735 2.79466 2.87658 3.08665 3.21062 3.24500 3.26081 3.32360 3.35254 3.39125 3.40956 3.44052 3.46514 3.63079 3.63282 3.76871 3.88262 3.89370 3.92581 3.97375 3.97541 4.03047 4.04141 4.14986 4.18179 4.20228 4.24385 4.25552 4.26385 4.27383 4.31090 4.41111 4.72220 4.72650 4.76200 4.77663 4.86900 4.89420 4.89770 4.91477 4.99493 5.22086 5.24745 5.25897 5.26278 5.26827 5.28300 5.37927 5.40487 5.41477 5.51780 5.64467 5.71619 5.74896 5.75386 6.39241 6.54181 6.72436 6.74498 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.1122 4.1122 2 C -0.1114 4.1114 3 C 0.0225 3.9775 4 N -0.3303 5.3303 5 C 0.1075 3.8925 6 N -0.3296 5.3296 7 C 0.0217 3.9783 8 C 0.1075 3.8925 9 N -0.3271 5.3271 10 C 0.0206 3.9794 11 C -0.1126 4.1126 12 C -0.1120 4.1120 13 C 0.0213 3.9787 14 N -0.3301 5.3301 15 C 0.3800 3.6200 16 O -0.3653 6.3653 17 C 0.3821 3.6179 18 O -0.3680 6.3680 19 C -0.1126 4.1126 20 C -0.1167 4.1167 21 C -0.1167 4.1167 22 C -0.1129 4.1129 23 C -0.1129 4.1129 24 C -0.1160 4.1160 25 C -0.1158 4.1158 26 C -0.1128 4.1128 27 O -0.2509 6.2509 28 O -0.2497 6.2497 29 C 0.1345 3.8655 30 C -0.2958 4.2958 31 C 0.1345 3.8655 32 C -0.2044 4.2044 33 C 0.0032 3.9968 34 C -0.2042 4.2042 35 H 0.2407 0.7593 36 H 0.2391 0.7609 37 H 0.1294 0.8706 38 H 0.1035 0.8965 39 H 0.1462 0.8538 40 H 0.1037 0.8963 41 H 0.1296 0.8704 42 H 0.1467 0.8533 43 H 0.1044 0.8956 44 H 0.1290 0.8710 45 H 0.1297 0.8703 46 H 0.1041 0.8959 47 H 0.1422 0.8578 48 H 0.1407 0.8593 49 H 0.1414 0.8586 50 H 0.1424 0.8576 51 H 0.1423 0.8577 52 H 0.1414 0.8586 53 H 0.1419 0.8581 54 H 0.1426 0.8574 55 H 0.1369 0.8631 56 H 0.1623 0.8377 57 Cl -0.0181 7.0181 58 H 0.1625 0.8375 DIPOLE X Y Z TOTAL POINT-CHG. 0.023 4.088 1.527 4.364 HYBRID -0.001 0.202 0.083 0.218 SUM 0.022 4.290 1.610 4.582 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -0.7177 -0.3010 2.9898 2 C 0.6842 -0.3002 2.9893 3 C -1.5242 0.9677 2.9545 4 N -1.2704 1.8940 1.8899 5 C -0.0169 2.6342 1.7949 6 N 1.2421 1.9048 1.9111 7 C 1.4874 0.9705 2.9706 8 C -0.0057 3.1868 0.2504 9 N 1.2635 2.7022 -0.2827 10 C 1.5251 2.6549 -1.6926 11 C 0.7495 1.6645 -2.5157 12 C -0.6518 1.6333 -2.5241 13 C -1.4830 2.5971 -1.7251 14 N -1.2503 2.6705 -0.3112 15 C 1.8720 1.8056 0.6399 16 O 2.8930 1.1290 0.4035 17 C -1.8767 1.7839 0.6089 18 O -2.8975 1.1101 0.3630 19 C -1.4079 -1.5135 3.1096 20 C -0.7125 -2.7132 3.2419 21 C 0.6817 -2.7162 3.2374 22 C 1.3765 -1.5110 3.1030 23 C -1.3154 0.7116 -3.3451 24 C -0.5950 -0.1704 -4.1471 25 C 0.7989 -0.1376 -4.1407 26 C 1.4666 0.7779 -3.3280 27 O -2.4867 -1.8030 -0.5880 28 O 2.3871 -1.7290 -0.6795 29 C -1.2510 -2.3534 -0.8085 30 C -0.0519 -1.6560 -0.6036 31 C 1.1603 -2.3167 -0.8533 32 C 1.1850 -3.6455 -1.3080 33 C -0.0277 -4.3065 -1.5044 34 C -1.2527 -3.6833 -1.2645 35 H -2.3734 -0.8902 -0.2743 36 H 2.2610 -0.8273 -0.3435 37 H -2.6259 0.7124 2.9032 38 H -1.3278 1.5174 3.9224 39 H -0.0260 3.4744 2.5444 40 H 1.2841 1.5102 3.9437 41 H 2.5900 0.7183 2.9267 42 H -0.0196 4.3110 0.2076 43 H 1.3113 3.6902 -2.0975 44 H 2.6309 2.4465 -1.8101 45 H -2.5783 2.3418 -1.8561 46 H -1.3081 3.6356 -2.1343 47 H -2.5092 -1.5240 3.1011 48 H -1.2627 -3.6603 3.3426 49 H 1.2348 -3.6623 3.3288 50 H 2.4777 -1.5216 3.0875 51 H -2.4166 0.6755 -3.3520 52 H -1.1266 -0.8973 -4.7792 53 H 1.3724 -0.8378 -4.7669 54 H 2.5684 0.7928 -3.3216 55 H -0.0626 -0.6151 -0.2601 56 H 2.1498 -4.1334 -1.4981 57 Cl -0.0116 -5.9196 -2.0494 58 H -2.2077 -4.2032 -1.4212 ATOMIC ORBITAL ELECTRON POPULATIONS 1.20729 0.92521 0.94869 1.03098 1.20687 0.92498 0.94868 1.03090 1.20870 1.00622 0.87316 0.88942 1.51903 1.25382 1.43995 1.11745 1.24584 0.77406 0.91333 0.95928 1.51984 1.24402 1.44194 1.12379 1.20873 1.00772 0.87100 0.89087 1.24587 0.77392 0.98758 0.88510 1.52263 1.24153 1.48161 1.08137 1.20901 1.00899 0.98289 0.77850 1.20707 0.92517 0.98335 0.99701 1.20715 0.92531 0.98206 0.99749 1.20871 1.00583 0.98622 0.77795 1.52133 1.25630 1.47844 1.07399 1.22169 0.83872 0.76294 0.79668 1.91762 1.21953 1.42400 1.80415 1.22123 0.83771 0.76231 0.79670 1.91743 1.21892 1.42623 1.80539 1.21965 0.99429 0.91095 0.98771 1.21940 0.94000 0.97501 0.98225 1.22070 0.93979 0.97440 0.98178 1.22066 0.99434 0.91100 0.98688 1.22012 0.99501 0.94240 0.95540 1.21955 0.93859 0.97793 0.97996 1.22010 0.94130 0.97529 0.97914 1.22020 0.99411 0.94298 0.95549 1.86084 1.23671 1.32569 1.82765 1.86070 1.24015 1.32593 1.82293 1.19429 0.84011 0.91535 0.91576 1.21729 0.91131 1.00405 1.16317 1.19430 0.84082 0.91349 0.91689 1.21188 0.97124 0.92855 1.09272 1.20521 0.93594 0.87051 0.98517 1.21239 0.96920 0.93184 1.09082 0.75930 0.76091 0.87055 0.89649 0.85379 0.89634 0.87039 0.85334 0.89560 0.87097 0.87029 0.89594 0.85784 0.85933 0.85857 0.85760 0.85768 0.85857 0.85815 0.85739 0.86310 0.83766 1.98202 1.98780 1.17645 1.87181 0.83747 TOTAL CPU TIME: 1414.85 SECONDS == MOPAC DONE ==