******************************************************************************* ** 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 * ANALYT - USE ANALYTIC DERIVATIVES * * * * 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 * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES ***********************************************************************100BY100 AM1 ANALYT MMOK GEO-OK PRECISE CHARGE=0 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 Cl 2 F 5.56194 * 1 3 F 2.13996 * 134.36607 * 2 1 4 F 2.13989 * 60.05511 * -64.82046 * 3 2 1 5 O 4.21124 * 78.75616 * 132.91874 * 4 3 2 6 O 2.21428 * 41.83546 * -51.10714 * 5 4 3 7 N 2.26671 * 46.29681 * -147.76335 * 5 4 3 8 C 1.43012 * 143.41841 * 88.65906 * 7 5 4 9 C 1.41739 * 122.06711 * 134.12026 * 8 7 5 10 C 1.40985 * 118.87762 * 179.34295 * 9 8 7 11 C 1.38298 * 120.70593 * -0.46513 * 10 9 8 12 C 1.38865 * 121.00182 * 0.37524 * 11 10 9 13 C 1.39603 * 118.47140 * -48.22437 * 8 7 5 14 C 1.47221 * 151.27637 * -46.87022 * 6 5 4 15 C 1.48256 * 107.79861 * -156.52807 * 14 6 5 16 C 1.17482 * 179.51606 * 103.65031 * 15 14 6 17 C 1.71010 * 179.45672 * 105.15476 * 16 15 6 18 C 1.23652 * 105.83192 * -41.96147 * 17 16 6 19 C 1.23631 * 105.79429 * 65.26461 * 17 16 18 20 C 1.32986 * 100.25217 * 9.08149 * 2 1 11 21 C 1.18411 * 32.79815 * -104.25120 * 5 4 3 22 H 1.10029 * 121.23425 * 10.03897 * 19 17 16 23 H 1.10006 * 121.20901 * 150.14588 * 19 17 16 24 H 1.09984 * 121.23285 * -150.20520 * 18 17 16 25 H 1.10005 * 121.22423 * -10.09031 * 18 17 16 26 H 1.10004 * 105.70578 * 147.36870 * 17 16 19 27 H 0.99998 * 95.86256 * -108.26943 * 7 5 4 28 H 1.10042 * 120.51742 * 178.50965 * 12 11 10 29 H 1.09989 * 119.63934 * 179.53379 * 10 9 8 30 H 1.10030 * 120.54680 * -0.64135 * 9 8 7 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Cl 0.0000 0.0000 0.0000 2 F 5.5619 0.0000 0.0000 3 F 7.0583 1.5298 0.0000 4 F 5.7474 1.3178 -1.6780 5 O 5.5707 5.4732 -1.0178 6 O 5.3382 3.6060 0.1494 7 N 4.0834 3.9449 -1.7859 8 C 3.0740 3.0181 -1.3765 9 C 1.8205 2.9324 -2.0324 10 C 0.8795 1.9843 -1.5814 11 C 1.1750 1.1441 -0.5234 12 C 2.3999 1.2163 0.1267 13 C 3.3606 2.1423 -0.3278 14 C 4.7848 2.2529 0.3238 15 C 4.7697 1.9531 1.7756 16 C 4.7481 1.7171 2.9263 17 C 4.7004 1.3757 4.6013 18 C 5.7524 1.8282 5.0679 19 C 4.6480 2.4737 5.1671 20 C 5.7986 1.2610 -0.3498 21 C 5.0319 4.4244 -0.9094 22 H 4.4757 3.4004 4.5996 23 H 4.1422 2.5917 6.1368 24 H 6.2277 1.3730 5.9491 25 H 6.5620 2.1806 4.4119 26 H 4.1539 0.4258 4.6961 27 H 4.1015 4.2537 -2.7368 28 H 2.6174 0.5606 0.9832 29 H -0.1001 1.9123 -2.0764 30 H 1.5861 3.5944 -2.8794 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 55 MOLECULAR MECHANICS CORRECTION APPLIED TO PEPTIDELINKAGE INTERATOMIC DISTANCES 0 Cl 1 F 2 F 3 F 4 O 5 O 6 ------------------------------------------------------------------------------ Cl 1 0.000000 F 2 5.561940 0.000000 F 3 7.222174 2.139961 0.000000 F 4 6.130687 2.141707 2.139887 0.000000 O 5 7.875577 5.567083 4.335832 4.211243 0.000000 O 6 6.443694 3.615987 2.700275 2.956749 2.214282 0.000000 N 7 5.951930 4.575759 4.227518 3.111577 2.266709 2.331214 C 8 4.522558 4.146520 4.470360 3.182612 3.519859 2.792845 C 9 4.005474 5.169927 5.790726 4.260651 4.642131 4.193797 C 10 2.685519 5.325791 6.394158 4.914311 5.873456 5.050262 C 11 1.721516 4.563820 5.919124 4.719159 6.189317 4.883160 C 12 2.693526 3.390229 4.670608 3.804322 5.430016 3.787377 C 13 3.998811 3.089164 3.762393 2.863535 4.056560 2.506144 C 14 5.298528 2.405087 2.407609 2.410031 3.576026 1.472211 C 15 5.451416 2.755901 2.927349 3.645147 4.564648 2.387416 C 16 5.835742 3.489149 3.733016 4.728423 5.508249 3.409873 C 17 6.720009 4.879223 5.172543 6.366282 7.008635 5.019992 C 18 7.881313 5.390894 5.241907 6.765166 7.096076 5.246287 C 19 7.377177 5.801195 5.779243 7.028596 6.935552 5.190034 C 20 5.944459 1.329857 1.334665 1.330475 4.270961 2.441296 C 21 6.761831 4.547877 3.648520 3.279242 1.184107 1.372796 H 22 7.262995 5.822262 5.596846 6.735174 6.086879 4.537658 H 23 7.844423 6.811263 6.876927 8.079095 7.844296 6.189443 H 24 8.721258 6.141631 6.008808 7.642395 8.110518 6.278041 H 25 8.202432 5.021924 4.487117 6.204410 6.426916 4.658151 H 26 6.284129 4.921134 5.630984 6.630623 7.754559 5.673559 H 27 6.512009 5.264691 4.863361 3.528354 2.569237 3.206089 H 28 2.851661 3.154516 4.650505 4.177603 6.071232 4.167967 H 29 2.824590 6.326701 7.463269 5.891155 6.779289 6.115327 H 30 4.871017 6.084276 6.519094 4.893139 4.782520 4.821998 1 0 N 7 C 8 C 9 C 10 C 11 C 12 ------------------------------------------------------------------------------ N 7 0.000000 C 8 1.430123 0.000000 C 9 2.491307 1.417391 0.000000 C 10 3.761718 2.434506 1.409854 0.000000 C 11 4.230453 2.801064 2.427257 1.382978 0.000000 C 12 3.733241 2.441419 2.818235 2.412323 1.388647 0.000000 C 13 2.428515 1.396029 2.429372 2.784318 2.410701 1.409582 C 14 2.793803 2.530417 3.847112 4.353525 3.870096 2.607844 C 15 4.137955 3.734365 4.915119 5.138580 4.343088 2.979593 C 16 5.254465 4.796753 5.885279 5.946174 4.999586 3.688158 C 17 6.912124 6.409084 7.397532 7.293567 6.224562 5.033885 C 18 7.364760 7.079459 8.191022 8.245140 7.258291 6.002379 C 19 7.129378 6.752245 7.748500 7.744980 6.797973 5.660521 C 20 3.493941 3.400753 4.631466 5.122335 4.628385 3.432213 C 21 1.377649 2.455402 3.714909 4.862942 5.077885 4.276992 H 22 6.420637 6.150117 7.159105 7.289930 6.498530 5.393171 H 23 8.037698 7.600837 8.499606 8.401528 7.433618 6.406970 H 24 8.428645 8.143424 9.249816 9.256630 8.214327 6.969679 H 25 6.904241 6.809731 8.035939 8.261328 7.379141 6.051109 H 26 7.376043 6.690541 7.549958 7.249775 6.052622 4.957987 H 27 0.999981 2.105423 2.728549 4.106852 4.809661 4.507845 H 28 4.611983 3.437473 3.918507 3.409550 2.165921 1.100424 H 29 4.660189 3.433356 2.175132 1.099892 2.151189 3.404132 H 30 2.748645 2.192013 1.100300 2.185526 3.423990 3.918488 0 C 13 C 14 C 15 C 16 C 17 C 18 ------------------------------------------------------------------------------ C 13 0.000000 C 14 1.570053 0.000000 C 15 2.538890 1.482565 0.000000 C 16 3.563016 2.657363 1.174822 0.000000 C 17 5.165160 4.367361 2.884893 1.710102 0.000000 C 18 5.910366 4.860350 3.438011 2.367955 1.236519 0.000000 C 19 5.653483 4.850341 3.433410 2.367238 1.236307 1.282997 C 20 2.592533 1.570163 2.460651 3.470485 5.072690 5.447418 C 21 2.887811 2.509397 3.658591 4.703433 6.306490 6.556420 H 22 5.206289 4.437879 3.186827 2.389027 2.037111 2.078683 H 23 6.527214 5.858294 4.452181 3.382237 2.036662 2.078062 H 24 6.943421 5.873684 4.458659 3.383010 2.036903 1.099842 H 25 5.719721 4.458300 3.195904 2.390021 2.036993 1.100048 H 26 5.368062 4.780600 3.352828 2.270020 1.100038 2.158690 H 27 3.287888 3.719837 5.108960 6.238842 7.905024 8.337950 H 28 2.184700 2.827743 2.683180 3.106890 4.253686 5.302726 H 29 3.884180 5.453325 6.209282 6.969200 8.241629 9.235727 H 30 3.430486 4.721398 5.873595 6.872318 8.401363 9.145306 1 0 C 19 C 20 C 21 H 22 H 23 H 24 ------------------------------------------------------------------------------ C 19 0.000000 C 20 5.764611 0.000000 C 21 6.393499 3.302725 0.000000 H 22 1.100290 5.551840 5.630846 0.000000 H 23 1.100059 6.825725 7.334850 1.768790 0.000000 H 24 2.078031 6.314405 7.601256 3.000138 2.422753 0.000000 H 25 2.078420 4.909319 5.974236 2.424015 3.000065 1.768337 H 26 2.158703 5.372507 6.941316 2.993567 2.601302 2.601426 H 27 8.120339 4.187414 2.057761 7.395328 9.028077 9.394873 H 28 5.028784 3.519564 4.933624 4.959440 5.745433 6.193017 H 29 8.679213 6.180662 5.831821 8.229291 9.269063 10.234230 H 30 8.682100 5.439623 4.055060 8.020167 9.425088 10.218669 0 H 25 H 26 H 27 H 28 H 29 H 30 ------------------------------------------------------------------------------ H 25 0.000000 H 26 2.993200 0.000000 H 27 7.839367 8.360913 0.000000 H 28 5.471742 4.020561 5.447945 0.000000 H 29 9.303416 8.134737 4.855070 4.309689 0.000000 H 30 8.939898 8.603700 2.604252 5.018762 2.513516 0.000000 CYCLE: 1 TIME: 0.30 TIME LEFT: 3599.5 GRAD.: 897.597 HEAT:-30.37026 CYCLE: 2 TIME: 0.30 TIME LEFT: 3599.2 GRAD.: 900.197 HEAT:-71.74796 CYCLE: 3 TIME: 0.39 TIME LEFT: 3598.8 GRAD.: 890.920 HEAT:-97.81312 CYCLE: 4 TIME: 0.24 TIME LEFT: 3598.6 GRAD.: 226.606 HEAT:-107.9467 CYCLE: 5 TIME: 0.40 TIME LEFT: 3598.1 GRAD.: 226.618 HEAT:-108.2465 CYCLE: 6 TIME: 0.15 TIME LEFT: 3598.0 GRAD.: 823.948 HEAT:-82.83111 CYCLE: 7 TIME: 0.37 TIME LEFT: 3597.6 GRAD.: 1065.149 HEAT:-87.50519 CYCLE: 8 TIME: 0.37 TIME LEFT: 3597.3 GRAD.: 664.185 HEAT:-97.51979 CYCLE: 9 TIME: 0.22 TIME LEFT: 3597.0 GRAD.: 583.820 HEAT:-100.2065 CYCLE: 10 TIME: 0.22 TIME LEFT: 3596.8 GRAD.: 446.868 HEAT:-103.4314 CYCLE: 11 TIME: 0.24 TIME LEFT: 3596.6 GRAD.: 393.266 HEAT:-108.1113 CYCLE: 12 TIME: 0.39 TIME LEFT: 3596.2 GRAD.: 385.862 HEAT:-108.5823 CYCLE: 13 TIME: 0.39 TIME LEFT: 3595.8 GRAD.: 362.916 HEAT:-108.7678 CYCLE: 14 TIME: 0.38 TIME LEFT: 3595.4 GRAD.: 331.166 HEAT:-109.1288 CYCLE: 15 TIME: 0.37 TIME LEFT: 3595.0 GRAD.: 303.846 HEAT:-109.6834 CYCLE: 16 TIME: 0.40 TIME LEFT: 3594.6 GRAD.: 313.311 HEAT:-109.7336 CYCLE: 17 TIME: 0.30 TIME LEFT: 3594.3 GRAD.: 165.626 HEAT:-110.0575 CYCLE: 18 TIME: 0.22 TIME LEFT: 3594.1 GRAD.: 260.630 HEAT:-110.8596 CYCLE: 19 TIME: 0.39 TIME LEFT: 3593.7 GRAD.: 176.678 HEAT:-112.7116 CYCLE: 20 TIME: 0.24 TIME LEFT: 3593.5 GRAD.: 167.520 HEAT:-113.2888 CYCLE: 21 TIME: 0.40 TIME LEFT: 3593.1 GRAD.: 223.989 HEAT:-113.3651 CYCLE: 22 TIME: 0.25 TIME LEFT: 3592.8 GRAD.: 231.347 HEAT:-113.5700 CYCLE: 23 TIME: 0.25 TIME LEFT: 3592.6 GRAD.: 272.050 HEAT:-113.6364 CYCLE: 24 TIME: 0.24 TIME LEFT: 3592.3 GRAD.: 242.238 HEAT:-113.8774 CYCLE: 25 TIME: 0.41 TIME LEFT: 3591.9 GRAD.: 286.639 HEAT:-113.9450 CYCLE: 26 TIME: 0.39 TIME LEFT: 3591.5 GRAD.: 340.568 HEAT:-114.0770 CYCLE: 27 TIME: 0.30 TIME LEFT: 3591.2 GRAD.: 429.554 HEAT:-102.9144 CYCLE: 28 TIME: 0.30 TIME LEFT: 3591.0 GRAD.: 294.258 HEAT:-105.4962 CYCLE: 29 TIME: 0.30 TIME LEFT: 3590.7 GRAD.: 302.309 HEAT:-104.1720 CYCLE: 30 TIME: 0.30 TIME LEFT: 3590.4 GRAD.: 380.036 HEAT:-97.02941 CYCLE: 31 TIME: 0.30 TIME LEFT: 3590.1 GRAD.: 290.735 HEAT:-104.1832 CYCLE: 32 TIME: 0.37 TIME LEFT: 3589.7 GRAD.: 177.366 HEAT:-104.7793 CYCLE: 33 TIME: 0.17 TIME LEFT: 3589.5 GRAD.: 122.973 HEAT:-114.2872 CYCLE: 34 TIME: 0.23 TIME LEFT: 3589.3 GRAD.: 134.232 HEAT:-114.4133 CYCLE: 35 TIME: 0.23 TIME LEFT: 3589.1 GRAD.: 159.296 HEAT:-114.4591 CYCLE: 36 TIME: 0.16 TIME LEFT: 3588.9 GRAD.: 87.442 HEAT:-114.8768 CYCLE: 37 TIME: 0.24 TIME LEFT: 3588.7 GRAD.: 87.951 HEAT:-114.9259 CYCLE: 38 TIME: 0.22 TIME LEFT: 3588.4 GRAD.: 99.572 HEAT:-115.0912 CYCLE: 39 TIME: 0.16 TIME LEFT: 3588.3 GRAD.: 86.990 HEAT:-115.1141 CYCLE: 40 TIME: 0.23 TIME LEFT: 3588.0 GRAD.: 84.737 HEAT:-115.3602 CYCLE: 41 TIME: 0.16 TIME LEFT: 3587.9 GRAD.: 72.864 HEAT:-115.7499 CYCLE: 42 TIME: 0.16 TIME LEFT: 3587.7 GRAD.: 87.632 HEAT:-115.8270 CYCLE: 43 TIME: 0.16 TIME LEFT: 3587.6 GRAD.: 45.117 HEAT:-116.1400 CYCLE: 44 TIME: 0.17 TIME LEFT: 3587.4 GRAD.: 47.603 HEAT:-116.3353 CYCLE: 45 TIME: 0.41 TIME LEFT: 3587.0 GRAD.: 118.552 HEAT:-116.3634 CYCLE: 46 TIME: 0.39 TIME LEFT: 3586.6 GRAD.: 135.353 HEAT:-116.3863 CYCLE: 47 TIME: 0.38 TIME LEFT: 3586.2 GRAD.: 152.181 HEAT:-116.3985 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 48 TIME: 0.39 TIME LEFT: 3585.8 GRAD.: 173.389 HEAT:-116.4012 CYCLE: 49 TIME: 0.38 TIME LEFT: 3585.4 GRAD.: 144.910 HEAT:-116.5176 CYCLE: 50 TIME: 0.40 TIME LEFT: 3585.0 GRAD.: 187.768 HEAT:-116.5390 CYCLE: 51 TIME: 0.37 TIME LEFT: 3584.7 GRAD.: 106.115 HEAT:-116.6245 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 52 TIME: 0.39 TIME LEFT: 3584.3 GRAD.: 122.857 HEAT:-116.6273 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 53 TIME: 0.38 TIME LEFT: 3583.9 GRAD.: 77.221 HEAT:-116.6299 CYCLE: 54 TIME: 0.31 TIME LEFT: 3583.6 GRAD.: 132.035 HEAT:-20.12787 CYCLE: 55 TIME: 0.30 TIME LEFT: 3583.3 GRAD.: 75.595 HEAT: 128.9160 CYCLE: 56 TIME: 0.32 TIME LEFT: 3583.0 GRAD.: 143.478 HEAT: 84.07075 CYCLE: 57 TIME: 0.30 TIME LEFT: 3582.7 GRAD.: 105.086 HEAT: 27.44674 CYCLE: 58 TIME: 0.30 TIME LEFT: 3582.4 GRAD.: 52.858 HEAT: 9.490732 CYCLE: 59 TIME: 0.30 TIME LEFT: 3582.1 GRAD.: 42.460 HEAT: 67.37824 CYCLE: 60 TIME: 0.32 TIME LEFT: 3581.7 GRAD.: 80.489 HEAT: 45.27598 CYCLE: 61 TIME: 0.32 TIME LEFT: 3581.4 GRAD.: 207.793 HEAT:-21.00575 CYCLE: 62 TIME: 0.30 TIME LEFT: 3581.1 GRAD.: 90.698 HEAT: 18.50399 CYCLE: 63 TIME: 0.30 TIME LEFT: 3580.8 GRAD.: 64.730 HEAT: 2.328753 CYCLE: 64 TIME: 0.30 TIME LEFT: 3580.5 GRAD.: 155.094 HEAT: 18.88314 HEAT OF FORMATION IS ESSENTIALLY STATIONARY ------------------------------------------------------------------------------- AM1 ANALYT MMOK GEO-OK PRECISE CHARGE=0 created by wmopcrt() for mopac PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION VERSION 6.00 FINAL HEAT OF FORMATION = -16.88000 KCAL TOTAL ENERGY = -4590.51411 EV ELECTRONIC ENERGY = -26625.71677 EV CORE-CORE REPULSION = 22035.20266 EV GRADIENT NORM = 119.26991 IONIZATION POTENTIAL = 9.41170 NO. OF FILLED LEVELS = 55 MOLECULAR WEIGHT = 315.679 SCF CALCULATIONS = 147 COMPUTATION TIME = 19.847 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 F BOND 5.586064 -0.005527 KCAL/ANGSTROM 2 3 F BOND 2.199677 14.293769 KCAL/ANGSTROM 3 3 F ANGLE 133.738471 -7.056509 KCAL/RADIAN 4 4 F BOND 2.171683 1.419294 KCAL/ANGSTROM 5 4 F ANGLE 60.190949 -39.005485 KCAL/RADIAN 6 4 F DIHEDRAL 294.672331 -1.759941 KCAL/RADIAN 7 5 O BOND 4.134053 -13.200317 KCAL/ANGSTROM 8 5 O ANGLE 79.686536 15.749104 KCAL/RADIAN 9 5 O DIHEDRAL 132.597805 -35.283289 KCAL/RADIAN 10 6 O BOND 2.226303 3.480495 KCAL/ANGSTROM 11 6 O ANGLE 43.940972 -27.514934 KCAL/RADIAN 12 6 O DIHEDRAL 307.835862 -34.896520 KCAL/RADIAN 13 7 N BOND 2.338812 12.400099 KCAL/ANGSTROM 14 7 N ANGLE 48.525017 -45.293861 KCAL/RADIAN 15 7 N DIHEDRAL 214.458677 39.258511 KCAL/RADIAN 16 8 C BOND 1.386953 1.802020 KCAL/ANGSTROM 17 8 C ANGLE 141.870346 -1.408637 KCAL/RADIAN 18 8 C DIHEDRAL 89.080963 -11.467977 KCAL/RADIAN 19 9 C BOND 1.429910 31.176259 KCAL/ANGSTROM 20 9 C ANGLE 119.972287 -15.147949 KCAL/RADIAN 21 9 C DIHEDRAL 134.378331 -10.499326 KCAL/RADIAN 22 10 C BOND 1.383302 -3.304060 KCAL/ANGSTROM 23 10 C ANGLE 117.930231 -1.439320 KCAL/RADIAN 24 10 C DIHEDRAL 178.126176 -6.361085 KCAL/RADIAN 25 11 C BOND 1.398846 -4.261995 KCAL/ANGSTROM 26 11 C ANGLE 120.292930 -0.686087 KCAL/RADIAN 27 11 C DIHEDRAL 358.580445 -0.737746 KCAL/RADIAN 28 12 C BOND 1.401717 10.748238 KCAL/ANGSTROM 29 12 C ANGLE 122.742870 3.424660 KCAL/RADIAN 30 12 C DIHEDRAL 1.413772 3.520931 KCAL/RADIAN 31 13 C BOND 1.425917 31.401504 KCAL/ANGSTROM 32 13 C ANGLE 118.169173 0.062212 KCAL/RADIAN 33 13 C DIHEDRAL 311.798058 0.249973 KCAL/RADIAN 34 14 C BOND 1.453162 -0.722833 KCAL/ANGSTROM 35 14 C ANGLE 148.264954 -27.997146 KCAL/RADIAN 36 14 C DIHEDRAL 311.204992 -0.321258 KCAL/RADIAN 37 15 C BOND 1.441162 -8.142112 KCAL/ANGSTROM 38 15 C ANGLE 105.487073 -0.858029 KCAL/RADIAN 39 15 C DIHEDRAL 203.294195 -3.206355 KCAL/RADIAN 40 16 C BOND 1.197095 -1.617685 KCAL/ANGSTROM 41 16 C ANGLE 180.756451 -0.001071 KCAL/RADIAN 42 16 C DIHEDRAL 134.805525 -0.005630 KCAL/RADIAN 43 17 C BOND 1.415027 -0.446190 KCAL/ANGSTROM 44 17 C ANGLE 179.794374 0.315259 KCAL/RADIAN 45 17 C DIHEDRAL 99.028981 -0.003388 KCAL/RADIAN 46 18 C BOND 1.516596 1.866948 KCAL/ANGSTROM 47 18 C ANGLE 118.800524 -1.657191 KCAL/RADIAN 48 18 C DIHEDRAL 290.028366 -0.010423 KCAL/RADIAN 49 19 C BOND 1.516619 2.060255 KCAL/ANGSTROM 50 19 C ANGLE 118.950088 -1.695039 KCAL/RADIAN 51 19 C DIHEDRAL 68.623127 0.024419 KCAL/RADIAN 52 20 C BOND 1.382213 15.830357 KCAL/ANGSTROM 53 20 C ANGLE 98.365801 -27.091201 KCAL/RADIAN 54 20 C DIHEDRAL 7.378616 -21.890051 KCAL/RADIAN 55 21 C BOND 1.234317 -6.624535 KCAL/ANGSTROM 56 21 C ANGLE 36.688199 1.882534 KCAL/RADIAN 57 21 C DIHEDRAL 255.048421 -2.464784 KCAL/RADIAN 58 22 H BOND 1.104692 0.172014 KCAL/ANGSTROM 59 22 H ANGLE 118.872983 0.012888 KCAL/RADIAN 60 22 H DIHEDRAL 1.415633 0.383266 KCAL/RADIAN 61 23 H BOND 1.104631 -0.066166 KCAL/ANGSTROM 62 23 H ANGLE 117.861671 -0.034690 KCAL/RADIAN 63 23 H DIHEDRAL 142.516005 0.475982 KCAL/RADIAN 64 24 H BOND 1.104604 -0.007165 KCAL/ANGSTROM 65 24 H ANGLE 117.909378 -0.010068 KCAL/RADIAN 66 24 H DIHEDRAL 217.875068 -0.217078 KCAL/RADIAN 67 25 H BOND 1.104792 0.156920 KCAL/ANGSTROM 68 25 H ANGLE 118.906977 0.061383 KCAL/RADIAN 69 25 H DIHEDRAL 359.157276 0.014292 KCAL/RADIAN 70 26 H BOND 1.110943 -0.126555 KCAL/ANGSTROM 71 26 H ANGLE 112.906711 -0.677593 KCAL/RADIAN 72 26 H DIHEDRAL 145.798995 0.000396 KCAL/RADIAN 73 27 H BOND 0.998507 -0.084209 KCAL/ANGSTROM 74 27 H ANGLE 90.261290 -0.099783 KCAL/RADIAN 75 27 H DIHEDRAL 230.699405 0.211630 KCAL/RADIAN 76 28 H BOND 1.102221 0.595329 KCAL/ANGSTROM 77 28 H ANGLE 121.277945 -0.163871 KCAL/RADIAN 78 28 H DIHEDRAL 179.849002 -0.220342 KCAL/RADIAN 79 29 H BOND 1.102173 -0.631638 KCAL/ANGSTROM 80 29 H ANGLE 119.672940 0.050619 KCAL/RADIAN 81 29 H DIHEDRAL 179.505554 0.149144 KCAL/RADIAN 82 30 H BOND 1.098342 0.176639 KCAL/ANGSTROM 83 30 H ANGLE 120.851785 -0.000179 KCAL/RADIAN 84 30 H DIHEDRAL 358.011840 0.169158 KCAL/RADIAN 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 Cl 2 F 5.58606 * 1 3 F 2.19968 * 133.73847 * 2 1 4 F 2.17168 * 60.19095 * -65.32767 * 3 2 1 5 O 4.13405 * 79.68654 * 132.59781 * 4 3 2 6 O 2.22630 * 43.94097 * -52.16414 * 5 4 3 7 N 2.33881 * 48.52502 * -145.54132 * 5 4 3 8 C 1.38695 * 141.87035 * 89.08096 * 7 5 4 9 C 1.42991 * 119.97229 * 134.37833 * 8 7 5 10 C 1.38330 * 117.93023 * 178.12618 * 9 8 7 11 C 1.39885 * 120.29293 * -1.41955 * 10 9 8 12 C 1.40172 * 122.74287 * 1.41377 * 11 10 9 13 C 1.42592 * 118.16917 * -48.20194 * 8 7 5 14 C 1.45316 * 148.26495 * -48.79501 * 6 5 4 15 C 1.44116 * 105.48707 * -156.70580 * 14 6 5 16 C 1.19710 * 179.24355 * -45.19447 * 15 14 6 17 C 1.41503 * 179.79437 * 99.02898 * 16 15 6 18 C 1.51660 * 118.80052 * -69.97163 * 17 16 6 19 C 1.51662 * 118.95009 * 68.62313 * 17 16 18 20 C 1.38221 * 98.36580 * 7.37862 * 2 1 11 21 C 1.23432 * 36.68820 * -104.95158 * 5 4 3 22 H 1.10469 * 118.87298 * 1.41563 * 19 17 16 23 H 1.10463 * 117.86167 * 142.51600 * 19 17 16 24 H 1.10460 * 117.90938 * -142.12493 * 18 17 16 25 H 1.10479 * 118.90698 * -0.84272 * 18 17 16 26 H 1.11094 * 112.90671 * 145.79900 * 17 16 19 27 H 0.99851 * 90.26129 * -129.30059 * 7 5 4 28 H 1.10222 * 121.27794 * 179.84900 * 12 11 10 29 H 1.10217 * 119.67294 * 179.50555 * 10 9 8 30 H 1.09834 * 120.85179 * -1.98816 * 9 8 7 INTERATOMIC DISTANCES 0 Cl 1 F 2 F 3 F 4 O 5 O 6 ------------------------------------------------------------------------------ Cl 1 0.000000 F 2 5.586064 0.000000 F 3 7.282383 2.199677 0.000000 F 4 6.189678 2.192119 2.171683 0.000000 O 5 7.822972 5.550527 4.311836 4.134053 0.000000 O 6 6.391253 3.630050 2.737014 2.965222 2.226303 0.000000 N 7 5.823684 4.591240 4.316659 3.123030 2.338812 2.403997 C 8 4.438420 4.203387 4.576988 3.274284 3.535104 2.821813 C 9 3.941846 5.273926 5.930514 4.402185 4.653357 4.228525 C 10 2.652008 5.438520 6.530202 5.063480 5.858454 5.055672 C 11 1.679995 4.643858 6.026865 4.838192 6.167979 4.866295 C 12 2.653185 3.438944 4.760935 3.902249 5.432156 3.780651 C 13 3.951256 3.122243 3.838530 2.949640 4.056414 2.494150 C 14 5.222795 2.484425 2.542822 2.482013 3.545571 1.453162 C 15 5.374205 2.838706 3.029674 3.682883 4.495694 2.303702 C 16 5.791107 3.575084 3.811396 4.780428 5.446104 3.329854 C 17 6.534247 4.698481 4.956834 6.127232 6.672718 4.649694 C 18 7.913943 5.223337 5.146539 6.728145 7.347597 5.394694 C 19 7.857347 5.887263 5.659390 7.082867 6.909272 5.163878 C 20 5.946542 1.382213 1.396082 1.347103 4.195571 2.406093 C 21 6.643233 4.528117 3.676198 3.229579 1.234317 1.388722 H 22 8.215838 6.000610 5.404867 6.878509 6.166041 4.652663 H 23 8.288262 6.876778 6.755084 8.113073 7.778340 6.116792 H 24 8.380094 5.882945 6.008346 7.575789 8.439537 6.449278 H 25 8.311499 4.826329 4.432673 6.234546 6.984947 5.084097 H 26 6.057890 5.104053 5.750236 6.677140 7.436534 5.389033 H 27 6.370133 5.491274 5.151179 3.829430 2.547226 3.281331 H 28 2.828494 3.176032 4.729988 4.252227 6.092715 4.176511 H 29 2.805188 6.447636 7.607583 6.052540 6.768722 6.123704 H 30 4.817588 6.181264 6.647448 5.019848 4.784111 4.850787 1 0 N 7 C 8 C 9 C 10 C 11 C 12 ------------------------------------------------------------------------------ N 7 0.000000 C 8 1.386953 0.000000 C 9 2.439229 1.429910 0.000000 C 10 3.680961 2.410630 1.383302 0.000000 C 11 4.145534 2.759402 2.412971 1.398846 0.000000 C 12 3.690656 2.436092 2.854951 2.458179 1.401717 0.000000 C 13 2.413319 1.425917 2.495420 2.829443 2.412428 1.405463 C 14 2.764920 2.495295 3.833589 4.326749 3.825491 2.570011 C 15 4.067451 3.650711 4.848436 5.068906 4.269751 2.911553 C 16 5.206141 4.736125 5.837005 5.896319 4.949312 3.642949 C 17 6.578114 6.072043 7.086838 7.010761 5.963737 4.755484 C 18 7.563902 7.231339 8.360764 8.375853 7.333614 6.053589 C 19 7.278196 6.977222 8.049856 8.115096 7.194680 6.010252 C 20 3.479832 3.426330 4.699738 5.194794 4.676160 3.462858 C 21 1.401626 2.411159 3.672628 4.790339 4.993975 4.219670 H 22 6.839190 6.730306 7.872288 8.116982 7.352178 6.157910 H 23 8.131256 7.762337 8.735812 8.708841 7.770410 6.691029 H 24 8.566797 8.151497 9.223320 9.122695 7.990092 6.757436 H 25 7.354961 7.179122 8.414087 8.563527 7.587319 6.232556 H 26 7.068009 6.365127 7.207423 6.918712 5.762343 4.700531 H 27 0.998507 2.061867 2.606424 3.975414 4.714728 4.489929 H 28 4.588088 3.442577 3.956983 3.456081 2.187236 1.102221 H 29 4.586075 3.418469 2.153566 1.102173 2.171317 3.447725 H 30 2.698724 2.204948 1.098342 2.166750 3.416950 3.953214 0 C 13 C 14 C 15 C 16 C 17 C 18 ------------------------------------------------------------------------------ C 13 0.000000 C 14 1.500777 0.000000 C 15 2.427043 1.441162 0.000000 C 16 3.480530 2.638200 1.197095 0.000000 C 17 4.811900 4.053217 2.612119 1.415027 0.000000 C 18 5.977964 4.962894 3.598811 2.523908 1.516596 0.000000 C 19 5.866650 4.964624 3.600063 2.525871 1.516619 1.497230 C 20 2.598318 1.617537 2.484818 3.502395 4.814402 5.382798 C 21 2.832098 2.443931 3.557317 4.619114 5.940677 6.756768 H 22 5.773239 4.764085 3.567629 2.748492 2.266820 2.256705 H 23 6.675745 5.912601 4.537581 3.434001 2.255263 2.251319 H 24 6.842751 5.909480 4.535444 3.431372 2.255767 1.104604 H 25 5.968183 4.761543 3.566056 2.745983 2.267264 1.104792 H 26 5.069252 4.603586 3.210960 2.111931 1.110943 2.268503 H 27 3.316010 3.762391 5.054961 6.179717 7.537090 8.526623 H 28 2.179437 2.820973 2.676543 3.121160 4.058264 5.326259 H 29 3.931332 5.428877 6.138300 6.914255 7.964250 9.364760 H 30 3.489408 4.700187 5.795600 6.810686 8.073034 9.327165 1 0 C 19 C 20 C 21 H 22 H 23 H 24 ------------------------------------------------------------------------------ C 19 0.000000 C 20 5.780110 0.000000 C 21 6.417707 3.233972 0.000000 H 22 1.104692 5.640815 5.836515 0.000000 H 23 1.104631 6.817260 7.309725 1.833100 0.000000 H 24 2.252784 6.232643 7.816319 3.164613 2.572456 0.000000 H 25 2.253942 4.916581 6.462793 2.582124 3.160998 1.833478 H 26 2.268455 5.408974 6.608873 3.169823 2.564260 2.565166 H 27 8.184313 4.379265 2.045350 7.693272 9.012165 9.541084 H 28 5.443441 3.545232 4.899163 5.766151 6.096960 5.916220 H 29 9.070231 6.261762 5.765142 9.099288 9.599854 10.073590 H 30 8.953283 5.496396 4.012131 8.691530 9.633563 10.224248 0 H 25 H 26 H 27 H 28 H 29 H 30 ------------------------------------------------------------------------------ H 25 0.000000 H 26 3.171289 0.000000 H 27 8.310237 8.018403 0.000000 H 28 5.576277 3.878254 5.457695 0.000000 H 29 9.602108 7.784976 4.711788 4.353194 0.000000 H 30 9.346393 8.233315 2.436182 5.055255 2.498270 0.000000 EIGENVALUES -51.86812 -48.91548 -48.26892 -42.21301 -39.85124 -39.33999 -38.47079 -38.08843 -36.20924 -34.83608 -32.61643 -30.89319 -29.32934 -25.93254 -25.44785 -24.70477 -24.05039 -23.61171 -21.56114 -20.75259 -20.04335 -19.63858 -19.32782 -19.10770 -18.46436 -17.64334 -17.26451 -16.83053 -16.59990 -16.48708 -16.12115 -15.61310 -15.37619 -15.32837 -15.12308 -14.96233 -14.76326 -14.48019 -14.39297 -14.36349 -13.95768 -13.76607 -13.67389 -13.34036 -13.22602 -12.65184 -12.63888 -12.30581 -12.22696 -11.99031 -11.78787 -11.18174 -10.70790 -10.66189 -9.41170 -0.78950 -0.55762 0.31969 0.49901 0.81898 0.98249 1.15950 1.31216 1.77801 2.01116 2.37085 2.46797 2.85014 2.91156 3.18398 3.23077 3.23627 3.31921 3.35754 3.45255 3.58836 3.66951 3.73330 3.87407 4.08383 4.10336 4.22326 4.30375 4.48843 4.50463 4.55183 4.63619 4.67884 4.79954 4.88377 5.68685 6.04249 6.26895 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 Cl 0.0053 6.9947 2 F -0.1601 7.1601 3 F -0.1501 7.1501 4 F -0.1455 7.1455 5 O -0.2981 6.2981 6 O -0.2100 6.2100 7 N -0.3134 5.3134 8 C 0.0921 3.9079 9 C -0.1670 4.1670 10 C -0.0695 4.0695 11 C -0.1039 4.1039 12 C -0.0402 4.0402 13 C -0.1566 4.1566 14 C 0.2633 3.7367 15 C -0.2202 4.2202 16 C -0.0145 4.0145 17 C -0.0951 4.0951 18 C -0.1870 4.1870 19 C -0.1863 4.1863 20 C 0.3960 3.6040 21 C 0.3921 3.6079 22 H 0.1268 0.8732 23 H 0.1171 0.8829 24 H 0.1175 0.8825 25 H 0.1266 0.8734 26 H 0.1436 0.8564 27 H 0.2575 0.7425 28 H 0.1694 0.8306 29 H 0.1567 0.8433 30 H 0.1537 0.8463 DIPOLE X Y Z TOTAL POINT-CHG. -3.790 -0.706 1.591 4.171 HYBRID -0.436 0.073 -0.507 0.672 SUM -4.226 -0.633 1.085 4.409 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Cl 0.0000 0.0000 0.0000 2 F 5.5861 0.0000 0.0000 3 F 7.1069 1.5893 0.0000 4 F 5.7922 1.3531 -1.7123 5 O 5.5132 5.4353 -1.1225 6 O 5.2698 3.6138 0.1340 7 N 3.9419 3.8650 -1.8541 8 C 2.9748 2.9889 -1.3843 9 C 1.6942 2.9319 -2.0178 10 C 0.7751 2.0152 -1.5399 11 C 1.1154 1.1574 -0.4886 12 C 2.3646 1.1945 0.1462 13 C 3.3179 2.1241 -0.3038 14 C 4.6821 2.2949 0.2980 15 C 4.6569 2.0588 1.7194 16 C 4.6508 1.8680 2.9012 17 C 4.6388 1.6440 4.2983 18 C 5.9569 1.4179 5.0135 19 C 5.2167 2.7035 5.2168 20 C 5.7872 1.3177 -0.3657 21 C 4.9080 4.3700 -0.9731 22 H 5.6119 3.6352 4.7741 23 H 4.7090 2.8835 6.1811 24 H 5.9810 0.6752 5.8307 25 H 6.8914 1.4199 4.4242 26 H 3.7460 1.0764 4.6375 27 H 3.7261 4.4408 -2.6409 28 H 2.6062 0.5085 0.9743 29 H -0.2237 1.9525 -2.0017 30 H 1.4505 3.5981 -2.8564 ATOMIC ORBITAL ELECTRON POPULATIONS 1.98082 1.57833 1.53584 1.89970 1.92775 1.95148 1.36277 1.91810 1.93183 1.35202 1.94230 1.92396 1.91758 1.95712 1.95469 1.31608 1.91676 1.49189 1.17657 1.71291 1.88137 1.62783 1.27160 1.42918 1.47149 1.26533 1.36599 1.21056 1.19517 0.88132 0.90151 0.92990 1.21916 0.90507 1.02237 1.02043 1.21687 0.99254 0.92618 0.93388 1.20627 0.92755 0.97234 0.99779 1.21970 0.89353 0.95315 0.97383 1.19828 0.94180 1.01662 0.99988 1.17947 0.88011 0.80450 0.87265 1.19533 1.05187 1.06439 0.90860 1.19990 0.96548 0.93984 0.90926 1.17422 1.00028 1.06759 0.85302 1.22595 0.94425 0.99510 1.02167 1.22592 1.02141 0.93976 0.99925 1.21726 0.82054 0.80269 0.76351 1.21602 0.79685 0.82704 0.76801 0.87325 0.88292 0.88253 0.87336 0.85641 0.74249 0.83063 0.84334 0.84635 TOTAL CPU TIME: 19.85 SECONDS == MOPAC DONE ==