COMPND /Users/ankgupta/Calculations/Chapter 2_BOROX/Amine+Imine-B3/out/VAPOL_Ph_Imine_MEDAM-CS-DFT-3.log AUTHOR GENERATED BY OPEN BABEL 2.3.0 HETATM 1 O LIG 1 -0.472 0.967 -0.651 1.00 0.00 O HETATM 2 C LIG 1 -1.641 1.342 -1.248 1.00 0.00 C HETATM 3 C LIG 1 -2.825 0.896 -0.645 1.00 0.00 C HETATM 4 C LIG 1 -2.735 -0.060 0.502 1.00 0.00 C HETATM 5 C LIG 1 -2.028 0.334 1.656 1.00 0.00 C HETATM 6 O LIG 1 -1.283 1.456 1.604 1.00 0.00 O HETATM 7 B LIG 1 -0.182 1.618 0.642 1.00 0.00 B HETATM 8 O LIG 1 1.057 0.922 1.140 1.00 0.00 O HETATM 9 B LIG 1 2.220 1.602 1.350 1.00 0.00 B HETATM 10 O LIG 1 2.332 2.952 1.180 1.00 0.00 O HETATM 11 B LIG 1 1.204 3.668 0.761 1.00 0.00 B HETATM 12 O LIG 1 0.042 3.046 0.507 1.00 0.00 O HETATM 13 O LIG 1 3.286 0.822 1.770 1.00 0.00 O HETATM 14 C LIG 1 4.589 1.212 1.986 1.00 0.00 C HETATM 15 C LIG 1 5.227 2.203 1.233 1.00 0.00 C HETATM 16 H LIG 1 4.677 2.748 0.477 1.00 0.00 H HETATM 17 C LIG 1 6.570 2.490 1.485 1.00 0.00 C HETATM 18 H LIG 1 7.061 3.265 0.902 1.00 0.00 H HETATM 19 C LIG 1 7.281 1.800 2.469 1.00 0.00 C HETATM 20 H LIG 1 8.325 2.033 2.656 1.00 0.00 H HETATM 21 C LIG 1 6.634 0.810 3.211 1.00 0.00 C HETATM 22 H LIG 1 7.173 0.265 3.983 1.00 0.00 H HETATM 23 C LIG 1 5.292 0.514 2.973 1.00 0.00 C HETATM 24 H LIG 1 4.773 -0.249 3.545 1.00 0.00 H HETATM 25 O LIG 1 1.418 5.021 0.663 1.00 0.00 O HETATM 26 C LIG 1 0.535 6.005 0.285 1.00 0.00 C HETATM 27 C LIG 1 0.819 7.292 0.754 1.00 0.00 C HETATM 28 H LIG 1 1.683 7.433 1.397 1.00 0.00 H HETATM 29 C LIG 1 0.001 8.361 0.392 1.00 0.00 C HETATM 30 H LIG 1 0.228 9.358 0.762 1.00 0.00 H HETATM 31 C LIG 1 -1.101 8.154 -0.441 1.00 0.00 C HETATM 32 H LIG 1 -1.740 8.986 -0.723 1.00 0.00 H HETATM 33 C LIG 1 -1.373 6.867 -0.908 1.00 0.00 C HETATM 34 H LIG 1 -2.225 6.692 -1.559 1.00 0.00 H HETATM 35 C LIG 1 -0.562 5.787 -0.554 1.00 0.00 C HETATM 36 H LIG 1 -0.780 4.790 -0.913 1.00 0.00 H HETATM 37 C LIG 1 -1.635 2.126 -2.444 1.00 0.00 C HETATM 38 C LIG 1 -0.438 2.565 -3.168 1.00 0.00 C HETATM 39 C LIG 1 0.891 2.232 -2.797 1.00 0.00 C HETATM 40 H LIG 1 1.047 1.602 -1.937 1.00 0.00 H HETATM 41 C LIG 1 1.984 2.687 -3.516 1.00 0.00 C HETATM 42 H LIG 1 2.983 2.410 -3.192 1.00 0.00 H HETATM 43 C LIG 1 1.814 3.499 -4.651 1.00 0.00 C HETATM 44 H LIG 1 2.676 3.860 -5.205 1.00 0.00 H HETATM 45 C LIG 1 0.535 3.829 -5.051 1.00 0.00 C HETATM 46 H LIG 1 0.376 4.449 -5.930 1.00 0.00 H HETATM 47 C LIG 1 -0.599 3.377 -4.337 1.00 0.00 C HETATM 48 C LIG 1 -1.909 3.735 -4.794 1.00 0.00 C HETATM 49 H LIG 1 -1.994 4.354 -5.685 1.00 0.00 H HETATM 50 C LIG 1 -3.016 3.311 -4.135 1.00 0.00 C HETATM 51 H LIG 1 -4.009 3.583 -4.483 1.00 0.00 H HETATM 52 C LIG 1 -2.915 2.502 -2.955 1.00 0.00 C HETATM 53 C LIG 1 -4.094 2.129 -2.282 1.00 0.00 C HETATM 54 H LIG 1 -5.041 2.507 -2.657 1.00 0.00 H HETATM 55 C LIG 1 -4.083 1.349 -1.137 1.00 0.00 C HETATM 56 C LIG 1 -5.380 1.098 -0.446 1.00 0.00 C HETATM 57 C LIG 1 -6.509 0.690 -1.174 1.00 0.00 C HETATM 58 H LIG 1 -6.405 0.473 -2.234 1.00 0.00 H HETATM 59 C LIG 1 -7.747 0.532 -0.551 1.00 0.00 C HETATM 60 H LIG 1 -8.605 0.208 -1.135 1.00 0.00 H HETATM 61 C LIG 1 -7.881 0.782 0.815 1.00 0.00 C HETATM 62 H LIG 1 -8.845 0.660 1.302 1.00 0.00 H HETATM 63 C LIG 1 -6.767 1.191 1.552 1.00 0.00 C HETATM 64 H LIG 1 -6.862 1.399 2.614 1.00 0.00 H HETATM 65 C LIG 1 -5.530 1.349 0.928 1.00 0.00 C HETATM 66 H LIG 1 -4.676 1.688 1.505 1.00 0.00 H HETATM 67 C LIG 1 -3.403 -1.318 0.481 1.00 0.00 C HETATM 68 C LIG 1 -4.040 -1.899 -0.737 1.00 0.00 C HETATM 69 C LIG 1 -5.262 -2.586 -0.634 1.00 0.00 C HETATM 70 H LIG 1 -5.780 -2.603 0.320 1.00 0.00 H HETATM 71 C LIG 1 -5.836 -3.210 -1.741 1.00 0.00 C HETATM 72 H LIG 1 -6.787 -3.726 -1.634 1.00 0.00 H HETATM 73 C LIG 1 -5.203 -3.157 -2.984 1.00 0.00 C HETATM 74 H LIG 1 -5.652 -3.637 -3.850 1.00 0.00 H HETATM 75 C LIG 1 -3.992 -2.472 -3.107 1.00 0.00 C HETATM 76 H LIG 1 -3.490 -2.419 -4.069 1.00 0.00 H HETATM 77 C LIG 1 -3.418 -1.851 -1.998 1.00 0.00 C HETATM 78 H LIG 1 -2.477 -1.324 -2.110 1.00 0.00 H HETATM 79 C LIG 1 -3.422 -2.074 1.646 1.00 0.00 C HETATM 80 H LIG 1 -3.894 -3.053 1.642 1.00 0.00 H HETATM 81 C LIG 1 -2.861 -1.614 2.852 1.00 0.00 C HETATM 82 C LIG 1 -2.990 -2.413 4.036 1.00 0.00 C HETATM 83 H LIG 1 -3.511 -3.365 3.955 1.00 0.00 H HETATM 84 C LIG 1 -2.497 -1.992 5.228 1.00 0.00 C HETATM 85 H LIG 1 -2.613 -2.600 6.123 1.00 0.00 H HETATM 86 C LIG 1 -1.839 -0.724 5.345 1.00 0.00 C HETATM 87 C LIG 1 -1.391 -0.284 6.612 1.00 0.00 C HETATM 88 H LIG 1 -1.553 -0.934 7.470 1.00 0.00 H HETATM 89 C LIG 1 -0.779 0.944 6.771 1.00 0.00 C HETATM 90 H LIG 1 -0.450 1.274 7.753 1.00 0.00 H HETATM 91 C LIG 1 -0.604 1.769 5.646 1.00 0.00 C HETATM 92 H LIG 1 -0.142 2.747 5.757 1.00 0.00 H HETATM 93 C LIG 1 -1.029 1.362 4.391 1.00 0.00 C HETATM 94 H LIG 1 -0.906 2.021 3.546 1.00 0.00 H HETATM 95 C LIG 1 -1.653 0.102 4.188 1.00 0.00 C HETATM 96 C LIG 1 -2.155 -0.373 2.896 1.00 0.00 C HETATM 97 C LIG 2 1.321 -1.999 -0.807 1.00 0.00 C HETATM 98 H LIG 2 0.505 -1.328 -1.097 1.00 0.00 H HETATM 99 N LIG 2 1.420 -1.781 0.667 1.00 0.00 N HETATM 100 H LIG 2 1.297 -0.777 0.947 1.00 0.00 H HETATM 101 C LIG 2 1.674 -2.706 1.533 1.00 0.00 C HETATM 102 H LIG 2 1.789 -3.709 1.125 1.00 0.00 H HETATM 103 C LIG 2 1.831 -2.558 2.963 1.00 0.00 C HETATM 104 C LIG 2 2.234 -3.707 3.676 1.00 0.00 C HETATM 105 H LIG 2 2.394 -4.640 3.142 1.00 0.00 H HETATM 106 C LIG 2 2.435 -3.645 5.050 1.00 0.00 C HETATM 107 H LIG 2 2.751 -4.530 5.593 1.00 0.00 H HETATM 108 C LIG 2 2.220 -2.440 5.725 1.00 0.00 C HETATM 109 H LIG 2 2.367 -2.391 6.800 1.00 0.00 H HETATM 110 C LIG 2 1.804 -1.300 5.029 1.00 0.00 C HETATM 111 H LIG 2 1.608 -0.374 5.561 1.00 0.00 H HETATM 112 C LIG 2 1.610 -1.349 3.654 1.00 0.00 C HETATM 113 H LIG 2 1.277 -0.465 3.125 1.00 0.00 H HETATM 114 C LIG 2 0.927 -3.435 -1.138 1.00 0.00 C HETATM 115 C LIG 2 1.860 -4.382 -1.575 1.00 0.00 C HETATM 116 H LIG 2 2.898 -4.091 -1.711 1.00 0.00 H HETATM 117 C LIG 2 1.481 -5.697 -1.859 1.00 0.00 C HETATM 118 C LIG 2 2.491 -6.722 -2.318 1.00 0.00 C HETATM 119 H LIG 2 3.507 -6.320 -2.261 1.00 0.00 H HETATM 120 H LIG 2 2.315 -7.030 -3.357 1.00 0.00 H HETATM 121 H LIG 2 2.439 -7.630 -1.709 1.00 0.00 H HETATM 122 C LIG 2 0.132 -6.053 -1.697 1.00 0.00 C HETATM 123 O LIG 2 -0.228 -7.367 -1.936 1.00 0.00 O HETATM 124 C LIG 2 -0.802 -7.611 -3.221 1.00 0.00 C HETATM 125 H LIG 2 -0.992 -8.686 -3.273 1.00 0.00 H HETATM 126 H LIG 2 -0.114 -7.324 -4.027 1.00 0.00 H HETATM 127 H LIG 2 -1.747 -7.070 -3.352 1.00 0.00 H HETATM 128 C LIG 2 -0.827 -5.134 -1.236 1.00 0.00 C HETATM 129 C LIG 2 -2.266 -5.540 -1.030 1.00 0.00 C HETATM 130 H LIG 2 -2.732 -4.934 -0.248 1.00 0.00 H HETATM 131 H LIG 2 -2.338 -6.595 -0.753 1.00 0.00 H HETATM 132 H LIG 2 -2.861 -5.388 -1.939 1.00 0.00 H HETATM 133 C LIG 2 -0.405 -3.828 -0.965 1.00 0.00 C HETATM 134 H LIG 2 -1.136 -3.109 -0.601 1.00 0.00 H HETATM 135 C LIG 2 2.593 -1.518 -1.502 1.00 0.00 C HETATM 136 C LIG 2 3.840 -1.478 -0.871 1.00 0.00 C HETATM 137 H LIG 2 3.932 -1.714 0.184 1.00 0.00 H HETATM 138 C LIG 2 4.995 -1.100 -1.565 1.00 0.00 C HETATM 139 C LIG 2 6.333 -1.020 -0.870 1.00 0.00 C HETATM 140 H LIG 2 6.799 -0.042 -1.028 1.00 0.00 H HETATM 141 H LIG 2 7.036 -1.773 -1.248 1.00 0.00 H HETATM 142 H LIG 2 6.223 -1.171 0.207 1.00 0.00 H HETATM 143 C LIG 2 4.876 -0.770 -2.924 1.00 0.00 C HETATM 144 O LIG 2 6.011 -0.357 -3.601 1.00 0.00 O HETATM 145 C LIG 2 6.667 -1.378 -4.349 1.00 0.00 C HETATM 146 H LIG 2 7.552 -0.917 -4.794 1.00 0.00 H HETATM 147 H LIG 2 6.025 -1.771 -5.148 1.00 0.00 H HETATM 148 H LIG 2 6.979 -2.211 -3.704 1.00 0.00 H HETATM 149 C LIG 2 3.633 -0.771 -3.580 1.00 0.00 C HETATM 150 C LIG 2 3.514 -0.360 -5.028 1.00 0.00 C HETATM 151 H LIG 2 2.554 0.131 -5.213 1.00 0.00 H HETATM 152 H LIG 2 3.577 -1.227 -5.700 1.00 0.00 H HETATM 153 H LIG 2 4.314 0.331 -5.304 1.00 0.00 H HETATM 154 C LIG 2 2.504 -1.144 -2.846 1.00 0.00 C HETATM 155 H LIG 2 1.533 -1.137 -3.338 1.00 0.00 H CONECT 1 2 7 CONECT 2 37 1 3 CONECT 3 2 55 4 CONECT 4 3 67 5 CONECT 5 4 6 96 CONECT 6 7 5 CONECT 7 1 12 8 6 CONECT 7 CONECT 8 7 9 CONECT 9 8 10 13 CONECT 10 11 9 CONECT 11 12 25 10 CONECT 12 7 11 CONECT 13 9 14 CONECT 14 15 13 23 CONECT 15 16 17 14 CONECT 16 15 CONECT 17 18 15 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 23 22 CONECT 22 21 CONECT 23 14 21 24 CONECT 24 23 CONECT 25 26 11 CONECT 26 35 25 27 CONECT 27 26 29 28 CONECT 28 27 CONECT 29 31 27 30 CONECT 30 29 CONECT 31 33 32 29 CONECT 32 31 CONECT 33 34 35 31 CONECT 34 33 CONECT 35 36 33 26 CONECT 36 35 CONECT 37 38 52 2 CONECT 38 47 39 37 CONECT 39 41 38 40 CONECT 40 39 CONECT 41 43 42 39 CONECT 42 41 CONECT 43 44 45 41 CONECT 44 43 CONECT 45 46 43 47 CONECT 46 45 CONECT 47 45 48 38 CONECT 48 49 47 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 37 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 3 56 CONECT 56 57 55 65 CONECT 57 58 59 56 CONECT 58 57 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 65 64 CONECT 64 63 CONECT 65 56 66 63 CONECT 66 65 CONECT 67 68 4 79 CONECT 68 77 69 67 CONECT 69 71 68 70 CONECT 70 69 CONECT 71 73 72 69 CONECT 72 71 CONECT 73 74 75 71 CONECT 74 73 CONECT 75 76 73 77 CONECT 76 75 CONECT 77 75 78 68 CONECT 78 77 CONECT 79 67 80 81 CONECT 80 79 CONECT 81 79 96 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 86 85 CONECT 85 84 CONECT 86 95 84 87 CONECT 87 86 89 88 CONECT 88 87 CONECT 89 91 87 90 CONECT 90 89 CONECT 91 93 92 89 CONECT 92 91 CONECT 93 94 95 91 CONECT 94 93 CONECT 95 96 93 86 CONECT 96 5 81 95 CONECT 97 135 114 98 99 CONECT 97 CONECT 98 97 CONECT 99 97 100 101 CONECT 100 99 CONECT 101 99 102 103 CONECT 102 101 CONECT 103 101 112 104 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 108 CONECT 107 106 CONECT 108 110 106 109 CONECT 109 108 CONECT 110 112 111 108 CONECT 111 110 CONECT 112 103 113 110 CONECT 113 112 CONECT 114 115 133 97 CONECT 115 117 116 114 CONECT 116 115 CONECT 117 118 122 115 CONECT 118 120 119 117 121 CONECT 118 CONECT 119 118 CONECT 120 118 CONECT 121 118 CONECT 122 123 117 128 CONECT 123 124 122 CONECT 124 126 127 125 123 CONECT 124 CONECT 125 124 CONECT 126 124 CONECT 127 124 CONECT 128 122 129 133 CONECT 129 132 128 131 130 CONECT 129 CONECT 130 129 CONECT 131 129 CONECT 132 129 CONECT 133 128 114 134 CONECT 134 133 CONECT 135 154 136 97 CONECT 136 138 135 137 CONECT 137 136 CONECT 138 143 136 139 CONECT 139 138 141 140 142 CONECT 139 CONECT 140 139 CONECT 141 139 CONECT 142 139 CONECT 143 144 149 138 CONECT 144 145 143 CONECT 145 147 146 148 144 CONECT 145 CONECT 146 145 CONECT 147 145 CONECT 148 145 CONECT 149 150 143 154 CONECT 150 152 153 151 149 CONECT 150 CONECT 151 150 CONECT 152 150 CONECT 153 150 CONECT 154 149 155 135 CONECT 155 154 MASTER 0 0 0 0 0 0 0 0 155 0 155 0 END