{\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 1 AL\ 2 1 AL\ 3 1 AL\ 4 1 AL\ 5 1 AL\ 6 1 AL\ 7 1 AL\ 8 1 AL\ 9 2 AL\ 10 2 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 0.000000\ 2 0.000000\ 3 0.000000\ 4 0.138200\ 5 0.000000\ 6 0.000000\ 7 0.000000\ 8 0.138200\ 9 -0.288200\ 10 -0.288200\ 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 0.150000\ 24 0.150000\ \ 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 1 0 1.540 1.508 4.258 0.032 0.295\ 1 1 0 1.535 1.508 4.258 0.027 0.207\ 1 5 0 1.092 1.093 4.766 -0.001 0.000\ 1 5 0 1.097 1.093 4.766 0.004 0.004\ 1 1 0 1.547 1.508 4.258 0.039 0.435\ 1 1 0 1.535 1.508 4.258 0.027 0.217\ 1 5 0 1.092 1.093 4.766 -0.001 0.000\ 1 1 0 1.549 1.508 4.258 0.041 0.485\ 1 1 0 1.530 1.508 4.258 0.022 0.139\ 1 5 0 1.099 1.093 4.766 0.006 0.011\ 1 1 0 1.547 1.508 4.258 0.039 0.428\ 1 2 0 1.492 1.482 4.539 0.010 0.029\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 1 0 1.539 1.508 4.258 0.031 0.281\ 1 5 0 1.097 1.093 4.766 0.004 0.004\ 1 5 0 1.093 1.093 4.766 0.000 0.000\ 1 1 0 1.534 1.508 4.258 0.026 0.200\ 1 5 0 1.092 1.093 4.766 -0.001 0.000\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 1 2 0 1.496 1.482 4.539 0.014 0.060\ 1 5 0 1.096 1.093 4.766 0.003 0.002\ 1 5 0 1.093 1.093 4.766 -0.000 0.000\ 2 2 0 1.338 1.333 9.505 0.005 0.014\ 2 5 0 1.082 1.083 5.170 -0.001 0.000\ 2 5 0 1.082 1.083 5.170 -0.001 0.001\ TOTAL BOND STRETCHING ENERGY = 2.82306 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 1 1 0 103.245 109.608 0.851 -6.363 0.789\ 1 1 5 0 113.942 110.549 0.636 3.393 0.157\ 1 1 5 0 110.350 110.549 0.636 -0.199 0.001\ 1 1 5 0 112.233 110.549 0.636 1.684 0.039\ 1 1 5 0 109.668 110.549 0.636 -0.881 0.011\ 5 1 5 0 107.372 108.836 0.516 -1.464 0.024\ 1 1 1 0 112.621 109.608 0.851 3.013 0.166\ 1 1 1 0 100.953 109.608 0.851 -8.655 1.482\ 1 1 5 0 113.336 110.549 0.636 2.787 0.106\ 1 1 1 0 100.423 109.608 0.851 -9.185 1.675\ 1 1 5 0 113.183 110.549 0.636 2.634 0.095\ 1 1 5 0 115.076 110.549 0.636 4.527 0.277\ 1 1 1 0 102.526 109.608 0.851 -7.082 0.982\ 1 1 1 0 118.581 109.608 0.851 8.973 1.408\ 1 1 5 0 108.661 110.549 0.636 -1.888 0.050\ 1 1 1 0 107.180 109.608 0.851 -2.428 0.112\ 1 1 5 0 109.855 110.549 0.636 -0.694 0.007\ 1 1 5 0 109.632 110.549 0.636 -0.917 0.012\ 1 1 1 0 102.960 109.608 0.851 -6.648 0.863\ 1 1 2 0 103.937 109.445 0.736 -5.508 0.508\ 1 1 5 0 110.186 110.549 0.636 -0.363 0.002\ 1 1 2 0 118.299 109.445 0.736 8.854 1.186\ 1 1 5 0 110.509 110.549 0.636 -0.040 0.000\ 2 1 5 0 110.308 110.292 0.632 0.016 0.000\ 1 1 1 0 102.950 109.608 0.851 -6.658 0.866\ 1 1 5 0 109.784 110.549 0.636 -0.765 0.008\ 1 1 5 0 112.528 110.549 0.636 1.979 0.054\ 1 1 5 0 110.402 110.549 0.636 -0.147 0.000\ 1 1 5 0 113.758 110.549 0.636 3.209 0.140\ 5 1 5 0 107.394 108.836 0.516 -1.442 0.024\ 1 1 1 0 111.930 109.608 0.851 2.322 0.099\ 1 1 1 0 101.089 109.608 0.851 -8.519 1.435\ 1 1 5 0 113.416 110.549 0.636 2.867 0.112\ 1 1 1 0 100.727 109.608 0.851 -8.881 1.563\ 1 1 5 0 113.276 110.549 0.636 2.727 0.102\ 1 1 5 0 115.164 110.549 0.636 4.615 0.287\ 1 1 1 0 93.328 109.608 0.851 -16.280 5.508\ 1 1 5 0 113.273 110.549 0.636 2.724 0.101\ 1 1 5 0 113.451 110.549 0.636 2.902 0.115\ 1 1 5 0 113.331 110.549 0.636 2.782 0.106\ 1 1 5 0 113.348 110.549 0.636 2.799 0.107\ 5 1 5 0 109.444 108.836 0.516 0.608 0.004\ 1 1 2 0 103.829 109.445 0.736 -5.616 0.529\ 1 1 5 0 110.505 110.549 0.636 -0.044 0.000\ 1 1 5 0 113.202 110.549 0.636 2.653 0.096\ 2 1 5 0 109.344 110.292 0.632 -0.948 0.013\ 2 1 5 0 112.133 110.292 0.632 1.841 0.046\ 5 1 5 0 107.786 108.836 0.516 -1.050 0.013\ 1 2 2 0 112.882 122.141 0.672 -9.259 1.345\ 1 2 5 0 122.887 120.108 0.446 2.779 0.074\ 2 2 5 0 124.228 121.004 0.535 3.224 0.119\ 1 2 2 0 112.013 122.141 0.672 -10.128 1.618\ 1 2 5 0 123.458 120.108 0.446 3.350 0.107\ 2 2 5 0 124.528 121.004 0.535 3.524 0.142\ TOTAL ANGLE BENDING ENERGY = 24.68536 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 1 1 0 103.245 -6.363 0.206 0.206 -0.193\ 1 1 5 0 113.942 3.393 0.227 0.070 0.062\ 1 1 5 0 110.350 -0.199 0.227 0.070 -0.004\ 1 1 5 0 112.233 1.684 0.227 0.070 0.025\ 1 1 5 0 109.668 -0.881 0.227 0.070 -0.014\ 5 1 5 0 107.372 -1.464 0.115 0.115 -0.001\ 1 1 1 0 112.621 3.013 0.206 0.206 0.111\ 1 1 1 0 100.953 -8.655 0.206 0.206 -0.266\ 1 1 5 0 113.336 2.787 0.227 0.070 0.051\ 1 1 1 0 100.423 -9.185 0.206 0.206 -0.316\ 1 1 5 0 113.183 2.634 0.227 0.070 0.058\ 1 1 5 0 115.076 4.527 0.227 0.070 0.070\ 1 1 1 0 102.526 -7.082 0.206 0.206 -0.295\ 1 1 1 0 118.581 8.973 0.206 0.206 0.283\ 1 1 5 0 108.661 -1.888 0.227 0.070 -0.044\ 1 1 1 0 107.180 -2.428 0.206 0.206 -0.079\ 1 1 5 0 109.855 -0.694 0.227 0.070 -0.017\ 1 1 5 0 109.632 -0.917 0.227 0.070 -0.012\ 1 1 1 0 102.960 -6.648 0.206 0.206 -0.276\ 1 1 2 0 103.937 -5.508 0.136 0.197 -0.104\ 1 1 5 0 110.186 -0.363 0.227 0.070 -0.009\ 1 1 2 0 118.299 8.854 0.136 0.197 0.160\ 1 1 5 0 110.509 -0.040 0.227 0.070 -0.001\ 2 1 5 0 110.308 0.016 0.234 0.088 0.000\ 1 1 1 0 102.950 -6.658 0.206 0.206 -0.200\ 1 1 5 0 109.784 -0.765 0.227 0.070 -0.012\ 1 1 5 0 112.528 1.979 0.227 0.070 0.030\ 1 1 5 0 110.402 -0.147 0.227 0.070 -0.003\ 1 1 5 0 113.758 3.209 0.227 0.070 0.057\ 5 1 5 0 107.394 -1.442 0.115 0.115 -0.002\ 1 1 1 0 111.930 2.322 0.206 0.206 0.084\ 1 1 1 0 101.089 -8.519 0.206 0.206 -0.287\ 1 1 5 0 113.416 2.867 0.227 0.070 0.063\ 1 1 1 0 100.727 -8.881 0.206 0.206 -0.264\ 1 1 5 0 113.276 2.727 0.227 0.070 0.048\ 1 1 5 0 115.164 4.615 0.227 0.070 0.068\ 1 1 1 0 93.328 -16.280 0.206 0.206 -0.451\ 1 1 5 0 113.273 2.724 0.227 0.070 0.044\ 1 1 5 0 113.451 2.902 0.227 0.070 0.046\ 1 1 5 0 113.331 2.782 0.227 0.070 0.043\ 1 1 5 0 113.348 2.799 0.227 0.070 0.043\ 5 1 5 0 109.444 0.608 0.115 0.115 0.001\ 1 1 2 0 103.829 -5.616 0.136 0.197 -0.080\ 1 1 5 0 110.505 -0.044 0.227 0.070 -0.001\ 1 1 5 0 113.202 2.653 0.227 0.070 0.033\ 2 1 5 0 109.344 -0.948 0.234 0.088 -0.008\ 2 1 5 0 112.133 1.841 0.234 0.088 0.015\ 5 1 5 0 107.786 -1.050 0.115 0.115 -0.001\ 1 2 2 0 112.882 -9.259 0.203 0.207 -0.086\ 1 2 5 0 122.887 2.779 0.215 0.128 0.020\ 2 2 5 0 124.228 3.224 0.207 0.157 0.006\ 1 2 2 0 112.013 -10.128 0.203 0.207 -0.073\ 1 2 5 0 123.458 3.350 0.215 0.128 0.016\ 2 2 5 0 124.528 3.524 0.207 0.157 0.006\ TOTAL STRETCH BENDING ENERGY = -1.65717 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 1 1 0 70.824 0.103 0.681 0.332 0.702\ 1 1 1 5 0 -51.169 0.639 -0.630 0.264 0.151\ 1 1 1 5 0 -172.041 0.639 -0.630 0.264 0.002\ 1 1 1 1 5 -35.451 0.144 -0.547 1.126 0.351\ 1 1 1 5 0 -157.444 0.639 -0.630 0.264 0.014\ 1 1 1 5 0 81.684 0.639 -0.630 0.264 -0.175\ 5 1 1 1 0 -159.068 0.639 -0.630 0.264 0.012\ 5 1 1 5 0 78.939 0.284 -1.386 0.314 -1.095\ 5 1 1 5 0 -41.933 0.284 -1.386 0.314 -0.306\ 1 1 1 1 5 -1.115 0.144 -0.547 1.126 1.269\ 1 1 1 5 0 116.456 0.639 -0.630 0.264 -0.066\ 1 1 1 5 0 -123.997 0.639 -0.630 0.264 -0.031\ 5 1 1 1 0 122.018 0.639 -0.630 0.264 -0.040\ 5 1 1 5 0 -120.411 0.284 -1.386 0.314 -0.647\ 5 1 1 5 0 -0.864 0.284 -1.386 0.314 0.598\ 5 1 1 1 0 -118.730 0.639 -0.630 0.264 -0.055\ 5 1 1 5 0 -1.159 0.284 -1.386 0.314 0.597\ 5 1 1 5 0 118.388 0.284 -1.386 0.314 -0.685\ 1 1 1 1 0 -68.180 0.103 0.681 0.332 0.673\ 1 1 1 1 0 49.569 0.103 0.681 0.332 0.504\ 1 1 1 5 0 175.572 0.639 -0.630 0.264 0.001\ 1 1 1 1 5 38.435 0.144 -0.547 1.126 0.239\ 1 1 1 1 0 156.183 0.103 0.681 0.332 0.229\ 1 1 1 5 0 -77.814 0.639 -0.630 0.264 -0.162\ 5 1 1 1 0 161.634 0.639 -0.630 0.264 0.010\ 5 1 1 1 0 -80.617 0.639 -0.630 0.264 -0.172\ 5 1 1 5 0 45.386 0.284 -1.386 0.314 -0.417\ 1 1 1 1 5 56.982 0.144 -0.547 1.126 -0.266\ 1 1 1 1 5 -58.736 0.144 -0.547 1.126 -0.289\ 1 1 1 5 0 179.394 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 -60.203 0.639 -0.630 0.264 0.004\ 5 1 1 1 0 -175.920 0.639 -0.630 0.264 0.001\ 5 1 1 5 0 62.210 0.284 -1.386 0.314 -0.875\ 5 1 1 1 0 174.236 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 58.519 0.639 -0.630 0.264 0.029\ 5 1 1 5 0 -63.351 0.284 -1.386 0.314 -0.899\ 1 1 1 1 5 -2.166 0.144 -0.547 1.126 1.266\ 1 1 1 2 0 121.774 -0.295 0.438 0.584 0.829\ 1 1 1 5 0 -120.047 0.639 -0.630 0.264 -0.049\ 1 1 1 1 0 -127.732 0.103 0.681 0.332 0.765\ 1 1 1 2 5 -3.792 0.200 -0.800 1.500 1.682\ 1 1 1 5 0 114.387 0.639 -0.630 0.264 -0.077\ 5 1 1 1 0 113.220 0.639 -0.630 0.264 -0.083\ 5 1 1 2 0 -122.840 0.321 -0.411 0.144 -0.073\ 5 1 1 5 0 -4.661 0.284 -1.386 0.314 0.584\ 1 1 1 2 0 -111.421 -0.295 0.438 0.584 0.841\ 1 1 1 5 0 131.432 0.639 -0.630 0.264 -0.005\ 1 1 1 5 0 10.426 0.639 -0.630 0.264 0.858\ 1 1 1 2 5 3.853 0.200 -0.800 1.500 1.681\ 1 1 1 5 0 -113.294 0.639 -0.630 0.264 -0.082\ 1 1 1 5 0 125.700 0.639 -0.630 0.264 -0.024\ 5 1 1 2 0 123.044 0.321 -0.411 0.144 -0.073\ 5 1 1 5 0 5.897 0.284 -1.386 0.314 0.575\ 5 1 1 5 0 -115.109 0.284 -1.386 0.314 -0.746\ 1 1 1 1 0 71.582 0.103 0.681 0.332 0.710\ 1 1 1 1 5 -34.880 0.144 -0.547 1.126 0.373\ 1 1 1 5 0 -158.733 0.639 -0.630 0.264 0.013\ 2 1 1 1 0 -42.284 -0.295 0.438 0.584 0.059\ 2 1 1 1 0 -148.746 -0.295 0.438 0.584 0.408\ 2 1 1 5 0 87.401 0.321 -0.411 0.144 -0.180\ 5 1 1 1 0 -170.764 0.639 -0.630 0.264 0.003\ 5 1 1 1 0 82.774 0.639 -0.630 0.264 -0.177\ 5 1 1 5 0 -41.079 0.284 -1.386 0.314 -0.278\ 1 1 2 2 5 2.319 0.000 0.000 -0.650 -0.648\ 1 1 2 5 0 -178.005 0.075 0.000 0.358 0.001\ 1 1 2 2 0 115.650 -0.494 0.274 -0.630 -0.539\ 1 1 2 5 0 -64.674 0.075 0.000 0.358 0.059\ 5 1 2 2 0 -115.775 0.501 -0.410 -0.535 -0.719\ 5 1 2 5 0 63.900 -0.523 -0.228 0.208 -0.558\ 1 1 1 1 0 -69.357 0.103 0.681 0.332 0.686\ 1 1 1 1 5 37.340 0.144 -0.547 1.126 0.280\ 1 1 1 5 0 160.885 0.639 -0.630 0.264 0.011\ 5 1 1 1 0 173.509 0.639 -0.630 0.264 0.002\ 5 1 1 1 0 -79.794 0.639 -0.630 0.264 -0.169\ 5 1 1 5 0 43.751 0.284 -1.386 0.314 -0.365\ 5 1 1 1 0 52.700 0.639 -0.630 0.264 0.124\ 5 1 1 1 0 159.396 0.639 -0.630 0.264 0.012\ 5 1 1 5 0 -77.059 0.284 -1.386 0.314 -1.084\ 1 1 1 1 5 57.371 0.144 -0.547 1.126 -0.272\ 1 1 1 1 5 -57.747 0.144 -0.547 1.126 -0.277\ 1 1 1 5 0 -179.978 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 174.507 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 59.389 0.639 -0.630 0.264 0.016\ 5 1 1 5 0 -62.843 0.284 -1.386 0.314 -0.889\ 5 1 1 1 0 -59.970 0.639 -0.630 0.264 0.007\ 5 1 1 1 0 -175.087 0.639 -0.630 0.264 0.001\ 5 1 1 5 0 62.681 0.284 -1.386 0.314 -0.885\ 1 1 2 2 5 -2.589 0.000 0.000 -0.650 -0.647\ 1 1 2 5 0 177.961 0.075 0.000 0.358 0.001\ 5 1 2 2 0 115.364 0.501 -0.410 -0.535 -0.719\ 5 1 2 5 0 -64.086 -0.523 -0.228 0.208 -0.558\ 5 1 2 2 0 -125.145 0.501 -0.410 -0.535 -0.693\ 5 1 2 5 0 55.405 -0.523 -0.228 0.208 -0.561\ 1 2 2 1 5 0.156 0.000 12.000 0.000 0.000\ 1 2 2 5 0 179.597 0.000 12.000 0.000 0.001\ 5 2 2 1 0 -179.516 0.000 12.000 0.000 0.001\ 5 2 2 5 0 -0.074 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -0.37840 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 0.462 0.013 0.000\ 5 2 2 1 0 -0.515 0.013 0.000\ 1 2 5 2 0 -0.507 0.013 0.000\ 1 2 2 5 0 -0.270 0.013 0.000\ 5 2 2 1 0 0.304 0.013 0.000\ 1 2 5 2 0 0.301 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.00028 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 1 1 2.973 3.938 0.068 0.967\ 1 1 3.097 3.938 0.068 0.533\ 1 2 3.551 4.075 0.067 0.038\ 1 2 3.500 4.075 0.067 0.073\ 1 5 3.502 3.599 0.028 -0.027\ 1 5 3.975 3.599 0.028 -0.022\ 1 5 3.382 3.599 0.028 -0.023\ 1 5 2.626 3.599 0.028 0.617\ 1 5 3.383 3.599 0.028 -0.023\ 1 5 4.117 3.599 0.028 -0.018\ 1 5 2.846 3.599 0.028 0.203\ 1 5 4.339 3.599 0.028 -0.014\ 1 5 4.256 3.599 0.028 -0.016\ 1 2 3.507 4.075 0.067 0.068\ 1 2 3.423 4.075 0.067 0.144\ 1 5 3.166 3.599 0.028 0.008\ 1 5 3.129 3.599 0.028 0.018\ 1 5 3.206 3.599 0.028 -0.001\ 1 5 3.274 3.599 0.028 -0.012\ 1 5 3.433 3.599 0.028 -0.025\ 1 5 2.732 3.599 0.028 0.372\ 1 5 4.487 3.599 0.028 -0.012\ 1 5 4.359 3.599 0.028 -0.014\ 1 1 3.009 3.938 0.068 0.820\ 1 5 2.810 3.599 0.028 0.247\ 1 5 3.512 3.599 0.028 -0.028\ 1 5 3.990 3.599 0.028 -0.021\ 1 5 3.431 3.599 0.028 -0.025\ 1 5 3.395 3.599 0.028 -0.024\ 1 5 3.382 3.599 0.028 -0.023\ 1 5 2.607 3.599 0.028 0.674\ 1 5 3.424 3.599 0.028 -0.025\ 1 5 3.442 3.599 0.028 -0.026\ 1 5 3.364 3.599 0.028 -0.022\ 1 5 3.969 3.599 0.028 -0.022\ 1 5 3.395 3.599 0.028 -0.024\ 1 5 3.506 3.599 0.028 -0.027\ 1 5 2.804 3.599 0.028 0.256\ 1 5 3.389 3.599 0.028 -0.023\ 1 5 2.631 3.599 0.028 0.604\ 1 5 3.173 3.599 0.028 0.006\ 1 5 3.284 3.599 0.028 -0.014\ 1 5 3.386 3.599 0.028 -0.023\ 1 1 3.684 3.938 0.068 -0.053\ 1 2 3.570 4.075 0.067 0.027\ 1 2 2.999 4.075 0.067 1.321\ 1 5 3.382 3.599 0.028 -0.023\ 1 5 3.973 3.599 0.028 -0.022\ 1 5 3.503 3.599 0.028 -0.027\ 1 5 2.614 3.599 0.028 0.653\ 1 5 3.378 3.599 0.028 -0.023\ 1 5 4.739 3.599 0.028 -0.008\ 1 5 3.773 3.599 0.028 -0.026\ 1 5 4.355 3.599 0.028 -0.014\ 1 5 3.431 3.599 0.028 -0.025\ 1 1 3.552 3.938 0.068 -0.020\ 1 2 3.505 4.075 0.067 0.069\ 1 5 3.184 3.599 0.028 0.004\ 1 5 3.140 3.599 0.028 0.015\ 1 5 3.273 3.599 0.028 -0.012\ 1 5 3.118 3.599 0.028 0.022\ 1 5 4.427 3.599 0.028 -0.013\ 1 5 4.029 3.599 0.028 -0.020\ 1 5 4.481 3.599 0.028 -0.012\ 1 5 3.095 3.599 0.028 0.030\ 1 1 3.786 3.938 0.068 -0.064\ 1 2 4.302 4.075 0.067 -0.060\ 1 2 3.724 4.075 0.067 -0.034\ 1 5 3.350 3.599 0.028 -0.020\ 1 5 2.789 3.599 0.028 0.277\ 1 5 2.727 3.599 0.028 0.381\ 1 5 2.809 3.599 0.028 0.249\ 1 5 2.766 3.599 0.028 0.313\ 1 5 3.351 3.599 0.028 -0.021\ 1 5 4.531 3.599 0.028 -0.011\ 1 5 4.123 3.599 0.028 -0.018\ 1 5 5.347 3.599 0.028 -0.004\ 1 5 4.439 3.599 0.028 -0.012\ 1 5 2.752 3.599 0.028 0.336\ 1 5 4.087 3.599 0.028 -0.019\ 1 5 3.116 3.599 0.028 0.022\ 1 5 3.178 3.599 0.028 0.005\ 1 5 4.753 3.599 0.028 -0.008\ 1 5 3.716 3.599 0.028 -0.027\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.716 3.599 0.028 -0.009\ 1 5 4.135 3.599 0.028 -0.018\ 1 5 3.400 3.599 0.028 -0.024\ 2 5 3.159 3.793 0.025 0.066\ 2 5 4.629 3.793 0.025 -0.011\ 2 5 4.268 3.793 0.025 -0.017\ 2 5 3.148 3.793 0.025 0.071\ 2 5 3.056 3.793 0.025 0.129\ 2 5 4.653 3.793 0.025 -0.011\ 2 5 3.207 3.793 0.025 0.045\ 2 5 4.261 3.793 0.025 -0.017\ 2 5 5.230 3.793 0.025 -0.006\ 2 5 4.728 3.793 0.025 -0.010\ 2 5 3.470 3.793 0.025 -0.013\ 2 5 4.579 3.793 0.025 -0.012\ 2 5 4.387 3.793 0.025 -0.015\ 2 5 3.161 3.793 0.025 0.065\ 2 5 4.016 3.793 0.025 -0.022\ 2 5 2.666 3.793 0.025 0.831\ 2 5 3.136 3.793 0.025 0.077\ 2 5 4.647 3.793 0.025 -0.011\ 2 5 4.112 3.793 0.025 -0.020\ 2 5 3.056 3.793 0.025 0.129\ 2 5 3.142 3.793 0.025 0.074\ 5 5 2.730 2.970 0.022 -0.013\ 5 5 3.807 2.970 0.022 -0.008\ 5 5 4.431 2.970 0.022 -0.003\ 5 5 2.919 2.970 0.022 -0.021\ 5 5 2.367 2.970 0.022 0.137\ 5 5 4.174 2.970 0.022 -0.004\ 5 5 3.709 2.970 0.022 -0.009\ 5 5 4.283 2.970 0.022 -0.004\ 5 5 3.775 2.970 0.022 -0.008\ 5 5 2.211 2.970 0.022 0.370\ 5 5 3.742 2.970 0.022 -0.008\ 5 5 4.236 2.970 0.022 -0.004\ 5 5 2.464 2.970 0.022 0.063\ 5 5 4.320 2.970 0.022 -0.003\ 5 5 4.908 2.970 0.022 -0.002\ 5 5 2.275 2.970 0.022 0.252\ 5 5 2.911 2.970 0.022 -0.021\ 5 5 3.985 2.970 0.022 -0.006\ 5 5 2.609 2.970 0.022 0.007\ 5 5 3.813 2.970 0.022 -0.008\ 5 5 5.056 2.970 0.022 -0.001\ 5 5 3.686 2.970 0.022 -0.009\ 5 5 5.370 2.970 0.022 -0.001\ 5 5 5.285 2.970 0.022 -0.001\ 5 5 2.459 2.970 0.022 0.066\ 5 5 4.018 2.970 0.022 -0.005\ 5 5 3.962 2.970 0.022 -0.006\ 5 5 4.194 2.970 0.022 -0.004\ 5 5 4.264 2.970 0.022 -0.004\ 5 5 2.641 2.970 0.022 0.000\ 5 5 2.650 2.970 0.022 -0.002\ 5 5 3.693 2.970 0.022 -0.009\ 5 5 2.995 2.970 0.022 -0.021\ 5 5 5.191 2.970 0.022 -0.001\ 5 5 5.375 2.970 0.022 -0.001\ 5 5 2.303 2.970 0.022 0.212\ 5 5 4.877 2.970 0.022 -0.002\ 5 5 4.477 2.970 0.022 -0.003\ 5 5 3.951 2.970 0.022 -0.006\ 5 5 3.748 2.970 0.022 -0.008\ 5 5 2.518 2.970 0.022 0.036\ 5 5 2.285 2.970 0.022 0.236\ 5 5 2.896 2.970 0.022 -0.021\ 5 5 4.144 2.970 0.022 -0.005\ 5 5 4.162 2.970 0.022 -0.004\ 5 5 4.332 2.970 0.022 -0.003\ 5 5 3.783 2.970 0.022 -0.008\ 5 5 2.470 2.970 0.022 0.059\ 5 5 3.831 2.970 0.022 -0.007\ 5 5 2.632 2.970 0.022 0.002\ 5 5 3.585 2.970 0.022 -0.011\ 5 5 4.122 2.970 0.022 -0.005\ 5 5 4.036 2.970 0.022 -0.005\ 5 5 2.674 2.970 0.022 -0.006\ 5 5 2.472 2.970 0.022 0.059\ 5 5 2.572 2.970 0.022 0.017\ 5 5 3.790 2.970 0.022 -0.008\ 5 5 5.806 2.970 0.022 -0.000\ 5 5 4.765 2.970 0.022 -0.002\ 5 5 5.394 2.970 0.022 -0.001\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 2.715 2.970 0.022 -0.011\ 5 5 3.698 2.970 0.022 -0.009\ 5 5 4.286 2.970 0.022 -0.004\ 5 5 4.784 2.970 0.022 -0.002\ 5 5 3.798 2.970 0.022 -0.008\ 5 5 3.784 2.970 0.022 -0.008\ 5 5 2.871 2.970 0.022 -0.021\ 5 5 2.645 2.970 0.022 -0.001\ 5 5 2.645 2.970 0.022 -0.001\ 5 5 5.339 2.970 0.022 -0.001\ 5 5 5.069 2.970 0.022 -0.001\ 5 5 5.176 2.970 0.022 -0.001\ 5 5 3.295 2.970 0.022 -0.016\ 5 5 5.509 2.970 0.022 -0.001\ 5 5 4.888 2.970 0.022 -0.002\ 5 5 6.236 2.970 0.022 -0.000\ 5 5 5.278 2.970 0.022 -0.001\ 5 5 4.663 2.970 0.022 -0.002\ 5 5 4.641 2.970 0.022 -0.002\ 5 5 5.808 2.970 0.022 -0.000\ 5 5 4.826 2.970 0.022 -0.002\ 5 5 2.656 2.970 0.022 -0.003\ 5 5 4.033 2.970 0.022 -0.005\ 5 5 2.651 2.970 0.022 -0.002\ 5 5 4.122 2.970 0.022 -0.005\ 5 5 2.559 2.970 0.022 0.021\ TOTAL VAN DER WAALS ENERGY = 10.63733 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 3.436 0.138 0.150 1.503\ 1 5 3.450 0.138 0.150 1.496\ 5 5 2.609 0.150 0.150 2.148\ TOTAL ELECTROSTATIC ENERGY = 5.14702 kcal/mol\ \ TOTAL ENERGY = 41.25749 kcal/mol\ \ }