{\rtf1\ansi\ansicpg1252\cocoartf1187\cocoasubrtf400 {\fonttbl\f0\froman\fcharset0 Times-Roman;} {\colortbl;\red255\green255\blue255;} \paperw11900\paperh16840\margl1440\margr1440\vieww10800\viewh8400\viewkind0 \deftab720 \pard\pardeftab720 \f0\fs24 \cf0 \ A T O M T Y P E S\ \ IDX TYPE RING\ 1 2 AL\ 2 1 AL\ 3 1 AL\ 4 1 AL\ 5 2 AL\ 6 1 AL\ 7 1 AL\ 8 1 AL\ 9 1 AL\ 10 1 AL\ 11 5 NO\ 12 5 NO\ 13 5 NO\ 14 5 NO\ 15 5 NO\ 16 5 NO\ 17 5 NO\ 18 5 NO\ 19 5 NO\ 20 5 NO\ 21 5 NO\ 22 5 NO\ 23 5 NO\ 24 5 NO\ \ F O R M A L C H A R G E S\ \ IDX CHARGE\ 1 0.000000\ 2 0.000000\ 3 0.000000\ 4 0.000000\ 5 0.000000\ 6 0.000000\ 7 0.000000\ 8 0.000000\ 9 0.000000\ 10 0.000000\ 11 0.000000\ 12 0.000000\ 13 0.000000\ 14 0.000000\ 15 0.000000\ 16 0.000000\ 17 0.000000\ 18 0.000000\ 19 0.000000\ 20 0.000000\ 21 0.000000\ 22 0.000000\ 23 0.000000\ 24 0.000000\ \ P A R T I A L C H A R G E S\ \ IDX CHARGE\ 1 -0.288200\ 2 0.138200\ 3 0.000000\ 4 0.000000\ 5 -0.288200\ 6 0.138200\ 7 0.000000\ 8 0.000000\ 9 0.000000\ 10 0.000000\ 11 0.150000\ 12 0.000000\ 13 0.000000\ 14 0.000000\ 15 0.150000\ 16 0.000000\ 17 0.000000\ 18 0.000000\ 19 0.000000\ 20 0.000000\ 21 0.000000\ 22 0.000000\ 23 0.000000\ 24 0.000000\ \ S E T T I N G U P C A L C U L A T I O N S\ \ SETTING UP BOND CALCULATIONS...\ SETTING UP ANGLE & STRETCH-BEND CALCULATIONS...\ SETTING UP TORSION CALCULATIONS...\ SETTING UP OOP CALCULATIONS...\ SETTING UP VAN DER WAALS CALCULATIONS...\ SETTING UP ELECTROSTATIC CALCULATIONS...\ \ E N E R G Y\ \ \ B O N D S T R E T C H I N G\ \ ATOM TYPES FF BOND IDEAL FORCE\ I J CLASS LENGTH LENGTH CONSTANT DELTA ENERGY\ ------------------------------------------------------------------------\ 1 2 0 1.510 1.482 4.539 0.028 0.246\ 2 2 0 1.342 1.333 9.505 0.009 0.052\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 1 1 0 1.553 1.508 4.258 0.045 0.560\ 1 1 0 1.537 1.508 4.258 0.029 0.241\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.560 1.508 4.258 0.052 0.737\ 1 1 0 1.526 1.508 4.258 0.018 0.097\ 1 5 0 1.098 1.093 4.766 0.005 0.007\ 1 1 0 1.553 1.508 4.258 0.045 0.561\ 1 1 0 1.526 1.508 4.258 0.018 0.097\ 1 5 0 1.098 1.093 4.766 0.005 0.007\ 1 2 0 1.510 1.482 4.539 0.028 0.246\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 1 1 0 1.537 1.508 4.258 0.029 0.241\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 5 0 1.096 1.093 4.766 0.003 0.003\ 1 1 0 1.525 1.508 4.258 0.017 0.087\ 1 5 0 1.097 1.093 4.766 0.004 0.006\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 1 0 1.525 1.508 4.258 0.017 0.088\ 1 5 0 1.094 1.093 4.766 0.001 0.001\ 1 5 0 1.095 1.093 4.766 0.002 0.001\ 1 5 0 1.097 1.093 4.766 0.004 0.006\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ TOTAL BOND STRETCHING ENERGY = 3.30778 kcal/mol\ \ A N G L E B E N D I N G\ \ ATOM TYPES FF VALENCE IDEAL FORCE\ I J K CLASS ANGLE ANGLE CONSTANT DELTA ENERGY\ -----------------------------------------------------------------------------\ 1 2 2 0 107.246 122.141 0.672 -14.895 3.609\ 1 2 5 0 125.885 120.108 0.446 5.777 0.313\ 2 2 5 0 126.778 121.004 0.535 5.774 0.375\ 2 1 1 0 111.031 109.445 0.736 1.586 0.040\ 2 1 1 0 98.088 109.445 0.736 -11.357 2.246\ 2 1 5 0 114.794 110.292 0.632 4.502 0.272\ 1 1 1 0 100.117 109.608 0.851 -9.491 1.792\ 1 1 5 0 115.715 110.549 0.636 5.166 0.359\ 1 1 5 0 114.856 110.549 0.636 4.307 0.251\ 1 1 1 0 102.604 109.608 0.851 -7.004 0.960\ 1 1 1 0 118.210 109.608 0.851 8.602 1.297\ 1 1 5 0 108.973 110.549 0.636 -1.576 0.035\ 1 1 1 0 106.398 109.608 0.851 -3.210 0.196\ 1 1 5 0 110.226 110.549 0.636 -0.323 0.001\ 1 1 5 0 110.020 110.549 0.636 -0.529 0.004\ 1 1 1 0 102.605 109.608 0.851 -7.003 0.960\ 1 1 1 0 106.397 109.608 0.851 -3.211 0.197\ 1 1 5 0 110.226 110.549 0.636 -0.323 0.001\ 1 1 1 0 118.211 109.608 0.851 8.603 1.298\ 1 1 5 0 108.974 110.549 0.636 -1.575 0.035\ 1 1 5 0 110.020 110.549 0.636 -0.529 0.004\ 2 2 1 0 107.245 122.141 0.672 -14.896 3.610\ 2 2 5 0 126.780 121.004 0.535 5.776 0.375\ 1 2 5 0 125.884 120.108 0.446 5.776 0.313\ 1 1 2 0 111.027 109.445 0.736 1.582 0.040\ 1 1 1 0 100.119 109.608 0.851 -9.489 1.791\ 1 1 5 0 115.715 110.549 0.636 5.166 0.359\ 2 1 1 0 98.089 109.445 0.736 -11.356 2.246\ 2 1 5 0 114.795 110.292 0.632 4.503 0.272\ 1 1 5 0 114.857 110.549 0.636 4.308 0.251\ 1 1 1 0 93.416 109.608 0.851 -16.192 5.446\ 1 1 5 0 113.594 110.549 0.636 3.045 0.126\ 1 1 5 0 113.433 110.549 0.636 2.884 0.114\ 1 1 5 0 113.593 110.549 0.636 3.044 0.126\ 1 1 5 0 113.433 110.549 0.636 2.884 0.114\ 5 1 5 0 108.843 108.836 0.516 0.007 0.000\ 1 1 1 0 106.186 109.608 0.851 -3.422 0.224\ 1 1 5 0 108.953 110.549 0.636 -1.596 0.036\ 1 1 5 0 113.154 110.549 0.636 2.605 0.093\ 1 1 5 0 108.681 110.549 0.636 -1.868 0.049\ 1 1 5 0 112.456 110.549 0.636 1.907 0.050\ 5 1 5 0 107.313 108.836 0.516 -1.523 0.027\ 1 1 1 0 105.077 109.608 0.851 -4.531 0.395\ 1 1 5 0 110.809 110.549 0.636 0.260 0.001\ 1 1 5 0 111.670 110.549 0.636 1.121 0.017\ 1 1 5 0 110.809 110.549 0.636 0.260 0.001\ 1 1 5 0 111.671 110.549 0.636 1.122 0.017\ 5 1 5 0 106.880 108.836 0.516 -1.956 0.044\ 1 1 1 0 106.187 109.608 0.851 -3.421 0.224\ 1 1 5 0 108.953 110.549 0.636 -1.596 0.036\ 1 1 5 0 113.154 110.549 0.636 2.605 0.093\ 1 1 5 0 108.680 110.549 0.636 -1.869 0.049\ 1 1 5 0 112.455 110.549 0.636 1.906 0.050\ 5 1 5 0 107.312 108.836 0.516 -1.524 0.027\ TOTAL ANGLE BENDING ENERGY = 30.86157 kcal/mol\ \ S T R E T C H B E N D I N G\ \ ATOM TYPES FF VALENCE DELTA FORCE CONSTANT\ I J K CLASS ANGLE ANGLE I J J K ENERGY\ ---------------------------------------------------------------------------\ 1 2 2 0 107.246 -14.895 0.203 0.207 -0.283\ 1 2 5 0 125.885 5.777 0.215 0.128 0.081\ 2 2 5 0 126.778 5.774 0.207 0.157 0.018\ 2 1 1 0 111.031 1.586 0.197 0.136 0.046\ 2 1 1 0 98.088 -11.357 0.197 0.136 -0.271\ 2 1 5 0 114.794 4.502 0.234 0.088 0.072\ 1 1 1 0 100.117 -9.491 0.206 0.206 -0.361\ 1 1 5 0 115.715 5.166 0.227 0.070 0.130\ 1 1 5 0 114.856 4.307 0.227 0.070 0.069\ 1 1 1 0 102.604 -7.004 0.206 0.206 -0.349\ 1 1 1 0 118.210 8.602 0.206 0.206 0.280\ 1 1 5 0 108.973 -1.576 0.227 0.070 -0.041\ 1 1 1 0 106.398 -3.210 0.206 0.206 -0.116\ 1 1 5 0 110.226 -0.323 0.227 0.070 -0.010\ 1 1 5 0 110.020 -0.529 0.227 0.070 -0.006\ 1 1 1 0 102.605 -7.003 0.206 0.206 -0.349\ 1 1 1 0 106.397 -3.211 0.206 0.206 -0.116\ 1 1 5 0 110.226 -0.323 0.227 0.070 -0.010\ 1 1 1 0 118.211 8.603 0.206 0.206 0.280\ 1 1 5 0 108.974 -1.575 0.227 0.070 -0.041\ 1 1 5 0 110.020 -0.529 0.227 0.070 -0.006\ 2 2 1 0 107.245 -14.896 0.207 0.203 -0.283\ 2 2 5 0 126.780 5.776 0.207 0.157 0.018\ 1 2 5 0 125.884 5.776 0.215 0.128 0.081\ 1 1 2 0 111.027 1.582 0.136 0.197 0.046\ 1 1 1 0 100.119 -9.489 0.206 0.206 -0.361\ 1 1 5 0 115.715 5.166 0.227 0.070 0.130\ 2 1 1 0 98.089 -11.356 0.197 0.136 -0.271\ 2 1 5 0 114.795 4.503 0.234 0.088 0.072\ 1 1 5 0 114.857 4.308 0.227 0.070 0.069\ 1 1 1 0 93.416 -16.192 0.206 0.206 -0.484\ 1 1 5 0 113.594 3.045 0.227 0.070 0.053\ 1 1 5 0 113.433 2.884 0.227 0.070 0.049\ 1 1 5 0 113.593 3.044 0.227 0.070 0.053\ 1 1 5 0 113.433 2.884 0.227 0.070 0.049\ 5 1 5 0 108.843 0.007 0.115 0.115 0.000\ 1 1 1 0 106.186 -3.422 0.206 0.206 -0.063\ 1 1 5 0 108.953 -1.596 0.227 0.070 -0.018\ 1 1 5 0 113.154 2.605 0.227 0.070 0.027\ 1 1 5 0 108.681 -1.868 0.227 0.070 -0.020\ 1 1 5 0 112.456 1.907 0.227 0.070 0.019\ 5 1 5 0 107.313 -1.523 0.115 0.115 -0.002\ 1 1 1 0 105.077 -4.531 0.206 0.206 -0.081\ 1 1 5 0 110.809 0.260 0.227 0.070 0.003\ 1 1 5 0 111.670 1.121 0.227 0.070 0.011\ 1 1 5 0 110.809 0.260 0.227 0.070 0.003\ 1 1 5 0 111.671 1.122 0.227 0.070 0.011\ 5 1 5 0 106.880 -1.956 0.115 0.115 -0.002\ 1 1 1 0 106.187 -3.421 0.206 0.206 -0.063\ 1 1 5 0 108.953 -1.596 0.227 0.070 -0.018\ 1 1 5 0 113.154 2.605 0.227 0.070 0.027\ 1 1 5 0 108.680 -1.869 0.227 0.070 -0.020\ 1 1 5 0 112.455 1.906 0.227 0.070 0.019\ 5 1 5 0 107.312 -1.524 0.115 0.115 -0.002\ TOTAL STRETCH BENDING ENERGY = -1.92646 kcal/mol\ \ T O R S I O N A L\ \ ATOM TYPES FF TORSION FORCE CONSTANT\ I J K L CLASS ANGLE V1 V2 V3 ENERGY\ --------------------------------------------------------------------\ 1 1 2 2 0 -68.645 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 108.073 0.075 0.000 0.358 0.350\ 1 1 2 2 5 35.521 0.000 0.000 -0.650 -0.232\ 1 1 2 5 0 -147.761 0.075 0.000 0.358 0.206\ 5 1 2 2 0 157.750 0.501 -0.410 -0.535 -0.202\ 5 1 2 5 0 -25.532 -0.523 -0.228 0.208 -0.412\ 1 2 2 1 5 -0.000 0.000 12.000 0.000 0.000\ 1 2 2 5 0 -176.680 0.000 12.000 0.000 0.040\ 5 2 2 1 0 176.685 0.000 12.000 0.000 0.040\ 5 2 2 5 0 0.005 0.000 12.000 0.000 0.000\ 2 1 1 1 0 65.700 -0.295 0.438 0.584 0.169\ 2 1 1 1 0 -50.930 -0.295 0.438 0.584 0.056\ 2 1 1 5 0 -177.460 0.321 -0.411 0.144 -0.000\ 1 1 1 1 5 -37.111 0.144 -0.547 1.126 0.288\ 1 1 1 1 0 -153.741 0.103 0.681 0.332 0.272\ 1 1 1 5 0 79.729 0.639 -0.630 0.264 -0.169\ 5 1 1 1 0 -161.155 0.639 -0.630 0.264 0.011\ 5 1 1 1 0 82.215 0.639 -0.630 0.264 -0.176\ 5 1 1 5 0 -44.315 0.284 -1.386 0.314 -0.383\ 1 1 1 2 5 -54.017 0.200 -0.800 1.500 -0.329\ 1 1 1 1 5 59.160 0.144 -0.547 1.126 -0.294\ 1 1 1 5 0 -176.201 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 63.602 0.321 -0.411 0.144 -0.097\ 5 1 1 1 0 176.779 0.639 -0.630 0.264 0.000\ 5 1 1 5 0 -58.582 0.284 -1.386 0.314 -0.793\ 5 1 1 2 0 -171.409 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -58.232 0.639 -0.630 0.264 0.033\ 5 1 1 5 0 66.407 0.284 -1.386 0.314 -0.956\ 1 1 1 1 5 0.007 0.144 -0.547 1.126 1.270\ 1 1 1 1 0 -124.794 0.103 0.681 0.332 0.808\ 1 1 1 5 0 115.948 0.639 -0.630 0.264 -0.069\ 1 1 1 1 0 124.808 0.103 0.681 0.332 0.808\ 1 1 1 1 5 0.007 0.144 -0.547 1.126 1.270\ 1 1 1 5 0 -119.251 0.639 -0.630 0.264 -0.052\ 5 1 1 1 0 -115.934 0.639 -0.630 0.264 -0.069\ 5 1 1 1 0 119.265 0.639 -0.630 0.264 -0.052\ 5 1 1 5 0 0.007 0.284 -1.386 0.314 0.598\ 1 1 1 1 0 95.837 0.103 0.681 0.332 0.936\ 1 1 1 5 0 -147.270 0.639 -0.630 0.264 0.017\ 1 1 1 5 0 -27.991 0.639 -0.630 0.264 0.609\ 1 1 1 1 5 -18.745 0.144 -0.547 1.126 0.960\ 1 1 1 5 0 98.147 0.639 -0.630 0.264 -0.157\ 1 1 1 5 0 -142.573 0.639 -0.630 0.264 0.015\ 5 1 1 1 0 -138.138 0.639 -0.630 0.264 0.010\ 5 1 1 5 0 -21.246 0.284 -1.386 0.314 0.319\ 5 1 1 5 0 98.034 0.284 -1.386 0.314 -1.016\ 1 1 1 2 0 -65.711 -0.295 0.438 0.584 0.169\ 1 1 1 1 5 37.100 0.144 -0.547 1.126 0.289\ 1 1 1 5 0 161.148 0.639 -0.630 0.264 0.011\ 1 1 1 2 0 50.918 -0.295 0.438 0.584 0.056\ 1 1 1 1 0 153.728 0.103 0.681 0.332 0.273\ 1 1 1 5 0 -82.224 0.639 -0.630 0.264 -0.176\ 5 1 1 2 0 177.449 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -79.740 0.639 -0.630 0.264 -0.169\ 5 1 1 5 0 44.308 0.284 -1.386 0.314 -0.383\ 1 1 1 1 5 18.734 0.144 -0.547 1.126 0.960\ 1 1 1 1 0 -95.848 0.103 0.681 0.332 0.936\ 1 1 1 5 0 138.126 0.639 -0.630 0.264 0.010\ 5 1 1 1 0 -98.158 0.639 -0.630 0.264 -0.156\ 5 1 1 1 0 147.260 0.639 -0.630 0.264 0.017\ 5 1 1 5 0 21.234 0.284 -1.386 0.314 0.319\ 5 1 1 1 0 142.562 0.639 -0.630 0.264 0.015\ 5 1 1 1 0 27.981 0.639 -0.630 0.264 0.609\ 5 1 1 5 0 -98.046 0.284 -1.386 0.314 -1.016\ 1 1 2 2 0 68.646 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -108.077 0.075 0.000 0.358 0.350\ 1 1 2 2 5 -35.521 0.000 0.000 -0.650 -0.232\ 1 1 2 5 0 147.756 0.075 0.000 0.358 0.206\ 5 1 2 2 0 -157.753 0.501 -0.410 -0.535 -0.202\ 5 1 2 5 0 25.524 -0.523 -0.228 0.208 -0.412\ 1 1 1 1 5 -59.155 0.144 -0.547 1.126 -0.294\ 1 1 1 2 5 54.017 0.200 -0.800 1.500 -0.329\ 1 1 1 5 0 176.204 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 -176.775 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.602 0.321 -0.411 0.144 -0.097\ 5 1 1 5 0 58.585 0.284 -1.386 0.314 -0.793\ 5 1 1 1 0 58.237 0.639 -0.630 0.264 0.033\ 5 1 1 2 0 171.409 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -66.404 0.284 -1.386 0.314 -0.956\ 1 1 1 1 5 30.447 0.144 -0.547 1.126 0.543\ 1 1 1 5 0 -89.288 0.639 -0.630 0.264 -0.179\ 1 1 1 5 0 151.683 0.639 -0.630 0.264 0.017\ 5 1 1 1 0 -86.628 0.639 -0.630 0.264 -0.181\ 5 1 1 5 0 153.638 0.284 -1.386 0.314 -0.131\ 5 1 1 5 0 34.608 0.284 -1.386 0.314 -0.069\ 5 1 1 1 0 154.710 0.639 -0.630 0.264 0.015\ 5 1 1 5 0 34.975 0.284 -1.386 0.314 -0.080\ 5 1 1 5 0 -84.054 0.284 -1.386 0.314 -1.106\ 1 1 1 1 5 -30.443 0.144 -0.547 1.126 0.544\ 1 1 1 5 0 86.632 0.639 -0.630 0.264 -0.181\ 1 1 1 5 0 -154.707 0.639 -0.630 0.264 0.015\ 5 1 1 1 0 89.291 0.639 -0.630 0.264 -0.179\ 5 1 1 5 0 -153.634 0.284 -1.386 0.314 -0.131\ 5 1 1 5 0 -34.972 0.284 -1.386 0.314 -0.080\ 5 1 1 1 0 -151.679 0.639 -0.630 0.264 0.017\ 5 1 1 5 0 -34.604 0.284 -1.386 0.314 -0.069\ 5 1 1 5 0 84.058 0.284 -1.386 0.314 -1.106\ TOTAL TORSIONAL ENERGY = 0.06504 kcal/mol\ \ O U T - O F - P L A N E B E N D I N G\ \ ATOM TYPES FF OOP FORCE\ I J K L CLASS ANGLE CONSTANT ENERGY\ ----------------------------------------------------------\ 1 2 2 5 0 -2.659 0.013 0.002\ 5 2 2 1 0 3.171 0.013 0.003\ 1 2 5 2 0 3.135 0.013 0.003\ 2 2 1 5 0 -2.655 0.013 0.002\ 5 2 1 2 0 3.130 0.013 0.003\ 2 2 5 1 0 3.166 0.013 0.003\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.01534 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.910 4.075 0.067 1.886\ 2 1 3.056 4.075 0.067 1.039\ 2 1 3.259 4.075 0.067 0.397\ 2 1 3.547 4.075 0.067 0.040\ 2 5 3.464 3.793 0.025 -0.012\ 2 5 3.887 3.793 0.025 -0.024\ 2 5 3.251 3.793 0.025 0.029\ 2 5 2.589 3.793 0.025 1.134\ 2 5 3.316 3.793 0.025 0.011\ 2 5 4.118 3.793 0.025 -0.020\ 2 5 3.005 3.793 0.025 0.172\ 2 5 2.802 3.793 0.025 0.464\ 2 5 4.298 3.793 0.025 -0.017\ 2 5 4.567 3.793 0.025 -0.012\ 2 5 3.829 3.793 0.025 -0.024\ 1 1 3.411 3.938 0.068 0.053\ 1 1 3.521 3.938 0.068 -0.008\ 1 5 3.148 3.599 0.028 0.013\ 1 5 3.354 3.599 0.028 -0.021\ 1 5 3.274 3.599 0.028 -0.012\ 1 5 3.490 3.599 0.028 -0.027\ 1 5 2.773 3.599 0.028 0.301\ 1 5 3.431 3.599 0.028 -0.025\ 1 5 4.452 3.599 0.028 -0.012\ 1 5 4.322 3.599 0.028 -0.014\ 1 5 4.133 3.599 0.028 -0.018\ 1 2 2.910 4.075 0.067 1.886\ 1 5 3.308 3.599 0.028 -0.016\ 1 5 3.879 3.599 0.028 -0.024\ 1 5 3.422 3.599 0.028 -0.025\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 2.602 3.599 0.028 0.689\ 1 5 2.938 3.599 0.028 0.115\ 1 5 3.370 3.599 0.028 -0.022\ 1 5 3.025 3.599 0.028 0.060\ 1 5 3.374 3.599 0.028 -0.022\ 1 5 3.879 3.599 0.028 -0.024\ 1 5 3.422 3.599 0.028 -0.025\ 1 5 3.308 3.599 0.028 -0.016\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 2.602 3.599 0.028 0.688\ 1 5 3.025 3.599 0.028 0.060\ 1 5 3.374 3.599 0.028 -0.022\ 1 5 2.938 3.599 0.028 0.115\ 1 5 3.370 3.599 0.028 -0.022\ 2 1 3.548 4.075 0.067 0.040\ 2 1 3.259 4.075 0.067 0.397\ 2 1 3.055 4.075 0.067 1.040\ 2 5 3.251 3.793 0.025 0.029\ 2 5 3.887 3.793 0.025 -0.024\ 2 5 3.464 3.793 0.025 -0.012\ 2 5 2.589 3.793 0.025 1.134\ 2 5 3.316 3.793 0.025 0.011\ 2 5 4.567 3.793 0.025 -0.012\ 2 5 3.829 3.793 0.025 -0.024\ 2 5 2.802 3.793 0.025 0.464\ 2 5 4.298 3.793 0.025 -0.017\ 2 5 4.118 3.793 0.025 -0.020\ 2 5 3.005 3.793 0.025 0.172\ 1 1 3.521 3.938 0.068 -0.008\ 1 1 3.411 3.938 0.068 0.052\ 1 5 3.354 3.599 0.028 -0.021\ 1 5 3.274 3.599 0.028 -0.012\ 1 5 3.148 3.599 0.028 0.013\ 1 5 4.322 3.599 0.028 -0.014\ 1 5 4.133 3.599 0.028 -0.018\ 1 5 3.432 3.599 0.028 -0.025\ 1 5 4.452 3.599 0.028 -0.012\ 1 5 3.490 3.599 0.028 -0.027\ 1 5 2.773 3.599 0.028 0.301\ 1 1 3.771 3.938 0.068 -0.063\ 1 1 4.234 3.938 0.068 -0.058\ 1 1 3.771 3.938 0.068 -0.063\ 1 5 3.301 3.599 0.028 -0.016\ 1 5 2.749 3.599 0.028 0.341\ 1 5 2.749 3.599 0.028 0.341\ 1 5 3.301 3.599 0.028 -0.016\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.173 3.599 0.028 -0.017\ 1 5 4.298 3.599 0.028 -0.015\ 1 5 5.307 3.599 0.028 -0.004\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.173 3.599 0.028 -0.017\ 1 5 3.468 3.599 0.028 -0.027\ 1 5 3.157 3.599 0.028 0.010\ 1 5 3.208 3.599 0.028 -0.002\ 1 5 4.290 3.599 0.028 -0.015\ 1 5 4.503 3.599 0.028 -0.011\ 1 5 4.709 3.599 0.028 -0.009\ 1 5 4.125 3.599 0.028 -0.018\ 1 5 2.870 3.599 0.028 0.176\ 1 5 3.370 3.599 0.028 -0.022\ 1 5 3.669 3.599 0.028 -0.028\ 1 5 4.206 3.599 0.028 -0.017\ 1 5 3.298 3.599 0.028 -0.015\ 1 5 3.298 3.599 0.028 -0.015\ 1 5 3.669 3.599 0.028 -0.028\ 1 5 4.206 3.599 0.028 -0.017\ 1 5 5.122 3.599 0.028 -0.005\ 1 5 4.744 3.599 0.028 -0.008\ 1 5 4.290 3.599 0.028 -0.015\ 1 5 4.503 3.599 0.028 -0.011\ 1 5 3.209 3.599 0.028 -0.002\ 1 5 3.467 3.599 0.028 -0.027\ 1 5 3.157 3.599 0.028 0.010\ 1 5 4.709 3.599 0.028 -0.009\ 1 5 4.125 3.599 0.028 -0.018\ 1 5 2.870 3.599 0.028 0.176\ 1 5 3.370 3.599 0.028 -0.022\ 5 5 2.635 2.970 0.022 0.001\ 5 5 4.225 2.970 0.022 -0.004\ 5 5 4.895 2.970 0.022 -0.002\ 5 5 2.634 2.970 0.022 0.001\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 3.423 2.970 0.022 -0.014\ 5 5 4.300 2.970 0.022 -0.004\ 5 5 4.536 2.970 0.022 -0.003\ 5 5 3.083 2.970 0.022 -0.020\ 5 5 2.999 2.970 0.022 -0.021\ 5 5 4.583 2.970 0.022 -0.002\ 5 5 5.313 2.970 0.022 -0.001\ 5 5 4.534 2.970 0.022 -0.003\ 5 5 2.502 2.970 0.022 0.043\ 5 5 4.017 2.970 0.022 -0.005\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 4.259 2.970 0.022 -0.004\ 5 5 2.623 2.970 0.022 0.004\ 5 5 2.666 2.970 0.022 -0.004\ 5 5 3.872 2.970 0.022 -0.007\ 5 5 2.999 2.970 0.022 -0.021\ 5 5 4.224 2.970 0.022 -0.004\ 5 5 5.170 2.970 0.022 -0.001\ 5 5 5.231 2.970 0.022 -0.001\ 5 5 5.183 2.970 0.022 -0.001\ 5 5 2.319 2.970 0.022 0.191\ 5 5 4.895 2.970 0.022 -0.002\ 5 5 4.017 2.970 0.022 -0.005\ 5 5 3.769 2.970 0.022 -0.008\ 5 5 2.542 2.970 0.022 0.027\ 5 5 2.290 2.970 0.022 0.229\ 5 5 2.794 2.970 0.022 -0.018\ 5 5 3.951 2.970 0.022 -0.006\ 5 5 4.069 2.970 0.022 -0.005\ 5 5 3.461 2.970 0.022 -0.013\ 5 5 4.188 2.970 0.022 -0.004\ 5 5 4.225 2.970 0.022 -0.004\ 5 5 2.502 2.970 0.022 0.043\ 5 5 3.769 2.970 0.022 -0.008\ 5 5 2.542 2.970 0.022 0.027\ 5 5 3.461 2.970 0.022 -0.013\ 5 5 4.187 2.970 0.022 -0.004\ 5 5 3.951 2.970 0.022 -0.006\ 5 5 4.069 2.970 0.022 -0.005\ 5 5 2.290 2.970 0.022 0.229\ 5 5 2.794 2.970 0.022 -0.018\ 5 5 2.635 2.970 0.022 0.001\ 5 5 3.423 2.970 0.022 -0.014\ 5 5 4.300 2.970 0.022 -0.004\ 5 5 5.313 2.970 0.022 -0.001\ 5 5 4.534 2.970 0.022 -0.003\ 5 5 2.999 2.970 0.022 -0.021\ 5 5 4.583 2.970 0.022 -0.002\ 5 5 4.536 2.970 0.022 -0.003\ 5 5 3.082 2.970 0.022 -0.020\ 5 5 2.623 2.970 0.022 0.004\ 5 5 2.666 2.970 0.022 -0.004\ 5 5 5.231 2.970 0.022 -0.001\ 5 5 5.184 2.970 0.022 -0.001\ 5 5 4.224 2.970 0.022 -0.004\ 5 5 5.170 2.970 0.022 -0.001\ 5 5 3.872 2.970 0.022 -0.007\ 5 5 2.999 2.970 0.022 -0.021\ 5 5 5.524 2.970 0.022 -0.001\ 5 5 4.962 2.970 0.022 -0.001\ 5 5 5.011 2.970 0.022 -0.001\ 5 5 6.214 2.970 0.022 -0.000\ 5 5 5.524 2.970 0.022 -0.001\ 5 5 4.962 2.970 0.022 -0.001\ 5 5 4.648 2.970 0.022 -0.002\ 5 5 4.645 2.970 0.022 -0.002\ 5 5 5.022 2.970 0.022 -0.001\ 5 5 5.753 2.970 0.022 -0.001\ 5 5 4.648 2.970 0.022 -0.002\ 5 5 4.645 2.970 0.022 -0.002\ 5 5 3.027 2.970 0.022 -0.021\ 5 5 2.362 2.970 0.022 0.142\ 5 5 2.905 2.970 0.022 -0.021\ 5 5 3.912 2.970 0.022 -0.006\ 5 5 2.411 2.970 0.022 0.099\ 5 5 2.712 2.970 0.022 -0.011\ 5 5 3.912 2.970 0.022 -0.006\ 5 5 4.197 2.970 0.022 -0.004\ 5 5 3.027 2.970 0.022 -0.021\ 5 5 2.411 2.970 0.022 0.099\ 5 5 2.362 2.970 0.022 0.142\ 5 5 2.712 2.970 0.022 -0.011\ TOTAL VAN DER WAALS ENERGY = 13.27858 kcal/mol\ \ E L E C T R O S T A T I C I N T E R A C T I O N S\ \ ATOM TYPES\ I J Rij Qi Qj ENERGY\ -----------------------------------------------------\ 1 5 3.404 0.138 0.150 1.517\ 1 5 3.404 0.138 0.150 1.517\ 5 5 2.684 0.150 0.150 2.088\ TOTAL ELECTROSTATIC ENERGY = 5.12098 kcal/mol\ \ TOTAL ENERGY = 50.72283 kcal/mol\ \ }