******************************************************************************* ** 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 O 2 C 1.24700 * 1 3 O 1.24680 * 127.10288 * 2 1 4 C 1.52588 * 117.23559 * 175.60534 * 2 1 3 5 H 1.09057 * 109.64440 * 161.67576 * 4 2 1 6 N 1.45877 * 103.12900 * -80.50267 * 4 2 1 7 H 1.00165 * 109.99374 * -173.52020 * 6 4 2 8 H 0.99720 * 109.03348 * 67.43591 * 6 4 2 9 H 1.00578 * 110.15746 * -53.22689 * 6 4 2 10 C 1.53401 * 112.60725 * 39.46719 * 4 2 1 11 H 1.09015 * 108.80915 * -62.67879 * 10 4 2 12 H 1.09036 * 106.74059 * 173.99745 * 10 4 2 13 C 1.54136 * 112.00661 * 57.67571 * 10 4 2 14 H 1.09052 * 110.11039 * 104.04576 * 13 10 4 15 H 1.08978 * 108.06128 * -23.58153 * 13 10 4 16 S 1.82173 * 106.93249 * -136.35534 * 13 10 4 17 C 1.78298 * 108.46211 * -80.27210 * 16 13 10 18 H 1.08973 * 109.48276 * 57.88183 * 17 16 13 19 H 1.08962 * 109.44340 * -62.09828 * 17 16 13 20 H 1.08987 * 103.47780 * 177.92183 * 17 16 13 21 C 1.83622 * 111.62742 * 158.86655 * 16 13 10 22 H 1.09050 * 109.02226 * 97.29572 * 21 16 13 23 H 1.09047 * 104.63142 * -26.52215 * 21 16 13 24 C 1.53323 * 111.26333 * -142.46706 * 21 16 13 25 H 1.08986 * 107.11136 * 62.54227 * 24 21 16 26 O 1.44603 * 115.89333 * -176.62482 * 24 21 16 27 C 1.52922 * 112.64673 * -55.07852 * 24 21 16 28 H 1.08975 * 110.56031 * -19.08134 * 27 24 21 29 O 1.44765 * 108.30795 * 103.66788 * 27 24 21 30 H 0.99040 * 109.71638 * -176.00835 * 29 27 24 31 C 1.52411 * 102.76823 * -137.14728 * 27 24 21 32 H 1.08953 * 110.32400 * 93.03300 * 31 27 24 33 O 1.44752 * 112.67824 * -141.68945 * 31 27 24 34 H 0.99870 * 109.37131 * 153.55004 * 33 31 27 35 C 1.45014 * 99.81610 * 166.13344 * 26 24 21 36 H 1.09020 * 107.20776 * 54.69388 * 35 26 24 37 N 1.48206 * 122.48549 * 178.47148 * 35 26 24 38 C 1.33510 * 127.84178 * 47.97332 * 37 35 26 39 H 1.09225 * 126.23620 * -23.82621 * 38 37 35 40 N 1.33180 * 107.53435 * 155.29612 * 38 37 35 41 C 1.33596 * 108.81400 * -0.09107 * 40 38 37 42 C 1.33768 * 119.47532 * -157.30985 * 37 35 26 43 N 1.35118 * 129.80116 * 18.58099 * 42 37 35 44 C 1.41460 * 120.02788 * -173.36529 * 43 42 37 45 H 1.09421 * 121.00369 * 175.12557 * 44 43 42 46 N 1.40943 * 116.43184 * -0.34541 * 44 43 42 47 C 1.34974 * 133.94651 * -174.76620 * 41 40 38 48 N 1.32473 * 117.37639 * 0.92270 * 47 41 40 49 H 1.00230 * 119.87129 * 176.96703 * 48 47 41 50 H 1.00175 * 120.71947 * -1.08416 * 48 47 41 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.0000 0.0000 0.0000 2 C 1.2470 0.0000 0.0000 3 O 1.9991 0.9944 0.0000 4 C 1.9453 -1.3527 0.1040 5 H 2.9800 -1.2576 -0.2272 6 N 1.8885 -1.6461 1.5318 7 H 2.4164 -2.4733 1.7327 8 H 0.9392 -1.8019 1.7943 9 H 2.2675 -0.8778 2.0588 10 C 1.2431 -2.4433 -0.7150 11 H 0.2390 -2.5903 -0.3168 12 H 1.8738 -3.3312 -0.6617 13 C 1.1368 -2.0675 -2.2061 14 H 1.8716 -2.6262 -2.7869 15 H 1.1902 -0.9820 -2.2856 16 S -0.5484 -2.5028 -2.7441 17 C -0.6023 -4.2551 -3.0692 18 H -0.3124 -4.8004 -2.1714 19 H 0.0869 -4.4952 -3.8783 20 H -1.6422 -4.4305 -3.3443 21 C -1.0358 -1.5804 -4.2551 22 H -0.8672 -2.2127 -5.1274 23 H -0.4438 -0.6652 -4.2222 24 C -2.5148 -1.1786 -4.2084 25 H -2.6385 -0.5092 -3.3573 26 O -3.0253 -0.5114 -5.3853 27 C -3.4426 -2.3731 -3.9828 28 H -2.9336 -3.3048 -4.2286 29 O -3.8853 -2.3510 -2.6047 30 H -4.4368 -3.1522 -2.4181 31 C -4.5784 -2.1073 -4.9637 32 H -4.3860 -2.6102 -5.9108 33 O -5.8743 -2.4658 -4.4274 34 H -6.5797 -1.9135 -4.8687 35 C -4.4489 -0.6069 -5.1257 36 H -4.6270 -0.1732 -4.1414 37 N -5.4648 -0.0307 -6.0380 38 C -5.5400 -0.1575 -7.3649 39 H -4.7115 -0.3836 -8.0399 40 N -6.8125 0.0228 -7.7138 41 C -7.5317 0.2593 -6.6130 42 C -6.6819 0.2625 -5.5667 43 N -7.0967 0.4392 -4.2930 44 C -8.4732 0.6083 -4.0138 45 H -8.8354 0.6734 -2.9833 46 N -9.3451 0.5874 -5.1209 47 C -8.8501 0.4182 -6.3717 48 N -9.6749 0.3156 -7.4033 49 H -10.6647 0.3817 -7.2596 50 H -9.3226 0.1434 -8.3251 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 THERE ARE 74 DOUBLY FILLED LEVELS RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 74 NO. OF SINGLY OCCUPIED LEVELS = 1 KEYWORD 'ANALYT' CANNOT BE USED HERE: ANALYICAL C.I. DERIVATIVES MUST USE FINITE DIFFERENCES TO CORRECT, REMOVE KEYWORD 'ANALYT' OR ADD 'NOANCI'