<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> **** VAMP **** Erlangen Vectorized Molecular Orbital Package Version 4.30 (based on AMPAC 1.0 and MOPAC 4.0) <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> AM1 Calculation Results <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> <> PARASOK - Use some mixed parameters in an AM1,PM3 or MNDOC calc. <> S1978 - 1978 SULFUR PARAMETERS TO BE USED <> GRAPH - Generate file for graphics <> <> <> <> CHARGE ON SYSTEM = -1 <> <> <> <> T= - A TIME of 100.0 seconds requested <> DUMP=N - Restart file written every 1800.0 seconds <> 1SCF - Do 1 SCF and then STOP <> AM1 - The AM1 Hamiltonian to be used <> PRECISE - Criteria to be increased by 10-100x <> NOINTER - Interatomic distances not to be printed <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> NOINTER T=100 AM1 CHARGE=-1 PRECISE 1SCF PARASOK S1978 GRAPH Three Tripeptides. Test for Supercomputers Heat of Formation should be -778.608 Kcal/mole Atom Atomic Bond Length Bond Angle Twist Angle Number Symbol (Angstroms) (degrees) (degrees) 1 N 2 C 1.44310 1 3 C 1.54292 114.94647 2 1 4 O 1.25176 120.81164 137.93802 3 2 1 5 C 1.52622 113.71639 -124.35562 2 1 3 6 N 1.37751 * 118.52841 * -38.62469 * 3 2 1 7 C 1.43717 * 153.34813 * 142.25798 * 6 2 1 8 C 1.54628 * 107.18468 * 83.61325 * 7 2 1 9 O 1.24634 * 158.50999 * -178.47680 * 8 2 1 10 C 1.54014 * 130.23829 * -48.92023 * 7 2 1 11 C 1.47261 * 104.39662 * 21.43749 * 10 2 1 12 N 1.39420 * 79.69506 * -18.15026 * 11 2 1 13 C 1.41917 * 139.00333 * 84.32536 * 11 2 1 14 C 1.38575 * 137.82610 * 49.43341 * 12 2 1 15 N 1.36291 * 114.46523 * 140.03378 * 14 2 1 16 N 4.44395 73.65187 -22.49177 1 2 3 17 C 1.43633 136.35791 94.10130 16 2 1 18 C 1.53018 91.67950 139.06736 17 2 1 19 O 1.23514 151.92732 86.39895 18 2 1 20 C 1.53185 100.15156 31.16752 17 2 1 21 S 1.73277 113.38244 -72.42082 20 17 16 22 O 1.35611 124.15469 1.72436 18 17 16 23 N 7.70095 131.08123 32.67108 5 2 1 24 C 1.44742 51.22030 -117.27730 23 5 2 25 C 1.54874 112.12863 17.37443 24 23 5 26 O 1.25065 120.85910 -132.82801 25 24 23 27 C 1.53688 115.83887 -106.17321 24 23 5 28 C 1.51272 110.11565 -53.44211 27 24 23 29 O 1.24694 122.14527 -78.68928 28 27 24 30 N 1.37937 118.10920 98.59519 28 27 24 31 N 7.01329 * 56.74332 * -72.87168 * 3 2 1 32 C 1.44568 * 30.96665 * 30.93638 * 31 2 1 33 C 1.55020 * 71.23845 * -47.72708 * 32 2 1 34 O 1.24555 * 117.21504 * -5.96864 * 33 2 1 35 C 1.52930 * 103.87222 * 57.75268 * 32 2 1 36 C 1.51955 * 51.92740 * 73.93100 * 35 2 1 37 O 1.26628 * 125.58037 * 66.18124 * 36 2 1 38 O 1.27394 * 18.80006 * 147.81797 * 36 2 1 39 N 5.57100 31.01333 -68.09580 3 2 1 40 C 1.43746 95.19143 -71.69193 39 2 1 41 C 1.52648 56.76229 -125.92221 40 2 1 42 O 1.23214 127.70630 -50.89628 41 40 39 43 C 1.55155 114.30499 89.90870 40 39 33 44 C 1.52192 108.91541 -177.67647 43 40 39 45 C 1.51291 112.19977 57.71625 43 40 39 46 C 1.50689 112.35936 159.25443 44 43 40 47 O 1.36459 118.73326 132.05775 41 40 39 48 N 7.76947 153.84810 -151.87697 21 20 17 49 C 1.44013 89.36365 -106.98387 48 21 20 50 C 1.54680 117.18001 -5.46236 49 48 21 51 O 1.24903 119.63567 148.03085 50 49 48 52 C 1.53357 113.08092 -129.52898 49 48 21 53 C 1.49888 115.11075 -49.50815 52 49 48 54 O 1.23250 124.68123 151.24994 53 52 49 55 O 1.36277 122.04609 -31.83691 53 52 49 56 N 10.64810 * 98.31978 * 11.80806 * 3 2 1 57 C 1.44336 * 15.48769 * -52.83939 * 56 2 1 58 C 1.54695 * 59.57550 * 59.68799 * 57 2 1 59 O 1.24473 * 103.88490 * 115.29920 * 58 2 1 60 C 1.54522 * 60.10513 * -164.03163 * 57 2 1 61 O 1.41487 * 49.52783 * -81.63836 * 60 2 1 62 N 6.89330 143.73197 -25.21313 1 2 3 63 C 8.03249 73.67994 18.34323 3 2 1 64 C 9.36889 68.93287 18.92546 3 2 1 65 O 1.23309 88.47988 57.75989 64 2 1 66 O 1.35858 157.59804 -124.65307 64 2 1 67 H 0.99966 110.94284 -41.65272 1 2 3 68 H 1.00779 111.45216 80.33596 1 2 3 69 H 1.13522 106.91334 116.16086 2 1 3 70 H 1.11878 110.25371 -59.51461 5 2 1 71 H 1.11819 110.78307 60.92141 5 2 1 72 H 1.11614 108.99888 -178.84489 5 2 1 73 H 1.00187 * 121.22321 * -8.91429 * 6 3 2 74 H 1.13738 * 108.08432 * 49.39601 * 7 6 3 75 H 1.12525 * 106.61915 * -162.61067 * 10 7 6 76 H 1.12382 * 109.42471 * -45.83086 * 10 7 6 77 H 1.08923 * 127.39437 * -2.46964 * 13 11 10 78 H 1.09484 * 121.80798 * 177.70199 * 14 12 11 79 H 0.99334 120.46659 4.49682 16 8 7 80 H 1.13957 107.91454 29.55224 17 16 8 81 H 1.11494 111.72698 50.26793 20 17 16 82 H 1.11855 109.24403 171.60451 20 17 16 83 H 1.32945 101.07326 37.44461 21 20 17 84 H 0.97070 112.30334 1.92960 22 18 17 85 H 1.00003 74.06847 107.12661 23 5 2 86 H 1.00083 158.94781 -149.55247 23 5 2 87 H 1.13330 106.84270 134.03277 24 23 5 88 H 1.11924 109.91005 71.03761 27 24 23 89 H 1.12359 108.52456 -171.93851 27 24 23 90 H 0.98737 120.09744 15.03332 30 28 27 91 H 0.99068 118.73787 173.82095 30 28 27 92 H 0.99447 * 119.43670 * -1.67601 * 31 25 24 93 H 1.13868 109.36709 38.92492 32 31 25 94 H 1.12164 * 110.55820 * -38.39427 * 35 32 31 95 H 1.12130 * 110.29784 * 81.19695 * 35 32 31 96 H 0.99618 120.38484 -9.38707 39 33 32 97 H 1.13621 107.29235 -28.15473 40 39 33 98 H 1.12743 106.45832 -61.06764 43 40 39 99 H 1.12417 109.41537 38.13484 44 43 40 ** H 1.12303 109.04537 -78.54735 44 43 40 ** H 1.11934 111.18727 34.13706 45 43 40 ** H 1.11614 110.92906 154.83587 45 43 40 ** H 1.11848 110.26374 -85.44033 45 43 40 ** H 1.11805 111.09630 48.10804 46 44 43 ** H 1.11709 110.11047 168.39358 46 44 43 ** H 1.11800 110.62097 -71.93967 46 44 43 ** H 0.96790 110.11167 -12.72505 47 41 40 ** H 0.99928 47.47696 13.44006 48 21 20 ** H 0.99964 81.92281 140.22856 48 21 20 ** H 1.13561 106.68035 110.74857 49 48 21 ** H 1.12437 108.09516 -170.23374 52 49 48 ** H 1.12375 110.11274 72.47211 52 49 48 ** H 0.99202 * 122.23344 * 0.04818 * 56 50 49 ** H 1.13338 * 107.22902 * 68.06941 * 57 56 50 ** H 1.12362 * 110.59183 * -26.25598 * 60 57 56 ** H 1.12230 * 108.17522 * 93.73779 * 60 57 56 ** H 0.99276 119.91315 -5.42718 62 58 57 ** H 1.12973 108.86004 -152.11356 63 62 58 ** H 1.13272 109.24220 -33.77521 63 62 58 ** H 0.97118 111.39032 0.35671 66 64 63 ** H 0.96739 * 106.96435 * -153.01849 * 61 60 57 ** H 1.95433 65.62178 * -53.71234 * 37 1 2 ** H 0.96659 * 110.77150 * 9.87974 55 53 52 Cartesian Coordinates No. Atom x y z No. Atom x y z 1 7 0.0000 0.0000 0.0000 2 6 1.4431 0.0000 0.0000 3 6 2.0939 1.3990 0.0000 4 8 3.0880 1.6437 0.7202 5 6 2.0570 -0.7886 -1.1536 6 7 1.5140 2.3943 -0.7555 7 6 2.0599 3.7237 -0.7612 8 6 1.9709 4.4853 0.5816 9 8 2.5586 5.5768 0.7109 10 6 1.4567 4.6296 -1.8509 11 6 0.1300 5.1665 -1.5041 12 7 -1.0772 4.5177 -1.7603 13 6 -0.2133 6.4036 -0.8993 14 6 -2.0877 5.3634 -1.3312 15 7 -1.5904 6.5138 -0.7958 16 7 1.2509 3.9399 1.6313 17 6 1.2749 4.5240 2.9433 18 6 2.4284 4.0453 3.8273 19 8 2.5824 4.4307 4.9906 20 6 -0.0231 4.2909 3.7227 21 16 -1.3554 5.2311 3.1366 22 8 3.3847 3.1722 3.4245 23 7 -0.3814 -1.9254 -8.3693 24 6 -0.1713 -2.8993 -7.3193 25 6 -0.0955 -2.2409 -5.9196 26 8 0.8147 -2.5431 -5.1169 27 6 1.0712 -3.7909 -7.4715 28 6 1.0686 -4.4596 -8.8284 29 8 0.3636 -5.4582 -9.0746 30 7 1.8348 -3.9005 -9.8299 31 7 -1.0944 -1.3597 -5.6046 32 6 -1.1791 -0.6600 -4.3423 33 6 -1.7713 -1.5934 -3.2555 34 8 -2.9735 -1.5629 -2.9311 35 6 -2.0473 0.5951 -4.4408 36 6 -1.7326 1.6092 -3.3538 37 8 -2.5273 2.5842 -3.2079 38 8 -0.6853 1.5072 -2.6357 39 7 -0.8908 -2.4785 -2.6632 40 6 -1.3396 -3.3826 -1.6396 41 6 -0.2397 -3.6295 -0.6103 42 8 0.9282 -3.9613 -0.8203 43 6 -1.8474 -4.7486 -2.1720 44 6 -2.3430 -5.5819 -0.9988 45 6 -0.7939 -5.4751 -2.9789 46 6 -3.2873 -6.6742 -1.4299 47 8 -0.5494 -3.5376 0.7155 48 7 -8.1068 8.9981 3.9077 49 6 -8.7629 7.9360 3.1898 50 6 -7.8656 6.8246 2.5964 51 8 -8.3019 5.6573 2.5128 52 6 -9.6384 8.4412 2.0365 53 6-10.5859 9.5462 2.3940 54 8 -10.9854 10.4087 1.6094 55 8-11.1411 9.6497 3.6342 56 7 -6.6072 7.1457 2.1560 57 6 -5.7455 6.1656 1.5395 58 6 -5.6045 4.8939 2.4089 59 8 -5.5246 4.9418 3.6501 60 6 -4.3154 6.6962 1.2921 61 8 -3.8425 6.1098 0.0944 62 7 -5.5578 3.6893 1.7371 63 6 -5.4926 2.4386 2.4260 64 6 -6.8250 1.8335 2.8356 65 8 -7.0434 0.6207 2.8801 66 8 -7.8765 2.5970 3.2320 67 1 -0.3573 0.6976 0.6205 68 1 -0.3686 0.1575 -0.9247 69 1 1.7734 -0.4789 0.9749 70 1 1.7252 -1.8562 -1.1127 71 1 1.7514 -0.3546 -2.1378 72 1 3.1691 -0.7544 -1.0658 73 1 0.7706 2.1935 -1.3963 74 1 3.1789 3.6451 -0.9491 75 1 2.1607 5.4989 -1.9728 76 1 1.4195 4.0693 -2.8243 77 1 0.4660 7.1773 -0.5439 78 1 -3.1451 5.1068 -1.4523 79 1 0.8485 3.0354 1.5498 80 1 1.4467 5.6443 2.8251 81 1 -0.3225 3.2170 3.7141 82 1 0.1148 4.6321 4.7790 83 1 -1.1340 5.1986 1.8261 84 1 3.2732 2.9053 2.4979 85 1 0.3890 -1.2913 -8.4366 86 1 -0.5162 -2.3847 -9.2482 87 1 -1.0798 -3.5768 -7.3134 88 1 1.9971 -3.1880 -7.2929 89 1 1.0360 -4.5900 -6.6824 90 1 2.5282 -3.2332 -9.6089 91 1 1.9141 -4.3802 -10.6931 92 1 -1.7995 -1.1596 -6.2767 93 1 -0.1348 -0.3479 -4.0127 94 1 -1.8815 1.1127 -5.4220 95 1 -3.1328 0.3240 -4.3676 96 1 0.0284 -2.5956 -3.0289 97 1 -2.2188 -2.8896 -1.1154 98 1 -2.7251 -4.5237 -2.8429 99 1 -2.8689 -4.9149 -0.2624 100 1 -1.4599 -6.0263 -0.4660 101 1 0.2316 -5.2788 -2.5754 102 1 -0.9720 -6.5769 -2.9671 103 1 -0.8153 -5.1310 -4.0429 104 1 -2.8731 -7.2450 -2.2975 105 1 -3.4616 -7.3861 -0.5869 106 1 -4.2730 -6.2445 -1.7359 107 1 -1.4175 -3.1241 0.8266 108 1 -7.4533 8.6399 4.5735 109 1 -7.6526 9.6472 3.2980 110 1 -9.4197 7.3926 3.9402 111 1-10.2449 7.5754 1.6533 112 1 -8.9926 8.8043 1.1915 113 1 -6.2492 8.0696 2.2051 114 1 -6.2076 5.8930 0.5411 115 1 -4.3224 7.8144 1.1817 116 1 -3.6787 6.4091 2.1706 117 1 -5.6949 3.6650 0.7542 118 1 -4.9657 1.6863 1.7682 119 1 -4.8918 2.5674 3.3776 120 1 -7.6565 3.5426 3.2083 121 1 -2.8778 6.0769 0.1580 122 1 -1.2075 3.6159 -2.2014 123 1-10.7243 9.0312 4.2491 <> Molecular point group : C1 Swapping parameters for 16 and 91 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: (MNDO): M.J.S.Dewar, H.S. Rzepa, M.L.McKee, J.Am.Chem.Soc.100, 3607 (1978). <> RHF calculation with 186 doubly occupied levels NOINTER T=100 AM1 CHARGE=-1 PRECISE 1SCF PARASOK S1978 GRAPH Three Tripeptides. Test for Supercomputers Heat of Formation should be -778.608 Kcal/mole <> 1SCF was specified, so the system was not optimized <> SCF field was achieved <> AM1 Calculation <> *** VAMP *** Version : 4.30 * Heat of formation = -778.608663 Kcal/mol * Electronic energy =************* eV * Core-core repulsion =148212.619237 eV * Total energy =-13762.348681 eV * Ionization potential = 6.982118 eV 28-Feb-92 * 186 filled levels * Molecular weight = 965.965 * SCF calculations = 1 * computation time = 282.25 seconds Atom Atomic Bond Length Bond Angle Twist Angle Number Symbol (Angstroms) (degrees) (degrees) 1 N 2 C 1.44310 1 3 C 1.54292 114.94647 2 1 4 O 1.25176 120.81164 137.93802 3 2 1 5 C 1.52622 113.71639 -124.35562 2 1 3 6 N 1.37751 * 118.52841 * -38.62469 * 3 2 1 7 C 1.43717 * 153.34813 * 142.25798 * 6 2 1 8 C 1.54628 * 107.18468 * 83.61325 * 7 2 1 9 O 1.24634 * 158.50999 * -178.47680 * 8 2 1 10 C 1.54014 * 130.23829 * -48.92023 * 7 2 1 11 C 1.47261 * 104.39662 * 21.43749 * 10 2 1 12 N 1.39420 * 79.69506 * -18.15026 * 11 2 1 13 C 1.41917 * 139.00333 * 84.32536 * 11 2 1 14 C 1.38575 * 137.82610 * 49.43341 * 12 2 1 15 N 1.36291 * 114.46523 * 140.03378 * 14 2 1 16 N 4.44395 73.65187 -22.49177 1 2 3 17 C 1.43633 136.35791 94.10130 16 2 1 18 C 1.53018 91.67950 139.06736 17 2 1 19 O 1.23514 151.92732 86.39895 18 2 1 20 C 1.53185 100.15156 31.16752 17 2 1 21 S 1.73277 113.38244 -72.42082 20 17 16 22 O 1.35611 124.15469 1.72436 18 17 16 23 N 7.70095 131.08123 32.67108 5 2 1 24 C 1.44742 51.22030 -117.27730 23 5 2 25 C 1.54874 112.12863 17.37443 24 23 5 26 O 1.25065 120.85910 -132.82801 25 24 23 27 C 1.53688 115.83887 -106.17321 24 23 5 28 C 1.51272 110.11565 -53.44211 27 24 23 29 O 1.24694 122.14527 -78.68928 28 27 24 30 N 1.37937 118.10920 98.59519 28 27 24 31 N 7.01329 * 56.74332 * -72.87168 * 3 2 1 32 C 1.44568 * 30.96665 * 30.93638 * 31 2 1 33 C 1.55020 * 71.23845 * -47.72708 * 32 2 1 34 O 1.24555 * 117.21504 * -5.96864 * 33 2 1 35 C 1.52930 * 103.87222 * 57.75268 * 32 2 1 36 C 1.51955 * 51.92740 * 73.93100 * 35 2 1 37 O 1.26628 * 125.58037 * 66.18124 * 36 2 1 38 O 1.27394 * 18.80006 * 147.81797 * 36 2 1 39 N 5.57100 31.01333 -68.09580 3 2 1 40 C 1.43746 95.19143 -71.69193 39 2 1 41 C 1.52648 56.76229 -125.92221 40 2 1 42 O 1.23214 127.70630 -50.89628 41 40 39 43 C 1.55155 114.30499 89.90870 40 39 33 44 C 1.52192 108.91541 -177.67647 43 40 39 45 C 1.51291 112.19977 57.71625 43 40 39 46 C 1.50689 112.35936 159.25443 44 43 40 47 O 1.36459 118.73326 132.05775 41 40 39 48 N 7.76947 153.84810 -151.87697 21 20 17 49 C 1.44013 89.36365 -106.98387 48 21 20 50 C 1.54680 117.18001 -5.46236 49 48 21 51 O 1.24903 119.63567 148.03085 50 49 48 52 C 1.53357 113.08092 -129.52898 49 48 21 53 C 1.49888 115.11075 -49.50815 52 49 48 54 O 1.23250 124.68123 151.24994 53 52 49 55 O 1.36277 122.04609 -31.83691 53 52 49 56 N 10.64810 * 98.31978 * 11.80806 * 3 2 1 57 C 1.44336 * 15.48769 * -52.83939 * 56 2 1 58 C 1.54695 * 59.57550 * 59.68799 * 57 2 1 59 O 1.24473 * 103.88490 * 115.29920 * 58 2 1 60 C 1.54522 * 60.10513 * -164.03163 * 57 2 1 61 O 1.41487 * 49.52783 * -81.63836 * 60 2 1 62 N 6.89330 143.73197 -25.21313 1 2 3 63 C 8.03249 73.67994 18.34323 3 2 1 64 C 9.36889 68.93287 18.92546 3 2 1 65 O 1.23309 88.47988 57.75989 64 2 1 66 O 1.35858 157.59804 -124.65307 64 2 1 67 H 0.99966 110.94284 -41.65272 1 2 3 68 H 1.00779 111.45216 80.33596 1 2 3 69 H 1.13522 106.91334 116.16086 2 1 3 70 H 1.11878 110.25371 -59.51461 5 2 1 71 H 1.11819 110.78307 60.92141 5 2 1 72 H 1.11614 108.99888 -178.84489 5 2 1 73 H 1.00187 * 121.22321 * -8.91429 * 6 3 2 74 H 1.13738 * 108.08432 * 49.39601 * 7 6 3 75 H 1.12525 * 106.61915 * -162.61067 * 10 7 6 76 H 1.12382 * 109.42471 * -45.83086 * 10 7 6 77 H 1.08923 * 127.39437 * -2.46964 * 13 11 10 78 H 1.09484 * 121.80798 * 177.70199 * 14 12 11 79 H 0.99334 120.46659 4.49682 16 8 7 80 H 1.13957 107.91454 29.55224 17 16 8 81 H 1.11494 111.72698 50.26793 20 17 16 82 H 1.11855 109.24403 171.60451 20 17 16 83 H 1.32945 101.07326 37.44461 21 20 17 84 H 0.97070 112.30334 1.92960 22 18 17 85 H 1.00003 74.06847 107.12661 23 5 2 86 H 1.00083 158.94781 -149.55247 23 5 2 87 H 1.13330 106.84270 134.03277 24 23 5 88 H 1.11924 109.91005 71.03761 27 24 23 89 H 1.12359 108.52456 -171.93851 27 24 23 90 H 0.98737 120.09744 15.03332 30 28 27 91 H 0.99068 118.73787 173.82095 30 28 27 92 H 0.99447 * 119.43670 * -1.67601 * 31 25 24 93 H 1.13868 109.36709 38.92492 32 31 25 94 H 1.12164 * 110.55820 * -38.39427 * 35 32 31 95 H 1.12130 * 110.29784 * 81.19695 * 35 32 31 96 H 0.99618 120.38484 -9.38707 39 33 32 97 H 1.13621 107.29235 -28.15473 40 39 33 98 H 1.12743 106.45832 -61.06764 43 40 39 99 H 1.12417 109.41537 38.13484 44 43 40 ** H 1.12303 109.04537 -78.54735 44 43 40 ** H 1.11934 111.18727 34.13706 45 43 40 ** H 1.11614 110.92906 154.83587 45 43 40 ** H 1.11848 110.26374 -85.44033 45 43 40 ** H 1.11805 111.09630 48.10804 46 44 43 ** H 1.11709 110.11047 168.39358 46 44 43 ** H 1.11800 110.62097 -71.93967 46 44 43 ** H 0.96790 110.11167 -12.72505 47 41 40 ** H 0.99928 47.47696 13.44006 48 21 20 ** H 0.99964 81.92281 140.22856 48 21 20 ** H 1.13561 106.68035 110.74857 49 48 21 ** H 1.12437 108.09516 -170.23374 52 49 48 ** H 1.12375 110.11274 72.47211 52 49 48 ** H 0.99202 * 122.23344 * 0.04818 * 56 50 49 ** H 1.13338 * 107.22902 * 68.06941 * 57 56 50 ** H 1.12362 * 110.59183 * -26.25598 * 60 57 56 ** H 1.12230 * 108.17522 * 93.73779 * 60 57 56 ** H 0.99276 119.91315 -5.42718 62 58 57 ** H 1.12973 108.86004 -152.11356 63 62 58 ** H 1.13272 109.24220 -33.77521 63 62 58 ** H 0.97118 111.39032 0.35671 66 64 63 ** H 0.96739 * 106.96435 * -153.01849 * 61 60 57 ** H 1.95433 65.62178 * -53.71234 * 37 1 2 ** H 0.96659 * 110.77150 * 9.87974 55 53 52 <> Accessible Molecular Surface Area : 1027.007 square Angstroms molecular point group: C1 Eigenvalues -40.0587 -39.7031 -39.5064 -39.4397 -39.1298 -39.1168 -38.7320 -38.3692 -38.2964 -37.8005 -37.4159 -37.3388 -36.4028 -35.9793 -35.8003 -35.4072 -35.3578 -35.0628 -34.9910 -34.9514 -34.8765 -34.7781 -34.4704 -34.2923 -34.1619 -34.0758 -34.0077 -33.1987 -33.0007 -31.3034 -31.1455 -30.3924 -30.1548 -30.0893 -29.5467 -29.4455 -29.3629 -29.0654 -28.0769 -27.1618 -26.8400 -26.6705 -25.1892 -25.0347 -24.9125 -23.6493 -23.6171 -23.0206 -22.6841 -22.5732 -21.6379 -21.1558 -21.1274 -20.9840 -20.6274 -20.5756 -20.5073 -20.1837 -20.0048 -19.9870 -19.9088 -19.5629 -19.3072 -19.1008 -19.0282 -18.2240 -17.8891 -17.8143 -17.7431 -17.6275 -17.5229 -17.4181 -17.2676 -17.0461 -16.9984 -16.8093 -16.6816 -16.3018 -16.2266 -16.1613 -16.1084 -16.0899 -15.8806 -15.8178 -15.6688 -15.6441 -15.4336 -15.3968 -15.1513 -15.0933 -15.0498 -14.8735 -14.8174 -14.7335 -14.7048 -14.6309 -14.6128 -14.3701 -14.3463 -14.3143 -14.2834 -14.1208 -14.0959 -13.9105 -13.7579 -13.7147 -13.6738 -13.6358 -13.5878 -13.4660 -13.4003 -13.3007 -13.2648 -13.1920 -13.1347 -13.0711 -13.0405 -12.9900 -12.9264 -12.8908 -12.7936 -12.7662 -12.6693 -12.6372 -12.6027 -12.5948 -12.5371 -12.4450 -12.4311 -12.2154 -12.0886 -11.9496 -11.9231 -11.8645 -11.6640 -11.6530 -11.6116 -11.5206 -11.4244 -11.4048 -11.3818 -11.1936 -11.1199 -11.1043 -11.0939 -11.0375 -11.0056 -10.9416 -10.8805 -10.6725 -10.4702 -10.4154 -10.3698 -10.3375 -10.2334 -10.2328 -10.1984 -10.1792 -10.1133 -10.0731 -10.0169 -9.9979 -9.8716 -9.7494 -9.7218 -9.6738 -9.5758 -9.5664 -9.4742 -9.3458 -9.3436 -9.2526 -9.1455 -8.9561 -8.6941 -8.6354 -8.5823 -8.4553 -8.3160 -8.2771 -8.1255 -7.9068 -7.4872 -7.2212 -7.0179 -6.9821 1.9971 2.2093 2.2128 2.3442 2.6074 2.7257 2.7363 2.8008 2.8047 2.8059 2.9072 2.9333 2.9501 3.0821 3.2835 3.3105 3.3317 3.4496 3.6336 3.6398 3.6827 3.7189 3.7345 3.7606 3.9691 4.1057 4.1472 4.2328 4.2674 4.3190 4.3421 4.4307 4.4929 4.5492 4.5858 4.6794 4.7211 4.7951 4.8582 4.9256 4.9505 4.9673 5.0335 5.0402 5.0736 5.0796 5.0963 5.1276 5.2239 5.2509 5.2771 5.2807 5.3199 5.3364 5.3753 5.3776 5.4030 5.4507 5.4884 5.5394 5.5824 5.6165 5.6217 5.6439 5.6681 5.7213 5.7852 5.7894 5.7899 5.8231 5.8661 5.8870 5.9178 6.0039 6.0235 6.1039 6.1151 6.1525 6.2713 6.2872 6.2923 6.3135 6.3217 6.3225 6.3914 6.4490 6.4573 6.4807 6.4965 6.5541 6.5594 6.5882 6.6100 6.7140 6.7412 6.7495 6.7594 6.8732 6.8755 6.9162 6.9459 6.9881 6.9949 7.0018 7.0455 7.0606 7.1719 7.2331 7.4303 7.5123 7.5487 7.6374 7.6841 7.7028 7.7409 7.7656 7.7852 7.8888 7.9210 8.1750 8.1917 8.2201 8.2525 8.3353 8.4023 8.4086 8.4193 8.4822 8.5160 8.7826 8.7828 8.8949 8.9621 10.1565 10.9292 Net atomic charges and dipole contributions Atom No. Type Charge Atom No. Type Charge 1 N -0.354 2 C -0.024 3 C 0.252 4 O -0.423 5 C -0.222 6 N -0.389 7 C 0.024 8 C 0.304 9 O -0.371 10 C -0.086 11 C -0.159 12 N -0.150 13 C -0.172 14 C -0.106 15 N -0.223 16 N -0.387 17 C -0.021 18 C 0.278 19 O -0.330 20 C -0.183 21 S -0.151 22 O -0.281 23 N -0.344 24 C -0.044 25 C 0.302 26 O -0.396 27 C -0.214 28 C 0.288 29 O -0.368 30 N -0.435 31 N -0.353 32 C 0.025 33 C 0.299 34 O -0.372 35 C -0.218 36 C 0.344 37 O -0.561 38 O -0.645 39 N -0.374 40 C 0.006 41 C 0.302 42 O -0.319 43 C -0.121 44 C -0.163 45 C -0.220 46 C -0.208 47 O -0.289 48 N -0.359 49 C -0.041 50 C 0.273 51 O -0.376 52 C -0.211 53 C 0.310 54 O -0.314 55 O -0.284 56 N -0.364 57 C 0.003 58 C 0.299 59 O -0.368 60 C -0.017 61 O -0.375 62 N -0.370 63 C -0.066 64 C 0.276 65 O -0.324 66 O -0.288 67 H 0.142 68 H 0.194 69 H 0.124 70 H 0.111 71 H 0.090 72 H 0.085 73 H 0.293 74 H 0.125 75 H 0.117 76 H 0.117 77 H 0.179 78 H 0.231 79 H 0.237 80 H 0.168 81 H 0.102 82 H 0.147 83 H 0.122 84 H 0.260 85 H 0.151 86 H 0.163 87 H 0.133 88 H 0.113 89 H 0.145 90 H 0.215 91 H 0.221 92 H 0.246 93 H 0.150 94 H 0.094 95 H 0.122 96 H 0.263 97 H 0.130 98 H 0.110 99 H 0.076 100 H 0.089 101 H 0.103 102 H 0.073 103 H 0.075 104 H 0.074 105 H 0.070 106 H 0.075 107 H 0.233 108 H 0.176 109 H 0.158 110 H 0.134 111 H 0.146 112 H 0.130 113 H 0.233 114 H 0.125 115 H 0.070 116 H 0.094 117 H 0.248 118 H 0.137 119 H 0.143 120 H 0.253 121 H 0.268 122 H 0.329 123 H 0.237 Atomic orbital electron populations : 1.588 1.043 1.547 1.177 1.223 0.888 0.886 1.027 1.258 0.831 0.880 0.779 1.916 1.257 1.837 1.413 1.231 1.006 1.020 0.966 1.475 1.386 1.066 1.463 1.219 1.008 0.839 0.909 1.243 0.748 0.858 0.847 1.916 1.426 1.194 1.834 1.204 0.925 0.988 0.968 1.221 0.873 0.956 1.109 1.472 1.045 1.208 1.425 1.250 0.923 0.955 1.044 1.279 0.954 0.881 0.992 1.740 1.064 1.176 1.244 1.470 1.575 1.258 1.083 1.220 0.931 1.038 0.832 1.253 0.818 0.769 0.882 1.914 1.733 1.537 1.147 1.249 0.900 1.008 1.026 1.892 1.386 1.720 1.153 1.857 1.493 1.579 1.352 1.585 1.477 1.193 1.089 1.225 0.981 0.931 0.907 1.226 0.811 0.783 0.879 1.917 1.342 1.615 1.523 1.234 1.010 1.022 0.947 1.228 0.797 0.832 0.856 1.917 1.402 1.228 1.820 1.471 1.421 1.390 1.153 1.464 1.281 1.434 1.174 1.221 1.046 0.905 0.803 1.241 0.857 0.790 0.813 1.916 1.133 1.693 1.629 1.236 1.011 0.934 1.038 1.209 0.824 0.826 0.798 1.918 1.529 1.357 1.758 1.915 1.338 1.840 1.552 1.469 1.174 1.359 1.371 1.220 0.951 0.926 0.896 1.250 0.889 0.736 0.824 1.913 1.153 1.404 1.849 1.219 0.997 0.927 0.977 1.219 0.997 0.976 0.971 1.227 0.999 0.996 0.999 1.224 0.992 0.981 1.011 1.860 1.401 1.755 1.272 1.577 1.407 1.170 1.205 1.225 0.957 0.904 0.956 1.240 0.808 0.910 0.770 1.916 1.719 1.189 1.551 1.229 0.990 0.999 0.992 1.233 0.794 0.843 0.820 1.914 1.540 1.337 1.523 1.859 1.593 1.611 1.221 1.460 1.150 1.123 1.630 1.224 0.939 0.876 0.958 1.234 0.740 0.842 0.885 1.916 1.477 1.872 1.103 1.232 0.906 0.967 0.913 1.872 1.324 1.829 1.351 1.462 1.755 1.040 1.113 1.224 0.950 0.870 1.022 1.252 0.844 0.880 0.749 1.914 1.802 1.126 1.482 1.858 1.391 1.241 1.798 0.858 0.806 0.876 0.889 0.910 0.915 0.707 0.875 0.883 0.883 0.821 0.769 0.763 0.832 0.898 0.853 0.878 0.740 0.849 0.837 0.867 0.887 0.855 0.785 0.779 0.754 0.850 0.906 0.878 0.737 0.870 0.890 0.924 0.911 0.897 0.927 0.925 0.926 0.930 0.925 0.767 0.824 0.842 0.866 0.854 0.870 0.767 0.875 0.930 0.906 0.752 0.863 0.857 0.747 0.732 0.671 0.763 Data for GRAPH written to disk 356.15u 15.37s 21:08 29% 0+44048k 99+117io 1726pf+0w