{\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 \ 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 1.537 1.508 4.258 0.029 0.248\ 1 1 0 1.535 1.508 4.258 0.027 0.219\ 1 1 0 1.547 1.508 4.258 0.039 0.424\ 1 1 0 1.535 1.508 4.258 0.027 0.205\ 1 5 0 1.092 1.093 4.766 -0.001 0.000\ 1 1 0 1.544 1.508 4.258 0.036 0.364\ 1 1 0 1.524 1.508 4.258 0.016 0.078\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 1 0 1.547 1.508 4.258 0.039 0.424\ 1 1 0 1.524 1.508 4.258 0.016 0.078\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 1 0 1.537 1.508 4.258 0.029 0.248\ 1 1 0 1.535 1.508 4.258 0.027 0.205\ 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 1 0 1.524 1.508 4.258 0.016 0.075\ 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 1.524 1.508 4.258 0.016 0.075\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 5 0 1.092 1.093 4.766 -0.001 0.000\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 5 0 1.092 1.093 4.766 -0.001 0.000\ 1 5 0 1.093 1.093 4.766 0.000 0.000\ 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 = 2.68756 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 0 103.038 109.608 0.851 -6.570 0.842\ 1 1 5 0 110.308 110.549 0.636 -0.241 0.001\ 1 1 5 0 113.721 110.549 0.636 3.172 0.137\ 1 1 5 0 109.592 110.549 0.636 -0.957 0.013\ 1 1 5 0 113.005 110.549 0.636 2.456 0.083\ 5 1 5 0 107.152 108.836 0.516 -1.684 0.032\ 1 1 1 0 112.717 109.608 0.851 3.109 0.176\ 1 1 1 0 100.776 109.608 0.851 -8.832 1.545\ 1 1 5 0 113.245 110.549 0.636 2.696 0.099\ 1 1 1 0 100.662 109.608 0.851 -8.946 1.587\ 1 1 5 0 113.193 110.549 0.636 2.644 0.096\ 1 1 5 0 115.014 110.549 0.636 4.465 0.269\ 1 1 1 0 102.802 109.608 0.851 -6.806 0.905\ 1 1 1 0 118.864 109.608 0.851 9.256 1.495\ 1 1 5 0 108.556 110.549 0.636 -1.993 0.056\ 1 1 1 0 106.669 109.608 0.851 -2.939 0.164\ 1 1 5 0 110.071 110.549 0.636 -0.478 0.003\ 1 1 5 0 109.503 110.549 0.636 -1.046 0.015\ 1 1 1 0 102.802 109.608 0.851 -6.806 0.905\ 1 1 1 0 106.669 109.608 0.851 -2.939 0.164\ 1 1 5 0 110.071 110.549 0.636 -0.478 0.003\ 1 1 1 0 118.864 109.608 0.851 9.256 1.495\ 1 1 5 0 108.556 110.549 0.636 -1.993 0.056\ 1 1 5 0 109.503 110.549 0.636 -1.046 0.015\ 1 1 1 0 103.038 109.608 0.851 -6.570 0.842\ 1 1 5 0 109.592 110.549 0.636 -0.957 0.013\ 1 1 5 0 113.005 110.549 0.636 2.456 0.083\ 1 1 5 0 110.308 110.549 0.636 -0.241 0.001\ 1 1 5 0 113.721 110.549 0.636 3.172 0.137\ 5 1 5 0 107.152 108.836 0.516 -1.684 0.032\ 1 1 1 0 112.717 109.608 0.851 3.109 0.176\ 1 1 1 0 100.662 109.608 0.851 -8.946 1.586\ 1 1 5 0 113.193 110.549 0.636 2.644 0.096\ 1 1 1 0 100.776 109.608 0.851 -8.832 1.545\ 1 1 5 0 113.245 110.549 0.636 2.696 0.099\ 1 1 5 0 115.014 110.549 0.636 4.465 0.269\ 1 1 1 0 93.158 109.608 0.851 -16.450 5.630\ 1 1 5 0 113.359 110.549 0.636 2.810 0.108\ 1 1 5 0 113.442 110.549 0.636 2.893 0.114\ 1 1 5 0 113.359 110.549 0.636 2.810 0.108\ 1 1 5 0 113.442 110.549 0.636 2.893 0.114\ 5 1 5 0 109.408 108.836 0.516 0.572 0.004\ 1 1 1 0 106.164 109.608 0.851 -3.444 0.227\ 1 1 5 0 108.915 110.549 0.636 -1.634 0.038\ 1 1 5 0 113.308 110.549 0.636 2.759 0.104\ 1 1 5 0 108.588 110.549 0.636 -1.961 0.054\ 1 1 5 0 112.646 110.549 0.636 2.097 0.060\ 5 1 5 0 107.110 108.836 0.516 -1.726 0.034\ 1 1 1 0 105.010 109.608 0.851 -4.598 0.407\ 1 1 5 0 110.890 110.549 0.636 0.341 0.002\ 1 1 5 0 111.665 110.549 0.636 1.116 0.017\ 1 1 5 0 110.890 110.549 0.636 0.341 0.002\ 1 1 5 0 111.665 110.549 0.636 1.116 0.017\ 5 1 5 0 106.802 108.836 0.516 -2.034 0.047\ 1 1 1 0 106.164 109.608 0.851 -3.444 0.227\ 1 1 5 0 108.915 110.549 0.636 -1.634 0.038\ 1 1 5 0 113.308 110.549 0.636 2.759 0.104\ 1 1 5 0 108.588 110.549 0.636 -1.961 0.054\ 1 1 5 0 112.646 110.549 0.636 2.097 0.060\ 5 1 5 0 107.110 108.836 0.516 -1.726 0.034\ TOTAL ANGLE BENDING ENERGY = 22.64377 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 0 103.038 -6.570 0.206 0.206 -0.193\ 1 1 5 0 110.308 -0.241 0.227 0.070 -0.004\ 1 1 5 0 113.721 3.172 0.227 0.070 0.053\ 1 1 5 0 109.592 -0.957 0.227 0.070 -0.016\ 1 1 5 0 113.005 2.456 0.227 0.070 0.038\ 5 1 5 0 107.152 -1.684 0.115 0.115 -0.001\ 1 1 1 0 112.717 3.109 0.206 0.206 0.109\ 1 1 1 0 100.776 -8.832 0.206 0.206 -0.255\ 1 1 5 0 113.245 2.696 0.227 0.070 0.045\ 1 1 1 0 100.662 -8.946 0.206 0.206 -0.302\ 1 1 5 0 113.193 2.644 0.227 0.070 0.058\ 1 1 5 0 115.014 4.465 0.227 0.070 0.067\ 1 1 1 0 102.802 -6.806 0.206 0.206 -0.262\ 1 1 1 0 118.864 9.256 0.206 0.206 0.263\ 1 1 5 0 108.556 -1.993 0.227 0.070 -0.046\ 1 1 1 0 106.669 -2.939 0.206 0.206 -0.079\ 1 1 5 0 110.071 -0.478 0.227 0.070 -0.010\ 1 1 5 0 109.503 -1.046 0.227 0.070 -0.011\ 1 1 1 0 102.802 -6.806 0.206 0.206 -0.262\ 1 1 1 0 106.669 -2.939 0.206 0.206 -0.079\ 1 1 5 0 110.071 -0.478 0.227 0.070 -0.010\ 1 1 1 0 118.864 9.256 0.206 0.206 0.263\ 1 1 5 0 108.556 -1.993 0.227 0.070 -0.046\ 1 1 5 0 109.503 -1.046 0.227 0.070 -0.011\ 1 1 1 0 103.038 -6.570 0.206 0.206 -0.193\ 1 1 5 0 109.592 -0.957 0.227 0.070 -0.016\ 1 1 5 0 113.005 2.456 0.227 0.070 0.038\ 1 1 5 0 110.308 -0.241 0.227 0.070 -0.004\ 1 1 5 0 113.721 3.172 0.227 0.070 0.053\ 5 1 5 0 107.152 -1.684 0.115 0.115 -0.001\ 1 1 1 0 112.717 3.109 0.206 0.206 0.109\ 1 1 1 0 100.662 -8.946 0.206 0.206 -0.302\ 1 1 5 0 113.193 2.644 0.227 0.070 0.058\ 1 1 1 0 100.776 -8.832 0.206 0.206 -0.255\ 1 1 5 0 113.245 2.696 0.227 0.070 0.045\ 1 1 5 0 115.014 4.465 0.227 0.070 0.067\ 1 1 1 0 93.158 -16.450 0.206 0.206 -0.452\ 1 1 5 0 113.359 2.810 0.227 0.070 0.044\ 1 1 5 0 113.442 2.893 0.227 0.070 0.045\ 1 1 5 0 113.359 2.810 0.227 0.070 0.044\ 1 1 5 0 113.442 2.893 0.227 0.070 0.045\ 5 1 5 0 109.408 0.572 0.115 0.115 0.001\ 1 1 1 0 106.164 -3.444 0.206 0.206 -0.057\ 1 1 5 0 108.915 -1.634 0.227 0.070 -0.016\ 1 1 5 0 113.308 2.759 0.227 0.070 0.026\ 1 1 5 0 108.588 -1.961 0.227 0.070 -0.019\ 1 1 5 0 112.646 2.097 0.227 0.070 0.019\ 5 1 5 0 107.110 -1.726 0.115 0.115 -0.003\ 1 1 1 0 105.010 -4.598 0.206 0.206 -0.076\ 1 1 5 0 110.890 0.341 0.227 0.070 0.003\ 1 1 5 0 111.665 1.116 0.227 0.070 0.010\ 1 1 5 0 110.890 0.341 0.227 0.070 0.003\ 1 1 5 0 111.665 1.116 0.227 0.070 0.010\ 5 1 5 0 106.802 -2.034 0.115 0.115 -0.001\ 1 1 1 0 106.164 -3.444 0.206 0.206 -0.057\ 1 1 5 0 108.915 -1.634 0.227 0.070 -0.016\ 1 1 5 0 113.308 2.759 0.227 0.070 0.026\ 1 1 5 0 108.588 -1.961 0.227 0.070 -0.019\ 1 1 5 0 112.646 2.097 0.227 0.070 0.019\ 5 1 5 0 107.110 -1.726 0.115 0.115 -0.003\ TOTAL STRETCH BENDING ENERGY = -1.51555 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 -69.908 0.103 0.681 0.332 0.692\ 1 1 1 5 0 173.174 0.639 -0.630 0.264 0.002\ 1 1 1 5 0 52.770 0.639 -0.630 0.264 0.123\ 1 1 1 1 5 36.582 0.144 -0.547 1.126 0.308\ 1 1 1 5 0 -80.336 0.639 -0.630 0.264 -0.171\ 1 1 1 5 0 159.261 0.639 -0.630 0.264 0.012\ 5 1 1 1 0 159.964 0.639 -0.630 0.264 0.012\ 5 1 1 5 0 43.046 0.284 -1.386 0.314 -0.342\ 5 1 1 5 0 -77.358 0.284 -1.386 0.314 -1.086\ 1 1 1 1 5 0.000 0.144 -0.547 1.126 1.270\ 1 1 1 5 0 117.424 0.639 -0.630 0.264 -0.061\ 1 1 1 5 0 -123.156 0.639 -0.630 0.264 -0.035\ 5 1 1 1 0 -117.424 0.639 -0.630 0.264 -0.061\ 5 1 1 5 0 0.000 0.284 -1.386 0.314 0.598\ 5 1 1 5 0 119.420 0.284 -1.386 0.314 -0.665\ 5 1 1 1 0 123.157 0.639 -0.630 0.264 -0.035\ 5 1 1 5 0 -119.419 0.284 -1.386 0.314 -0.665\ 5 1 1 5 0 0.000 0.284 -1.386 0.314 0.598\ 1 1 1 1 0 69.761 0.103 0.681 0.332 0.690\ 1 1 1 1 0 -47.700 0.103 0.681 0.332 0.492\ 1 1 1 5 0 -173.655 0.639 -0.630 0.264 0.001\ 1 1 1 1 5 -36.803 0.144 -0.547 1.126 0.300\ 1 1 1 1 0 -154.264 0.103 0.681 0.332 0.263\ 1 1 1 5 0 79.781 0.639 -0.630 0.264 -0.169\ 5 1 1 1 0 -160.085 0.639 -0.630 0.264 0.012\ 5 1 1 1 0 82.454 0.639 -0.630 0.264 -0.176\ 5 1 1 5 0 -43.501 0.284 -1.386 0.314 -0.357\ 1 1 1 1 5 -57.640 0.144 -0.547 1.126 -0.275\ 1 1 1 1 5 58.199 0.144 -0.547 1.126 -0.283\ 1 1 1 5 0 -179.791 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 59.513 0.639 -0.630 0.264 0.014\ 5 1 1 1 0 175.352 0.639 -0.630 0.264 0.001\ 5 1 1 5 0 -62.637 0.284 -1.386 0.314 -0.884\ 5 1 1 1 0 -174.910 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 -59.071 0.639 -0.630 0.264 0.020\ 5 1 1 5 0 62.940 0.284 -1.386 0.314 -0.891\ 1 1 1 1 5 0.000 0.144 -0.547 1.126 1.270\ 1 1 1 1 0 -125.788 0.103 0.681 0.332 0.794\ 1 1 1 5 0 115.498 0.639 -0.630 0.264 -0.071\ 1 1 1 1 0 125.789 0.103 0.681 0.332 0.794\ 1 1 1 1 5 0.000 0.144 -0.547 1.126 1.270\ 1 1 1 5 0 -118.714 0.639 -0.630 0.264 -0.055\ 5 1 1 1 0 -115.497 0.639 -0.630 0.264 -0.071\ 5 1 1 1 0 118.714 0.639 -0.630 0.264 -0.055\ 5 1 1 5 0 0.000 0.284 -1.386 0.314 0.598\ 1 1 1 1 0 97.053 0.103 0.681 0.332 0.942\ 1 1 1 5 0 -146.194 0.639 -0.630 0.264 0.017\ 1 1 1 5 0 -27.098 0.639 -0.630 0.264 0.625\ 1 1 1 1 5 -18.362 0.144 -0.547 1.126 0.971\ 1 1 1 5 0 98.391 0.639 -0.630 0.264 -0.156\ 1 1 1 5 0 -142.513 0.639 -0.630 0.264 0.015\ 5 1 1 1 0 -137.446 0.639 -0.630 0.264 0.009\ 5 1 1 5 0 -20.693 0.284 -1.386 0.314 0.332\ 5 1 1 5 0 98.403 0.284 -1.386 0.314 -1.011\ 1 1 1 1 0 -69.761 0.103 0.681 0.332 0.690\ 1 1 1 1 5 36.803 0.144 -0.547 1.126 0.300\ 1 1 1 5 0 160.085 0.639 -0.630 0.264 0.012\ 1 1 1 1 0 47.700 0.103 0.681 0.332 0.492\ 1 1 1 1 0 154.263 0.103 0.681 0.332 0.263\ 1 1 1 5 0 -82.455 0.639 -0.630 0.264 -0.176\ 5 1 1 1 0 173.655 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 -79.781 0.639 -0.630 0.264 -0.169\ 5 1 1 5 0 43.501 0.284 -1.386 0.314 -0.357\ 1 1 1 1 5 18.361 0.144 -0.547 1.126 0.971\ 1 1 1 1 0 -97.054 0.103 0.681 0.332 0.942\ 1 1 1 5 0 137.445 0.639 -0.630 0.264 0.009\ 5 1 1 1 0 -98.392 0.639 -0.630 0.264 -0.156\ 5 1 1 1 0 146.193 0.639 -0.630 0.264 0.017\ 5 1 1 5 0 20.692 0.284 -1.386 0.314 0.332\ 5 1 1 1 0 142.512 0.639 -0.630 0.264 0.015\ 5 1 1 1 0 27.097 0.639 -0.630 0.264 0.625\ 5 1 1 5 0 -98.404 0.284 -1.386 0.314 -1.011\ 1 1 1 1 0 69.908 0.103 0.681 0.332 0.692\ 1 1 1 5 0 -173.174 0.639 -0.630 0.264 0.002\ 1 1 1 5 0 -52.770 0.639 -0.630 0.264 0.123\ 1 1 1 1 5 -36.582 0.144 -0.547 1.126 0.308\ 1 1 1 5 0 80.335 0.639 -0.630 0.264 -0.171\ 1 1 1 5 0 -159.261 0.639 -0.630 0.264 0.012\ 5 1 1 1 0 -159.964 0.639 -0.630 0.264 0.012\ 5 1 1 5 0 -43.046 0.284 -1.386 0.314 -0.342\ 5 1 1 5 0 77.358 0.284 -1.386 0.314 -1.086\ 1 1 1 1 5 -58.199 0.144 -0.547 1.126 -0.283\ 1 1 1 1 5 57.641 0.144 -0.547 1.126 -0.275\ 1 1 1 5 0 179.791 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 -175.352 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 -59.513 0.639 -0.630 0.264 0.014\ 5 1 1 5 0 62.637 0.284 -1.386 0.314 -0.884\ 5 1 1 1 0 59.071 0.639 -0.630 0.264 0.020\ 5 1 1 1 0 174.910 0.639 -0.630 0.264 0.001\ 5 1 1 5 0 -62.939 0.284 -1.386 0.314 -0.891\ 1 1 1 1 5 29.720 0.144 -0.547 1.126 0.571\ 1 1 1 5 0 -90.113 0.639 -0.630 0.264 -0.178\ 1 1 1 5 0 150.905 0.639 -0.630 0.264 0.017\ 5 1 1 1 0 -87.252 0.639 -0.630 0.264 -0.181\ 5 1 1 5 0 152.915 0.284 -1.386 0.314 -0.139\ 5 1 1 5 0 33.933 0.284 -1.386 0.314 -0.047\ 5 1 1 1 0 154.282 0.639 -0.630 0.264 0.016\ 5 1 1 5 0 34.448 0.284 -1.386 0.314 -0.064\ 5 1 1 5 0 -84.533 0.284 -1.386 0.314 -1.105\ 1 1 1 1 5 -29.720 0.144 -0.547 1.126 0.571\ 1 1 1 5 0 87.252 0.639 -0.630 0.264 -0.181\ 1 1 1 5 0 -154.282 0.639 -0.630 0.264 0.016\ 5 1 1 1 0 90.114 0.639 -0.630 0.264 -0.178\ 5 1 1 5 0 -152.914 0.284 -1.386 0.314 -0.139\ 5 1 1 5 0 -34.448 0.284 -1.386 0.314 -0.064\ 5 1 1 1 0 -150.905 0.639 -0.630 0.264 0.017\ 5 1 1 5 0 -33.933 0.284 -1.386 0.314 -0.047\ 5 1 1 5 0 84.534 0.284 -1.386 0.314 -1.105\ TOTAL TORSIONAL ENERGY = 3.30169 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\ ----------------------------------------------------------\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.00000 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 1 1 2.994 3.938 0.068 0.880\ 1 1 3.085 3.938 0.068 0.568\ 1 1 3.330 3.938 0.068 0.122\ 1 1 3.637 3.938 0.068 -0.044\ 1 5 3.497 3.599 0.028 -0.027\ 1 5 3.969 3.599 0.028 -0.022\ 1 5 3.380 3.599 0.028 -0.023\ 1 5 2.616 3.599 0.028 0.648\ 1 5 3.378 3.599 0.028 -0.023\ 1 5 4.146 3.599 0.028 -0.018\ 1 5 2.998 3.599 0.028 0.075\ 1 5 2.880 3.599 0.028 0.166\ 1 5 4.366 3.599 0.028 -0.014\ 1 5 4.654 3.599 0.028 -0.009\ 1 5 3.928 3.599 0.028 -0.023\ 1 1 3.424 3.938 0.068 0.043\ 1 1 3.519 3.938 0.068 -0.007\ 1 5 3.130 3.599 0.028 0.018\ 1 5 3.270 3.599 0.028 -0.012\ 1 5 3.485 3.599 0.028 -0.027\ 1 5 2.780 3.599 0.028 0.290\ 1 5 3.130 3.599 0.028 0.018\ 1 5 3.199 3.599 0.028 0.000\ 1 5 3.463 3.599 0.028 -0.026\ 1 5 4.464 3.599 0.028 -0.012\ 1 5 4.317 3.599 0.028 -0.014\ 1 5 4.133 3.599 0.028 -0.018\ 1 1 2.994 3.938 0.068 0.880\ 1 5 3.390 3.599 0.028 -0.023\ 1 5 3.384 3.599 0.028 -0.023\ 1 5 2.616 3.599 0.028 0.648\ 1 5 3.980 3.599 0.028 -0.021\ 1 5 3.409 3.599 0.028 -0.024\ 1 5 3.512 3.599 0.028 -0.028\ 1 5 2.817 3.599 0.028 0.239\ 1 5 2.943 3.599 0.028 0.111\ 1 5 3.364 3.599 0.028 -0.022\ 1 5 3.018 3.599 0.028 0.064\ 1 5 3.364 3.599 0.028 -0.021\ 1 5 3.390 3.599 0.028 -0.023\ 1 5 3.384 3.599 0.028 -0.023\ 1 5 2.616 3.599 0.028 0.648\ 1 5 3.018 3.599 0.028 0.064\ 1 5 3.364 3.599 0.028 -0.021\ 1 5 3.512 3.599 0.028 -0.028\ 1 5 2.817 3.599 0.028 0.239\ 1 5 3.980 3.599 0.028 -0.021\ 1 5 3.409 3.599 0.028 -0.024\ 1 5 2.943 3.599 0.028 0.111\ 1 5 3.364 3.599 0.028 -0.022\ 1 1 3.637 3.938 0.068 -0.044\ 1 1 3.330 3.938 0.068 0.122\ 1 1 3.085 3.938 0.068 0.568\ 1 5 3.380 3.599 0.028 -0.023\ 1 5 3.969 3.599 0.028 -0.022\ 1 5 3.497 3.599 0.028 -0.027\ 1 5 2.616 3.599 0.028 0.648\ 1 5 3.378 3.599 0.028 -0.023\ 1 5 4.654 3.599 0.028 -0.009\ 1 5 3.928 3.599 0.028 -0.023\ 1 5 2.880 3.599 0.028 0.166\ 1 5 4.366 3.599 0.028 -0.014\ 1 5 4.146 3.599 0.028 -0.018\ 1 5 2.998 3.599 0.028 0.075\ 1 1 3.519 3.938 0.068 -0.007\ 1 1 3.425 3.938 0.068 0.043\ 1 5 3.270 3.599 0.028 -0.012\ 1 5 3.130 3.599 0.028 0.018\ 1 5 4.317 3.599 0.028 -0.014\ 1 5 4.133 3.599 0.028 -0.018\ 1 5 3.130 3.599 0.028 0.018\ 1 5 3.199 3.599 0.028 0.000\ 1 5 3.463 3.599 0.028 -0.026\ 1 5 4.464 3.599 0.028 -0.012\ 1 5 3.485 3.599 0.028 -0.027\ 1 5 2.780 3.599 0.028 0.290\ 1 1 3.777 3.938 0.068 -0.063\ 1 1 4.252 3.938 0.068 -0.057\ 1 1 3.777 3.938 0.068 -0.063\ 1 5 2.748 3.599 0.028 0.343\ 1 5 2.748 3.599 0.028 0.342\ 1 5 4.519 3.599 0.028 -0.011\ 1 5 4.181 3.599 0.028 -0.017\ 1 5 2.770 3.599 0.028 0.307\ 1 5 3.349 3.599 0.028 -0.020\ 1 5 2.770 3.599 0.028 0.307\ 1 5 3.349 3.599 0.028 -0.020\ 1 5 4.333 3.599 0.028 -0.014\ 1 5 5.322 3.599 0.028 -0.004\ 1 5 4.519 3.599 0.028 -0.011\ 1 5 4.181 3.599 0.028 -0.017\ 1 5 3.130 3.599 0.028 0.018\ 1 5 3.194 3.599 0.028 0.001\ 1 5 4.483 3.599 0.028 -0.012\ 1 5 4.706 3.599 0.028 -0.009\ 1 5 4.137 3.599 0.028 -0.018\ 1 5 4.711 3.599 0.028 -0.009\ 1 5 3.653 3.599 0.028 -0.028\ 1 5 4.086 3.599 0.028 -0.019\ 1 5 2.751 3.599 0.028 0.338\ 1 5 2.872 3.599 0.028 0.174\ 1 5 3.367 3.599 0.028 -0.022\ 1 5 4.202 3.599 0.028 -0.017\ 1 5 3.287 3.599 0.028 -0.014\ 1 5 3.287 3.599 0.028 -0.014\ 1 5 4.202 3.599 0.028 -0.017\ 1 5 5.130 3.599 0.028 -0.005\ 1 5 4.764 3.599 0.028 -0.008\ 1 5 4.400 3.599 0.028 -0.013\ 1 5 2.910 3.599 0.028 0.138\ 1 5 4.400 3.599 0.028 -0.013\ 1 5 2.910 3.599 0.028 0.138\ 1 5 4.483 3.599 0.028 -0.012\ 1 5 3.194 3.599 0.028 0.001\ 1 5 3.130 3.599 0.028 0.018\ 1 5 4.706 3.599 0.028 -0.009\ 1 5 4.137 3.599 0.028 -0.018\ 1 5 2.872 3.599 0.028 0.174\ 1 5 3.367 3.599 0.028 -0.022\ 1 5 4.086 3.599 0.028 -0.019\ 1 5 2.751 3.599 0.028 0.338\ 1 5 4.711 3.599 0.028 -0.009\ 1 5 3.653 3.599 0.028 -0.028\ 5 5 2.447 2.970 0.022 0.073\ 5 5 3.972 2.970 0.022 -0.006\ 5 5 4.261 2.970 0.022 -0.004\ 5 5 2.643 2.970 0.022 -0.000\ 5 5 2.646 2.970 0.022 -0.001\ 5 5 3.825 2.970 0.022 -0.007\ 5 5 2.986 2.970 0.022 -0.022\ 5 5 3.969 2.970 0.022 -0.006\ 5 5 4.189 2.970 0.022 -0.004\ 5 5 2.465 2.970 0.022 0.063\ 5 5 2.714 2.970 0.022 -0.011\ 5 5 4.252 2.970 0.022 -0.004\ 5 5 5.161 2.970 0.022 -0.001\ 5 5 5.200 2.970 0.022 -0.001\ 5 5 5.175 2.970 0.022 -0.001\ 5 5 2.297 2.970 0.022 0.219\ 5 5 3.972 2.970 0.022 -0.006\ 5 5 3.769 2.970 0.022 -0.008\ 5 5 2.552 2.970 0.022 0.023\ 5 5 2.277 2.970 0.022 0.249\ 5 5 2.790 2.970 0.022 -0.017\ 5 5 4.882 2.970 0.022 -0.002\ 5 5 4.464 2.970 0.022 -0.003\ 5 5 4.314 2.970 0.022 -0.004\ 5 5 3.800 2.970 0.022 -0.008\ 5 5 3.950 2.970 0.022 -0.006\ 5 5 4.051 2.970 0.022 -0.005\ 5 5 3.446 2.970 0.022 -0.013\ 5 5 4.173 2.970 0.022 -0.004\ 5 5 2.447 2.970 0.022 0.073\ 5 5 3.769 2.970 0.022 -0.008\ 5 5 2.552 2.970 0.022 0.023\ 5 5 3.446 2.970 0.022 -0.013\ 5 5 4.173 2.970 0.022 -0.004\ 5 5 4.314 2.970 0.022 -0.004\ 5 5 3.800 2.970 0.022 -0.008\ 5 5 4.882 2.970 0.022 -0.002\ 5 5 4.464 2.970 0.022 -0.003\ 5 5 3.950 2.970 0.022 -0.006\ 5 5 4.051 2.970 0.022 -0.005\ 5 5 2.277 2.970 0.022 0.249\ 5 5 2.790 2.970 0.022 -0.017\ 5 5 2.643 2.970 0.022 -0.000\ 5 5 2.646 2.970 0.022 -0.001\ 5 5 5.200 2.970 0.022 -0.001\ 5 5 5.175 2.970 0.022 -0.001\ 5 5 2.465 2.970 0.022 0.063\ 5 5 2.714 2.970 0.022 -0.011\ 5 5 3.969 2.970 0.022 -0.006\ 5 5 4.189 2.970 0.022 -0.004\ 5 5 4.252 2.970 0.022 -0.004\ 5 5 5.161 2.970 0.022 -0.001\ 5 5 3.825 2.970 0.022 -0.007\ 5 5 2.986 2.970 0.022 -0.022\ 5 5 5.518 2.970 0.022 -0.001\ 5 5 4.960 2.970 0.022 -0.001\ 5 5 2.580 2.970 0.022 0.015\ 5 5 3.698 2.970 0.022 -0.009\ 5 5 2.580 2.970 0.022 0.015\ 5 5 3.698 2.970 0.022 -0.009\ 5 5 5.035 2.970 0.022 -0.001\ 5 5 6.221 2.970 0.022 -0.000\ 5 5 5.518 2.970 0.022 -0.001\ 5 5 4.960 2.970 0.022 -0.001\ 5 5 4.655 2.970 0.022 -0.002\ 5 5 4.657 2.970 0.022 -0.002\ 5 5 3.793 2.970 0.022 -0.008\ 5 5 4.284 2.970 0.022 -0.004\ 5 5 3.793 2.970 0.022 -0.008\ 5 5 4.284 2.970 0.022 -0.004\ 5 5 5.057 2.970 0.022 -0.001\ 5 5 5.768 2.970 0.022 -0.001\ 5 5 4.655 2.970 0.022 -0.002\ 5 5 4.657 2.970 0.022 -0.002\ 5 5 5.734 2.970 0.022 -0.001\ 5 5 4.649 2.970 0.022 -0.002\ 5 5 5.125 2.970 0.022 -0.001\ 5 5 3.828 2.970 0.022 -0.007\ 5 5 3.023 2.970 0.022 -0.021\ 5 5 2.356 2.970 0.022 0.148\ 5 5 2.912 2.970 0.022 -0.021\ 5 5 3.914 2.970 0.022 -0.006\ 5 5 4.923 2.970 0.022 -0.001\ 5 5 3.974 2.970 0.022 -0.006\ 5 5 3.836 2.970 0.022 -0.007\ 5 5 2.403 2.970 0.022 0.105\ 5 5 2.411 2.970 0.022 0.098\ 5 5 2.716 2.970 0.022 -0.011\ 5 5 3.914 2.970 0.022 -0.006\ 5 5 4.194 2.970 0.022 -0.004\ 5 5 2.271 2.970 0.022 0.258\ 5 5 2.920 2.970 0.022 -0.021\ 5 5 3.857 2.970 0.022 -0.007\ 5 5 5.409 2.970 0.022 -0.001\ 5 5 5.125 2.970 0.022 -0.001\ 5 5 3.836 2.970 0.022 -0.007\ 5 5 2.920 2.970 0.022 -0.021\ 5 5 2.389 2.970 0.022 0.116\ 5 5 2.280 2.970 0.022 0.244\ 5 5 3.809 2.970 0.022 -0.008\ 5 5 3.828 2.970 0.022 -0.007\ 5 5 2.403 2.970 0.022 0.105\ 5 5 3.857 2.970 0.022 -0.007\ 5 5 5.409 2.970 0.022 -0.001\ 5 5 5.734 2.970 0.022 -0.001\ 5 5 4.923 2.970 0.022 -0.001\ 5 5 2.280 2.970 0.022 0.244\ 5 5 3.809 2.970 0.022 -0.008\ 5 5 4.649 2.970 0.022 -0.002\ 5 5 3.974 2.970 0.022 -0.006\ 5 5 3.023 2.970 0.022 -0.021\ 5 5 2.411 2.970 0.022 0.098\ 5 5 2.356 2.970 0.022 0.148\ 5 5 2.716 2.970 0.022 -0.011\ TOTAL VAN DER WAALS ENERGY = 10.89720 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\ -----------------------------------------------------\ TOTAL ELECTROSTATIC ENERGY = 0.00000 kcal/mol\ \ TOTAL ENERGY = 38.01467 kcal/mol\ \ \ 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 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\ \ 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\ \ 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 0.138200\ 5 -0.288200\ 6 0.138200\ 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 0.150000\ 20 0.150000\ 21 0.150000\ 22 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 2 0 1.537 1.482 4.539 0.055 0.896\ 2 2 0 1.535 1.333 9.505 0.202 19.371\ 1 1 0 1.547 1.508 4.258 0.039 0.424\ 1 1 0 1.535 1.508 4.258 0.027 0.205\ 1 5 0 1.092 1.093 4.766 -0.001 0.000\ 1 1 0 1.544 1.508 4.258 0.036 0.364\ 1 1 0 1.524 1.508 4.258 0.016 0.078\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 1 0 1.547 1.508 4.258 0.039 0.424\ 2 1 0 1.524 1.482 4.539 0.042 0.536\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 2 0 1.537 1.482 4.539 0.055 0.896\ 1 1 0 1.535 1.508 4.258 0.027 0.205\ 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 1.524 1.482 4.539 0.042 0.527\ 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\ 2 2 0 1.524 1.333 9.505 0.191 17.529\ 2 5 0 1.032 1.083 5.170 -0.051 1.072\ 2 5 0 1.032 1.083 5.170 -0.051 1.072\ 2 5 0 1.032 1.083 5.170 -0.051 1.072\ 2 5 0 1.032 1.083 5.170 -0.051 1.072\ TOTAL BOND STRETCHING ENERGY = 45.76979 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 0 103.038 122.141 0.672 -19.103 6.095\ 1 2 5 0 128.481 120.108 0.446 8.373 0.645\ 2 2 5 0 128.481 121.004 0.535 7.477 0.621\ 2 1 1 0 112.717 109.445 0.736 3.272 0.169\ 2 1 1 0 100.776 109.445 0.736 -8.669 1.286\ 2 1 5 0 113.245 110.292 0.632 2.953 0.118\ 1 1 1 0 100.662 109.608 0.851 -8.946 1.587\ 1 1 5 0 113.193 110.549 0.636 2.644 0.096\ 1 1 5 0 115.014 110.549 0.636 4.465 0.269\ 1 1 1 0 102.802 109.608 0.851 -6.806 0.905\ 1 1 1 0 118.864 109.608 0.851 9.256 1.495\ 1 1 5 0 108.556 110.549 0.636 -1.993 0.056\ 1 1 1 0 106.669 109.608 0.851 -2.939 0.164\ 1 1 5 0 110.071 110.549 0.636 -0.478 0.003\ 1 1 5 0 109.503 110.549 0.636 -1.046 0.015\ 1 1 1 0 102.802 109.608 0.851 -6.806 0.905\ 1 1 2 0 106.669 109.445 0.736 -2.776 0.127\ 1 1 5 0 110.071 110.549 0.636 -0.478 0.003\ 1 1 2 0 118.864 109.445 0.736 9.419 1.337\ 1 1 5 0 108.556 110.549 0.636 -1.993 0.056\ 2 1 5 0 109.503 110.292 0.632 -0.789 0.009\ 2 2 1 0 103.038 122.141 0.672 -19.103 6.095\ 2 2 5 0 128.481 121.004 0.535 7.477 0.621\ 1 2 5 0 128.481 120.108 0.446 8.373 0.645\ 1 1 2 0 112.717 109.445 0.736 3.272 0.169\ 1 1 1 0 100.662 109.608 0.851 -8.946 1.586\ 1 1 5 0 113.193 110.549 0.636 2.644 0.096\ 2 1 1 0 100.776 109.445 0.736 -8.669 1.286\ 2 1 5 0 113.245 110.292 0.632 2.953 0.118\ 1 1 5 0 115.014 110.549 0.636 4.465 0.269\ 1 1 1 0 93.158 109.608 0.851 -16.450 5.630\ 1 1 5 0 113.359 110.549 0.636 2.810 0.108\ 1 1 5 0 113.442 110.549 0.636 2.893 0.114\ 1 1 5 0 113.359 110.549 0.636 2.810 0.108\ 1 1 5 0 113.442 110.549 0.636 2.893 0.114\ 5 1 5 0 109.408 108.836 0.516 0.572 0.004\ 1 1 2 0 106.164 109.445 0.736 -3.281 0.178\ 1 1 5 0 108.915 110.549 0.636 -1.634 0.038\ 1 1 5 0 113.308 110.549 0.636 2.759 0.104\ 2 1 5 0 108.588 110.292 0.632 -1.704 0.041\ 2 1 5 0 112.646 110.292 0.632 2.354 0.076\ 5 1 5 0 107.110 108.836 0.516 -1.726 0.034\ 1 2 2 0 105.010 122.141 0.672 -17.131 4.842\ 1 2 5 0 127.495 120.108 0.446 7.387 0.506\ 2 2 5 0 127.495 121.004 0.535 6.491 0.472\ 1 2 2 0 106.164 122.141 0.672 -15.977 4.181\ 1 2 5 0 126.918 120.108 0.446 6.810 0.432\ 2 2 5 0 126.918 121.004 0.535 5.914 0.393\ TOTAL ANGLE BENDING ENERGY = 44.22061 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 0 103.038 -19.103 0.203 0.207 -2.550\ 1 2 5 0 128.481 8.373 0.215 0.128 0.113\ 2 2 5 0 128.481 7.477 0.207 0.157 0.637\ 2 1 1 0 112.717 3.272 0.197 0.136 0.133\ 2 1 1 0 100.776 -8.669 0.197 0.136 -0.316\ 2 1 5 0 113.245 2.953 0.234 0.088 0.096\ 1 1 1 0 100.662 -8.946 0.206 0.206 -0.302\ 1 1 5 0 113.193 2.644 0.227 0.070 0.058\ 1 1 5 0 115.014 4.465 0.227 0.070 0.067\ 1 1 1 0 102.802 -6.806 0.206 0.206 -0.262\ 1 1 1 0 118.864 9.256 0.206 0.206 0.263\ 1 1 5 0 108.556 -1.993 0.227 0.070 -0.046\ 1 1 1 0 106.669 -2.939 0.206 0.206 -0.079\ 1 1 5 0 110.071 -0.478 0.227 0.070 -0.010\ 1 1 5 0 109.503 -1.046 0.227 0.070 -0.011\ 1 1 1 0 102.802 -6.806 0.206 0.206 -0.262\ 1 1 2 0 106.669 -2.776 0.136 0.197 -0.092\ 1 1 5 0 110.071 -0.478 0.227 0.070 -0.010\ 1 1 2 0 118.864 9.419 0.136 0.197 0.321\ 1 1 5 0 108.556 -1.993 0.227 0.070 -0.046\ 2 1 5 0 109.503 -0.789 0.234 0.088 -0.020\ 2 2 1 0 103.038 -19.103 0.207 0.203 -2.550\ 2 2 5 0 128.481 7.477 0.207 0.157 0.637\ 1 2 5 0 128.481 8.373 0.215 0.128 0.113\ 1 1 2 0 112.717 3.272 0.136 0.197 0.133\ 1 1 1 0 100.662 -8.946 0.206 0.206 -0.302\ 1 1 5 0 113.193 2.644 0.227 0.070 0.058\ 2 1 1 0 100.776 -8.669 0.197 0.136 -0.316\ 2 1 5 0 113.245 2.953 0.234 0.088 0.096\ 1 1 5 0 115.014 4.465 0.227 0.070 0.067\ 1 1 1 0 93.158 -16.450 0.206 0.206 -0.452\ 1 1 5 0 113.359 2.810 0.227 0.070 0.044\ 1 1 5 0 113.442 2.893 0.227 0.070 0.045\ 1 1 5 0 113.359 2.810 0.227 0.070 0.044\ 1 1 5 0 113.442 2.893 0.227 0.070 0.045\ 5 1 5 0 109.408 0.572 0.115 0.115 0.001\ 1 1 2 0 106.164 -3.281 0.136 0.197 -0.086\ 1 1 5 0 108.915 -1.634 0.227 0.070 -0.016\ 1 1 5 0 113.308 2.759 0.227 0.070 0.026\ 2 1 5 0 108.588 -1.704 0.234 0.088 -0.044\ 2 1 5 0 112.646 2.354 0.234 0.088 0.058\ 5 1 5 0 107.110 -1.726 0.115 0.115 -0.003\ 1 2 2 0 105.010 -17.131 0.203 0.207 -2.066\ 1 2 5 0 127.495 7.387 0.215 0.128 0.046\ 2 2 5 0 127.495 6.491 0.207 0.157 0.514\ 1 2 2 0 106.164 -15.977 0.203 0.207 -1.930\ 1 2 5 0 126.918 6.810 0.215 0.128 0.044\ 2 2 5 0 126.918 5.914 0.207 0.157 0.468\ TOTAL STRETCH BENDING ENERGY = -7.64570 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 -69.908 -0.494 0.274 -0.630 -0.132\ 1 1 2 5 0 110.092 0.075 0.000 0.358 0.359\ 1 1 2 2 5 36.582 0.000 0.000 -0.650 -0.215\ 1 1 2 5 0 -143.418 0.075 0.000 0.358 0.247\ 5 1 2 2 0 159.964 0.501 -0.410 -0.535 -0.167\ 5 1 2 5 0 -20.036 -0.523 -0.228 0.208 -0.378\ 1 2 2 1 5 0.000 0.000 12.000 0.000 0.000\ 1 2 2 5 0 -180.000 0.000 12.000 0.000 0.000\ 5 2 2 1 0 -180.000 0.000 12.000 0.000 0.000\ 5 2 2 5 0 0.000 0.000 12.000 0.000 0.000\ 2 1 1 1 0 69.761 -0.295 0.438 0.584 0.224\ 2 1 1 1 0 -47.700 -0.295 0.438 0.584 0.051\ 2 1 1 5 0 -173.655 0.321 -0.411 0.144 -0.000\ 1 1 1 1 5 -36.803 0.144 -0.547 1.126 0.300\ 1 1 1 1 0 -154.264 0.103 0.681 0.332 0.263\ 1 1 1 5 0 79.781 0.639 -0.630 0.264 -0.169\ 5 1 1 1 0 -160.085 0.639 -0.630 0.264 0.012\ 5 1 1 1 0 82.454 0.639 -0.630 0.264 -0.176\ 5 1 1 5 0 -43.501 0.284 -1.386 0.314 -0.357\ 1 1 1 2 5 -57.640 0.200 -0.800 1.500 -0.412\ 1 1 1 1 5 58.199 0.144 -0.547 1.126 -0.283\ 1 1 1 5 0 -179.791 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 59.513 0.321 -0.411 0.144 -0.063\ 5 1 1 1 0 175.352 0.639 -0.630 0.264 0.001\ 5 1 1 5 0 -62.637 0.284 -1.386 0.314 -0.884\ 5 1 1 2 0 -174.910 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -59.071 0.639 -0.630 0.264 0.020\ 5 1 1 5 0 62.940 0.284 -1.386 0.314 -0.891\ 1 1 1 1 5 0.000 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -125.788 -0.295 0.438 0.584 0.798\ 1 1 1 5 0 115.498 0.639 -0.630 0.264 -0.071\ 1 1 1 1 0 125.789 0.103 0.681 0.332 0.794\ 1 1 1 2 5 0.000 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -118.714 0.639 -0.630 0.264 -0.055\ 5 1 1 1 0 -115.497 0.639 -0.630 0.264 -0.071\ 5 1 1 2 0 118.714 0.321 -0.411 0.144 -0.089\ 5 1 1 5 0 0.000 0.284 -1.386 0.314 0.598\ 1 1 1 2 0 97.053 -0.295 0.438 0.584 0.699\ 1 1 1 5 0 -146.194 0.639 -0.630 0.264 0.017\ 1 1 1 5 0 -27.098 0.639 -0.630 0.264 0.625\ 1 1 1 2 5 -18.362 0.200 -0.800 1.500 1.295\ 1 1 1 5 0 98.391 0.639 -0.630 0.264 -0.156\ 1 1 1 5 0 -142.513 0.639 -0.630 0.264 0.015\ 5 1 1 2 0 -137.446 0.321 -0.411 0.144 -0.030\ 5 1 1 5 0 -20.693 0.284 -1.386 0.314 0.332\ 5 1 1 5 0 98.403 0.284 -1.386 0.314 -1.011\ 1 1 1 2 0 -69.761 -0.295 0.438 0.584 0.224\ 1 1 1 1 5 36.803 0.144 -0.547 1.126 0.300\ 1 1 1 5 0 160.085 0.639 -0.630 0.264 0.012\ 2 1 1 2 0 47.700 0.000 0.000 0.300 0.030\ 2 1 1 1 0 154.263 -0.295 0.438 0.584 0.295\ 2 1 1 5 0 -82.455 0.321 -0.411 0.144 -0.178\ 5 1 1 2 0 173.655 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -79.781 0.639 -0.630 0.264 -0.169\ 5 1 1 5 0 43.501 0.284 -1.386 0.314 -0.357\ 2 2 1 1 5 18.361 0.000 0.000 -0.650 -0.511\ 2 2 1 1 0 -97.054 -0.494 0.274 -0.630 -0.376\ 2 2 1 5 0 137.445 0.501 -0.410 -0.535 -0.553\ 5 2 1 1 0 -161.639 0.075 0.000 0.358 0.078\ 5 2 1 1 0 82.946 0.075 0.000 0.358 0.156\ 5 2 1 5 0 -42.555 -0.523 -0.228 0.208 -0.518\ 1 1 2 2 0 69.908 -0.494 0.274 -0.630 -0.132\ 1 1 2 5 0 -110.092 0.075 0.000 0.358 0.359\ 1 1 2 2 5 -36.582 0.000 0.000 -0.650 -0.215\ 1 1 2 5 0 143.418 0.075 0.000 0.358 0.247\ 5 1 2 2 0 -159.964 0.501 -0.410 -0.535 -0.167\ 5 1 2 5 0 20.036 -0.523 -0.228 0.208 -0.378\ 1 1 1 1 5 -58.199 0.144 -0.547 1.126 -0.283\ 1 1 1 2 5 57.641 0.200 -0.800 1.500 -0.412\ 1 1 1 5 0 179.791 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 -175.352 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 -59.513 0.321 -0.411 0.144 -0.063\ 5 1 1 5 0 62.637 0.284 -1.386 0.314 -0.884\ 5 1 1 1 0 59.071 0.639 -0.630 0.264 0.020\ 5 1 1 2 0 174.910 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -62.939 0.284 -1.386 0.314 -0.891\ 1 1 2 2 5 29.720 0.000 0.000 -0.650 -0.330\ 1 1 2 5 0 -150.280 0.075 0.000 0.358 0.181\ 5 1 2 2 0 -87.252 0.501 -0.410 -0.535 -0.376\ 5 1 2 5 0 92.748 -0.523 -0.228 0.208 -0.358\ 5 1 2 2 0 154.282 0.501 -0.410 -0.535 -0.260\ 5 1 2 5 0 -25.718 -0.523 -0.228 0.208 -0.413\ 1 2 2 1 5 -29.720 0.000 12.000 0.000 2.949\ 1 2 2 5 0 150.280 0.000 12.000 0.000 2.949\ 5 2 2 1 0 150.280 0.000 12.000 0.000 2.949\ 5 2 2 5 0 -29.720 0.000 12.000 0.000 2.949\ TOTAL TORSIONAL ENERGY = 9.89084 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 0.000 0.013 0.000\ 5 2 2 1 0 -0.000 0.013 0.000\ 1 2 5 2 0 -0.000 0.013 0.000\ 2 2 1 5 0 -0.000 0.013 0.000\ 5 2 1 2 0 0.000 0.013 0.000\ 2 2 5 1 0 0.000 0.013 0.000\ 1 2 2 5 0 0.000 0.013 0.000\ 5 2 2 1 0 -0.000 0.013 0.000\ 1 2 5 2 0 -0.000 0.013 0.000\ 1 2 2 5 0 0.000 0.013 0.000\ 5 2 2 1 0 -0.000 0.013 0.000\ 1 2 5 2 0 0.000 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.00000 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ TOTAL VAN DER WAALS ENERGY = 0.00000 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\ -----------------------------------------------------\ TOTAL ELECTROSTATIC ENERGY = 0.00000 kcal/mol\ \ TOTAL ENERGY = 92.23555 kcal/mol\ \ \ 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 1.512 1.482 4.539 0.030 0.272\ 2 2 0 1.342 1.333 9.505 0.009 0.050\ 1 1 0 1.553 1.508 4.258 0.045 0.561\ 1 1 0 1.538 1.508 4.258 0.030 0.253\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.565 1.508 4.258 0.057 0.886\ 1 1 0 1.532 1.508 4.258 0.024 0.162\ 1 5 0 1.098 1.093 4.766 0.005 0.009\ 1 1 0 1.553 1.508 4.258 0.045 0.558\ 2 1 0 1.493 1.482 4.539 0.011 0.042\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 2 0 1.514 1.482 4.539 0.032 0.306\ 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 2 0 1.497 1.482 4.539 0.015 0.076\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 2 2 0 1.338 1.333 9.505 0.005 0.016\ 2 5 0 1.079 1.083 5.170 -0.004 0.006\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.082 1.083 5.170 -0.001 0.001\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ TOTAL BOND STRETCHING ENERGY = 3.46736 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 0 107.291 122.141 0.672 -14.850 3.586\ 1 2 5 0 125.945 120.108 0.446 5.837 0.320\ 2 2 5 0 126.644 121.004 0.535 5.640 0.358\ 2 1 1 0 110.835 109.445 0.736 1.390 0.031\ 2 1 1 0 98.169 109.445 0.736 -11.276 2.213\ 2 1 5 0 114.804 110.292 0.632 4.512 0.273\ 1 1 1 0 100.196 109.608 0.851 -9.412 1.761\ 1 1 5 0 115.740 110.549 0.636 5.191 0.362\ 1 1 5 0 114.874 110.549 0.636 4.325 0.253\ 1 1 1 0 102.447 109.608 0.851 -7.161 1.005\ 1 1 1 0 117.799 109.608 0.851 8.191 1.180\ 1 1 5 0 109.225 110.549 0.636 -1.324 0.025\ 1 1 1 0 106.832 109.608 0.851 -2.776 0.147\ 1 1 5 0 109.851 110.549 0.636 -0.698 0.007\ 1 1 5 0 110.229 110.549 0.636 -0.320 0.001\ 1 1 1 0 102.681 109.608 0.851 -6.927 0.938\ 1 1 2 0 103.924 109.445 0.736 -5.521 0.511\ 1 1 5 0 110.037 110.549 0.636 -0.512 0.004\ 1 1 2 0 118.588 109.445 0.736 9.143 1.262\ 1 1 5 0 110.537 110.549 0.636 -0.012 0.000\ 2 1 5 0 110.365 110.292 0.632 0.073 0.000\ 2 2 1 0 107.274 122.141 0.672 -14.867 3.595\ 2 2 5 0 126.783 121.004 0.535 5.779 0.376\ 1 2 5 0 125.809 120.108 0.446 5.701 0.305\ 1 1 2 0 110.626 109.445 0.736 1.181 0.022\ 1 1 1 0 100.161 109.608 0.851 -9.447 1.775\ 1 1 5 0 115.893 110.549 0.636 5.344 0.383\ 2 1 1 0 98.118 109.445 0.736 -11.327 2.234\ 2 1 5 0 114.809 110.292 0.632 4.517 0.274\ 1 1 5 0 114.973 110.549 0.636 4.424 0.264\ 1 1 1 0 93.557 109.608 0.851 -16.051 5.346\ 1 1 5 0 113.536 110.549 0.636 2.987 0.122\ 1 1 5 0 113.406 110.549 0.636 2.857 0.112\ 1 1 5 0 113.549 110.549 0.636 3.000 0.123\ 1 1 5 0 113.392 110.549 0.636 2.843 0.110\ 5 1 5 0 108.875 108.836 0.516 0.039 0.000\ 1 1 2 0 104.078 109.445 0.736 -5.367 0.482\ 1 1 5 0 110.512 110.549 0.636 -0.037 0.000\ 1 1 5 0 113.024 110.549 0.636 2.475 0.084\ 2 1 5 0 109.651 110.292 0.632 -0.641 0.006\ 2 1 5 0 111.530 110.292 0.632 1.238 0.021\ 5 1 5 0 108.012 108.836 0.516 -0.824 0.008\ 1 2 2 0 113.132 122.141 0.672 -9.009 1.271\ 1 2 5 0 122.728 120.108 0.446 2.620 0.066\ 2 2 5 0 124.134 121.004 0.535 3.130 0.112\ 1 2 2 0 112.028 122.141 0.672 -10.113 1.613\ 1 2 5 0 123.443 120.108 0.446 3.335 0.106\ 2 2 5 0 124.529 121.004 0.535 3.525 0.142\ TOTAL ANGLE BENDING ENERGY = 33.19110 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 0 107.291 -14.850 0.203 0.207 -0.292\ 1 2 5 0 125.945 5.837 0.215 0.128 0.087\ 2 2 5 0 126.644 5.640 0.207 0.157 0.017\ 2 1 1 0 110.835 1.390 0.197 0.136 0.042\ 2 1 1 0 98.169 -11.276 0.197 0.136 -0.280\ 2 1 5 0 114.804 4.512 0.234 0.088 0.077\ 1 1 1 0 100.196 -9.412 0.206 0.206 -0.362\ 1 1 5 0 115.740 5.191 0.227 0.070 0.130\ 1 1 5 0 114.874 4.325 0.227 0.070 0.071\ 1 1 1 0 102.447 -7.161 0.206 0.206 -0.377\ 1 1 1 0 117.799 8.191 0.206 0.206 0.289\ 1 1 5 0 109.225 -1.324 0.227 0.070 -0.035\ 1 1 1 0 106.832 -2.776 0.206 0.206 -0.115\ 1 1 5 0 109.851 -0.698 0.227 0.070 -0.023\ 1 1 5 0 110.229 -0.320 0.227 0.070 -0.005\ 1 1 1 0 102.681 -6.927 0.206 0.206 -0.364\ 1 1 2 0 103.924 -5.521 0.136 0.197 -0.139\ 1 1 5 0 110.037 -0.512 0.227 0.070 -0.017\ 1 1 2 0 118.588 9.143 0.136 0.197 0.191\ 1 1 5 0 110.537 -0.012 0.227 0.070 -0.000\ 2 1 5 0 110.365 0.073 0.234 0.088 0.001\ 2 2 1 0 107.274 -14.867 0.207 0.203 -0.306\ 2 2 5 0 126.783 5.779 0.207 0.157 0.017\ 1 2 5 0 125.809 5.701 0.215 0.128 0.090\ 1 1 2 0 110.626 1.181 0.136 0.197 0.036\ 1 1 1 0 100.161 -9.447 0.206 0.206 -0.359\ 1 1 5 0 115.893 5.344 0.227 0.070 0.134\ 2 1 1 0 98.118 -11.327 0.197 0.136 -0.289\ 2 1 5 0 114.809 4.517 0.234 0.088 0.082\ 1 1 5 0 114.973 4.424 0.227 0.070 0.071\ 1 1 1 0 93.557 -16.051 0.206 0.206 -0.486\ 1 1 5 0 113.536 2.987 0.227 0.070 0.053\ 1 1 5 0 113.406 2.857 0.227 0.070 0.050\ 1 1 5 0 113.549 3.000 0.227 0.070 0.052\ 1 1 5 0 113.392 2.843 0.227 0.070 0.048\ 5 1 5 0 108.875 0.039 0.115 0.115 0.000\ 1 1 2 0 104.078 -5.367 0.136 0.197 -0.084\ 1 1 5 0 110.512 -0.037 0.227 0.070 -0.001\ 1 1 5 0 113.024 2.475 0.227 0.070 0.034\ 2 1 5 0 109.651 -0.641 0.234 0.088 -0.006\ 2 1 5 0 111.530 1.238 0.234 0.088 0.011\ 5 1 5 0 108.012 -0.824 0.115 0.115 -0.001\ 1 2 2 0 113.132 -9.009 0.203 0.207 -0.094\ 1 2 5 0 122.728 2.620 0.215 0.128 0.021\ 2 2 5 0 124.134 3.130 0.207 0.157 0.007\ 1 2 2 0 112.028 -10.113 0.203 0.207 -0.085\ 1 2 5 0 123.443 3.335 0.215 0.128 0.019\ 2 2 5 0 124.529 3.525 0.207 0.157 0.007\ TOTAL STRETCH BENDING ENERGY = -2.08215 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 -68.884 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 107.338 0.075 0.000 0.358 0.346\ 1 1 2 2 5 35.356 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 -148.422 0.075 0.000 0.358 0.199\ 5 1 2 2 0 157.663 0.501 -0.410 -0.535 -0.203\ 5 1 2 5 0 -26.115 -0.523 -0.228 0.208 -0.415\ 1 2 2 1 5 0.004 0.000 12.000 0.000 0.000\ 1 2 2 5 0 -176.184 0.000 12.000 0.000 0.053\ 5 2 2 1 0 175.967 0.000 12.000 0.000 0.059\ 5 2 2 5 0 -0.220 0.000 12.000 0.000 0.000\ 2 1 1 1 0 65.721 -0.295 0.438 0.584 0.169\ 2 1 1 1 0 -51.125 -0.295 0.438 0.584 0.056\ 2 1 1 5 0 -177.840 0.321 -0.411 0.144 -0.000\ 1 1 1 1 5 -37.160 0.144 -0.547 1.126 0.287\ 1 1 1 1 0 -154.006 0.103 0.681 0.332 0.267\ 1 1 1 5 0 79.280 0.639 -0.630 0.264 -0.168\ 5 1 1 1 0 -161.296 0.639 -0.630 0.264 0.010\ 5 1 1 1 0 81.858 0.639 -0.630 0.264 -0.175\ 5 1 1 5 0 -44.857 0.284 -1.386 0.314 -0.400\ 1 1 1 2 5 -53.828 0.200 -0.800 1.500 -0.323\ 1 1 1 1 5 59.182 0.144 -0.547 1.126 -0.294\ 1 1 1 5 0 -176.084 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 63.798 0.321 -0.411 0.144 -0.098\ 5 1 1 1 0 176.809 0.639 -0.630 0.264 0.000\ 5 1 1 5 0 -58.458 0.284 -1.386 0.314 -0.790\ 5 1 1 2 0 -171.239 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -58.228 0.639 -0.630 0.264 0.033\ 5 1 1 5 0 66.505 0.284 -1.386 0.314 -0.958\ 1 1 1 1 5 0.189 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -123.944 -0.295 0.438 0.584 0.814\ 1 1 1 5 0 117.888 0.639 -0.630 0.264 -0.059\ 1 1 1 1 0 124.643 0.103 0.681 0.332 0.810\ 1 1 1 2 5 0.511 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -117.658 0.639 -0.630 0.264 -0.060\ 5 1 1 1 0 -115.799 0.639 -0.630 0.264 -0.069\ 5 1 1 2 0 120.068 0.321 -0.411 0.144 -0.084\ 5 1 1 5 0 1.900 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 114.357 -0.295 0.438 0.584 0.848\ 1 1 1 5 0 -127.998 0.639 -0.630 0.264 -0.016\ 1 1 1 5 0 -6.819 0.639 -0.630 0.264 0.884\ 1 1 1 2 5 -0.103 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 117.542 0.639 -0.630 0.264 -0.061\ 1 1 1 5 0 -121.279 0.639 -0.630 0.264 -0.043\ 5 1 1 2 0 -119.415 0.321 -0.411 0.144 -0.086\ 5 1 1 5 0 -1.770 0.284 -1.386 0.314 0.596\ 5 1 1 5 0 119.408 0.284 -1.386 0.314 -0.666\ 1 1 1 2 0 -65.896 -0.295 0.438 0.584 0.171\ 1 1 1 1 5 36.857 0.144 -0.547 1.126 0.298\ 1 1 1 5 0 161.176 0.639 -0.630 0.264 0.011\ 2 1 1 2 0 47.902 0.000 0.000 0.300 0.029\ 2 1 1 1 0 150.656 -0.295 0.438 0.584 0.368\ 2 1 1 5 0 -85.026 0.321 -0.411 0.144 -0.180\ 5 1 1 2 0 176.759 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -80.487 0.639 -0.630 0.264 -0.172\ 5 1 1 5 0 43.831 0.284 -1.386 0.314 -0.367\ 2 2 1 1 5 -0.800 0.000 0.000 -0.650 -0.650\ 2 2 1 1 0 -113.922 -0.494 0.274 -0.630 -0.532\ 2 2 1 5 0 117.142 0.501 -0.410 -0.535 -0.720\ 5 2 1 1 0 179.337 0.075 0.000 0.358 0.000\ 5 2 1 1 0 66.216 0.075 0.000 0.358 0.062\ 5 2 1 5 0 -62.721 -0.523 -0.228 0.208 -0.560\ 1 1 2 2 0 68.751 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -107.263 0.075 0.000 0.358 0.346\ 1 1 2 2 5 -35.378 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 148.609 0.075 0.000 0.358 0.198\ 5 1 2 2 0 -157.774 0.501 -0.410 -0.535 -0.202\ 5 1 2 5 0 26.212 -0.523 -0.228 0.208 -0.416\ 1 1 1 1 5 -58.985 0.144 -0.547 1.126 -0.292\ 1 1 1 2 5 53.787 0.200 -0.800 1.500 -0.322\ 1 1 1 5 0 176.063 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 -176.601 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.829 0.321 -0.411 0.144 -0.098\ 5 1 1 5 0 58.447 0.284 -1.386 0.314 -0.790\ 5 1 1 1 0 58.437 0.639 -0.630 0.264 0.030\ 5 1 1 2 0 171.209 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -66.515 0.284 -1.386 0.314 -0.958\ 1 1 2 2 5 -0.413 0.000 0.000 -0.650 -0.650\ 1 1 2 5 0 -179.595 0.075 0.000 0.358 0.000\ 5 1 2 2 0 -118.651 0.501 -0.410 -0.535 -0.720\ 5 1 2 5 0 62.166 -0.523 -0.228 0.208 -0.561\ 5 1 2 2 0 121.755 0.501 -0.410 -0.535 -0.712\ 5 1 2 5 0 -57.427 -0.523 -0.228 0.208 -0.563\ 1 2 2 1 5 0.794 0.000 12.000 0.000 0.002\ 1 2 2 5 0 -179.345 0.000 12.000 0.000 0.002\ 5 2 2 1 0 179.963 0.000 12.000 0.000 0.000\ 5 2 2 5 0 -0.177 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -2.94956 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 -3.058 0.013 0.003\ 5 2 2 1 0 3.640 0.013 0.004\ 1 2 5 2 0 3.607 0.013 0.004\ 2 2 1 5 0 -3.232 0.013 0.003\ 5 2 1 2 0 3.806 0.013 0.004\ 2 2 5 1 0 3.854 0.013 0.004\ 1 2 2 5 0 0.688 0.013 0.000\ 5 2 2 1 0 -0.764 0.013 0.000\ 1 2 5 2 0 -0.752 0.013 0.000\ 1 2 2 5 0 0.115 0.013 0.000\ 5 2 2 1 0 -0.129 0.013 0.000\ 1 2 5 2 0 -0.128 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.02196 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.907 4.075 0.067 1.909\ 2 1 3.049 4.075 0.067 1.070\ 2 2 3.549 4.193 0.068 0.120\ 2 2 3.483 4.193 0.068 0.193\ 2 5 3.466 3.793 0.025 -0.012\ 2 5 3.896 3.793 0.025 -0.024\ 2 5 3.254 3.793 0.025 0.028\ 2 5 2.593 3.793 0.025 1.116\ 2 5 3.319 3.793 0.025 0.011\ 2 5 4.056 3.793 0.025 -0.021\ 2 5 2.776 3.793 0.025 0.522\ 2 5 4.355 3.793 0.025 -0.016\ 2 5 4.252 3.793 0.025 -0.018\ 1 2 3.536 4.075 0.067 0.047\ 1 2 3.458 4.075 0.067 0.109\ 1 5 3.162 3.599 0.028 0.009\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 3.412 3.599 0.028 -0.024\ 1 5 2.712 3.599 0.028 0.411\ 1 5 3.355 3.599 0.028 -0.021\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 4.400 3.599 0.028 -0.013\ 1 2 2.911 4.075 0.067 1.879\ 1 5 3.429 3.599 0.028 -0.025\ 1 5 3.389 3.599 0.028 -0.023\ 1 5 2.604 3.599 0.028 0.683\ 1 5 3.876 3.599 0.028 -0.024\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.430 3.599 0.028 -0.025\ 1 5 3.456 3.599 0.028 -0.026\ 1 5 3.425 3.599 0.028 -0.025\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 2.604 3.599 0.028 0.682\ 1 5 3.213 3.599 0.028 -0.003\ 1 5 3.262 3.599 0.028 -0.011\ 1 5 3.298 3.599 0.028 -0.015\ 1 5 3.873 3.599 0.028 -0.024\ 1 5 3.387 3.599 0.028 -0.023\ 2 1 3.549 4.075 0.067 0.039\ 2 2 3.528 4.193 0.068 0.141\ 2 2 3.013 4.193 0.068 1.789\ 2 5 3.252 3.793 0.025 0.029\ 2 5 3.888 3.793 0.025 -0.024\ 2 5 3.474 3.793 0.025 -0.013\ 2 5 2.592 3.793 0.025 1.117\ 2 5 3.319 3.793 0.025 0.011\ 2 5 4.612 3.793 0.025 -0.012\ 2 5 3.561 3.793 0.025 -0.020\ 2 5 4.328 3.793 0.025 -0.016\ 2 5 3.506 3.793 0.025 -0.016\ 1 1 3.534 3.938 0.068 -0.013\ 1 2 3.502 4.075 0.067 0.072\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 3.149 3.599 0.028 0.012\ 1 5 4.436 3.599 0.028 -0.012\ 1 5 3.959 3.599 0.028 -0.022\ 1 5 3.357 3.599 0.028 -0.021\ 1 5 4.477 3.599 0.028 -0.012\ 1 5 3.115 3.599 0.028 0.023\ 1 1 3.776 3.938 0.068 -0.063\ 1 2 4.305 4.075 0.067 -0.060\ 1 2 3.730 4.075 0.067 -0.035\ 1 5 2.750 3.599 0.028 0.339\ 1 5 2.776 3.599 0.028 0.296\ 1 5 4.530 3.599 0.028 -0.011\ 1 5 4.089 3.599 0.028 -0.019\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 5.353 3.599 0.028 -0.004\ 1 5 4.449 3.599 0.028 -0.012\ 1 5 3.152 3.599 0.028 0.012\ 1 5 3.209 3.599 0.028 -0.002\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.712 3.599 0.028 -0.009\ 1 5 4.132 3.599 0.028 -0.018\ 1 5 4.283 3.599 0.028 -0.015\ 1 5 3.448 3.599 0.028 -0.026\ 1 5 3.404 3.599 0.028 -0.024\ 2 5 4.323 3.793 0.025 -0.016\ 2 5 3.134 3.793 0.025 0.079\ 2 5 3.067 3.793 0.025 0.120\ 2 5 4.269 3.793 0.025 -0.017\ 2 5 5.249 3.793 0.025 -0.005\ 2 5 4.714 3.793 0.025 -0.010\ 2 5 3.977 3.793 0.025 -0.023\ 2 5 4.015 3.793 0.025 -0.022\ 2 5 4.437 3.793 0.025 -0.014\ 2 5 3.154 3.793 0.025 0.068\ 2 5 3.160 3.793 0.025 0.065\ 2 5 4.669 3.793 0.025 -0.011\ 2 5 4.092 3.793 0.025 -0.021\ 2 5 3.084 3.793 0.025 0.109\ 2 5 3.122 3.793 0.025 0.085\ 2 5 3.429 3.793 0.025 -0.008\ 2 5 4.215 3.793 0.025 -0.018\ 5 5 2.510 2.970 0.022 0.040\ 5 5 4.033 2.970 0.022 -0.005\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 2.623 2.970 0.022 0.004\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 3.703 2.970 0.022 -0.009\ 5 5 3.033 2.970 0.022 -0.021\ 5 5 4.264 2.970 0.022 -0.004\ 5 5 2.639 2.970 0.022 0.000\ 5 5 5.250 2.970 0.022 -0.001\ 5 5 5.427 2.970 0.022 -0.001\ 5 5 2.314 2.970 0.022 0.197\ 5 5 4.018 2.970 0.022 -0.005\ 5 5 3.770 2.970 0.022 -0.008\ 5 5 2.541 2.970 0.022 0.027\ 5 5 2.295 2.970 0.022 0.222\ 5 5 2.927 2.970 0.022 -0.021\ 5 5 4.892 2.970 0.022 -0.002\ 5 5 4.226 2.970 0.022 -0.004\ 5 5 4.126 2.970 0.022 -0.005\ 5 5 4.152 2.970 0.022 -0.004\ 5 5 2.528 2.970 0.022 0.032\ 5 5 3.798 2.970 0.022 -0.008\ 5 5 2.573 2.970 0.022 0.017\ 5 5 3.664 2.970 0.022 -0.009\ 5 5 4.128 2.970 0.022 -0.005\ 5 5 4.228 2.970 0.022 -0.004\ 5 5 4.898 2.970 0.022 -0.002\ 5 5 4.048 2.970 0.022 -0.005\ 5 5 2.670 2.970 0.022 -0.005\ 5 5 2.624 2.970 0.022 0.004\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 5.385 2.970 0.022 -0.001\ 5 5 5.001 2.970 0.022 -0.001\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.265 2.970 0.022 -0.004\ 5 5 5.178 2.970 0.022 -0.001\ 5 5 3.326 2.970 0.022 -0.016\ 5 5 5.506 2.970 0.022 -0.001\ 5 5 4.856 2.970 0.022 -0.002\ 5 5 3.433 2.970 0.022 -0.013\ 5 5 3.432 2.970 0.022 -0.013\ 5 5 6.260 2.970 0.022 -0.000\ 5 5 5.308 2.970 0.022 -0.001\ 5 5 4.678 2.970 0.022 -0.002\ 5 5 4.631 2.970 0.022 -0.002\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 5.795 2.970 0.022 -0.001\ 5 5 4.803 2.970 0.022 -0.002\ 5 5 5.372 2.970 0.022 -0.001\ 5 5 4.409 2.970 0.022 -0.003\ 5 5 2.650 2.970 0.022 -0.002\ 5 5 4.063 2.970 0.022 -0.005\ 5 5 4.213 2.970 0.022 -0.004\ 5 5 2.829 2.970 0.022 -0.019\ 5 5 2.652 2.970 0.022 -0.002\ 5 5 4.098 2.970 0.022 -0.005\ 5 5 2.632 2.970 0.022 0.002\ 5 5 4.586 2.970 0.022 -0.002\ 5 5 3.647 2.970 0.022 -0.010\ 5 5 4.638 2.970 0.022 -0.002\ 5 5 4.967 2.970 0.022 -0.001\ 5 5 2.558 2.970 0.022 0.021\ TOTAL VAN DER WAALS ENERGY = 12.35755 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\ -----------------------------------------------------\ 2 1 2.957 -0.288 0.138 -3.355\ 2 1 3.099 -0.288 0.138 -3.201\ 2 2 3.599 -0.288 -0.288 7.665\ 2 2 3.533 -0.288 -0.288 7.807\ 2 5 4.405 -0.288 0.150 -3.259\ 2 5 4.302 -0.288 0.150 -3.337\ 1 2 3.586 0.138 -0.288 -2.766\ 1 2 3.508 0.138 -0.288 -2.828\ 1 5 3.405 0.138 0.150 1.516\ 1 5 4.570 0.138 0.150 1.506\ 1 5 4.450 0.138 0.150 1.547\ 1 5 3.348 0.138 0.150 1.542\ 1 5 3.923 0.138 0.150 1.755\ 1 5 3.437 0.138 0.150 1.502\ 2 1 3.599 -0.288 0.138 -3.675\ 2 2 3.578 -0.288 -0.288 7.708\ 2 2 3.063 -0.288 -0.288 6.754\ 2 5 4.378 -0.288 0.150 -3.279\ 2 5 3.556 -0.288 0.150 -4.036\ 1 1 3.584 0.138 0.138 1.327\ 1 2 3.552 0.138 -0.288 -2.792\ 1 5 3.407 0.138 0.150 1.516\ 1 5 4.527 0.138 0.150 1.521\ 1 5 3.165 0.138 0.150 1.631\ 1 5 4.333 0.138 0.150 1.589\ 1 5 3.498 0.138 0.150 1.968\ 1 5 3.454 0.138 0.150 1.495\ 2 5 4.027 -0.288 0.150 -3.565\ 2 5 4.065 -0.288 0.150 -3.532\ 2 5 3.479 -0.288 0.150 -4.126\ 2 5 4.265 -0.288 0.150 -3.366\ 5 5 2.682 0.150 0.150 2.089\ 5 5 4.636 0.150 0.150 1.612\ 5 5 3.697 0.150 0.150 2.021\ 5 5 4.688 0.150 0.150 1.594\ 5 5 5.017 0.150 0.150 1.489\ 5 5 2.608 0.150 0.150 2.149\ TOTAL ELECTROSTATIC ENERGY = 14.18443 kcal/mol\ \ TOTAL ENERGY = 58.19070 kcal/mol\ \ 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 1.512 1.482 4.539 0.030 0.272\ 2 2 0 1.342 1.333 9.505 0.009 0.050\ 1 1 0 1.553 1.508 4.258 0.045 0.561\ 1 1 0 1.538 1.508 4.258 0.030 0.253\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.565 1.508 4.258 0.057 0.886\ 1 1 0 1.532 1.508 4.258 0.024 0.162\ 1 5 0 1.098 1.093 4.766 0.005 0.009\ 1 1 0 1.553 1.508 4.258 0.045 0.558\ 2 1 0 1.493 1.482 4.539 0.011 0.042\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 2 0 1.514 1.482 4.539 0.032 0.306\ 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 2 0 1.497 1.482 4.539 0.015 0.076\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 2 2 0 1.338 1.333 9.505 0.005 0.016\ 2 5 0 1.079 1.083 5.170 -0.004 0.006\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.082 1.083 5.170 -0.001 0.001\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ TOTAL BOND STRETCHING ENERGY = 3.46736 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 0 107.291 122.141 0.672 -14.850 3.586\ 1 2 5 0 125.945 120.108 0.446 5.837 0.320\ 2 2 5 0 126.644 121.004 0.535 5.640 0.358\ 2 1 1 0 110.835 109.445 0.736 1.390 0.031\ 2 1 1 0 98.169 109.445 0.736 -11.276 2.213\ 2 1 5 0 114.804 110.292 0.632 4.512 0.273\ 1 1 1 0 100.196 109.608 0.851 -9.412 1.761\ 1 1 5 0 115.740 110.549 0.636 5.191 0.362\ 1 1 5 0 114.874 110.549 0.636 4.325 0.253\ 1 1 1 0 102.447 109.608 0.851 -7.161 1.005\ 1 1 1 0 117.799 109.608 0.851 8.191 1.180\ 1 1 5 0 109.225 110.549 0.636 -1.324 0.025\ 1 1 1 0 106.832 109.608 0.851 -2.776 0.147\ 1 1 5 0 109.851 110.549 0.636 -0.698 0.007\ 1 1 5 0 110.229 110.549 0.636 -0.320 0.001\ 1 1 1 0 102.681 109.608 0.851 -6.927 0.938\ 1 1 2 0 103.924 109.445 0.736 -5.521 0.511\ 1 1 5 0 110.037 110.549 0.636 -0.512 0.004\ 1 1 2 0 118.588 109.445 0.736 9.143 1.262\ 1 1 5 0 110.537 110.549 0.636 -0.012 0.000\ 2 1 5 0 110.365 110.292 0.632 0.073 0.000\ 2 2 1 0 107.274 122.141 0.672 -14.867 3.595\ 2 2 5 0 126.783 121.004 0.535 5.779 0.376\ 1 2 5 0 125.809 120.108 0.446 5.701 0.305\ 1 1 2 0 110.626 109.445 0.736 1.181 0.022\ 1 1 1 0 100.161 109.608 0.851 -9.447 1.775\ 1 1 5 0 115.893 110.549 0.636 5.344 0.383\ 2 1 1 0 98.118 109.445 0.736 -11.327 2.234\ 2 1 5 0 114.809 110.292 0.632 4.517 0.274\ 1 1 5 0 114.973 110.549 0.636 4.424 0.264\ 1 1 1 0 93.557 109.608 0.851 -16.051 5.346\ 1 1 5 0 113.536 110.549 0.636 2.987 0.122\ 1 1 5 0 113.406 110.549 0.636 2.857 0.112\ 1 1 5 0 113.549 110.549 0.636 3.000 0.123\ 1 1 5 0 113.392 110.549 0.636 2.843 0.110\ 5 1 5 0 108.875 108.836 0.516 0.039 0.000\ 1 1 2 0 104.078 109.445 0.736 -5.367 0.482\ 1 1 5 0 110.512 110.549 0.636 -0.037 0.000\ 1 1 5 0 113.024 110.549 0.636 2.475 0.084\ 2 1 5 0 109.651 110.292 0.632 -0.641 0.006\ 2 1 5 0 111.530 110.292 0.632 1.238 0.021\ 5 1 5 0 108.012 108.836 0.516 -0.824 0.008\ 1 2 2 0 113.132 122.141 0.672 -9.009 1.271\ 1 2 5 0 122.728 120.108 0.446 2.620 0.066\ 2 2 5 0 124.134 121.004 0.535 3.130 0.112\ 1 2 2 0 112.028 122.141 0.672 -10.113 1.613\ 1 2 5 0 123.443 120.108 0.446 3.335 0.106\ 2 2 5 0 124.529 121.004 0.535 3.525 0.142\ TOTAL ANGLE BENDING ENERGY = 33.19110 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 0 107.291 -14.850 0.203 0.207 -0.292\ 1 2 5 0 125.945 5.837 0.215 0.128 0.087\ 2 2 5 0 126.644 5.640 0.207 0.157 0.017\ 2 1 1 0 110.835 1.390 0.197 0.136 0.042\ 2 1 1 0 98.169 -11.276 0.197 0.136 -0.280\ 2 1 5 0 114.804 4.512 0.234 0.088 0.077\ 1 1 1 0 100.196 -9.412 0.206 0.206 -0.362\ 1 1 5 0 115.740 5.191 0.227 0.070 0.130\ 1 1 5 0 114.874 4.325 0.227 0.070 0.071\ 1 1 1 0 102.447 -7.161 0.206 0.206 -0.377\ 1 1 1 0 117.799 8.191 0.206 0.206 0.289\ 1 1 5 0 109.225 -1.324 0.227 0.070 -0.035\ 1 1 1 0 106.832 -2.776 0.206 0.206 -0.115\ 1 1 5 0 109.851 -0.698 0.227 0.070 -0.023\ 1 1 5 0 110.229 -0.320 0.227 0.070 -0.005\ 1 1 1 0 102.681 -6.927 0.206 0.206 -0.364\ 1 1 2 0 103.924 -5.521 0.136 0.197 -0.139\ 1 1 5 0 110.037 -0.512 0.227 0.070 -0.017\ 1 1 2 0 118.588 9.143 0.136 0.197 0.191\ 1 1 5 0 110.537 -0.012 0.227 0.070 -0.000\ 2 1 5 0 110.365 0.073 0.234 0.088 0.001\ 2 2 1 0 107.274 -14.867 0.207 0.203 -0.306\ 2 2 5 0 126.783 5.779 0.207 0.157 0.017\ 1 2 5 0 125.809 5.701 0.215 0.128 0.090\ 1 1 2 0 110.626 1.181 0.136 0.197 0.036\ 1 1 1 0 100.161 -9.447 0.206 0.206 -0.359\ 1 1 5 0 115.893 5.344 0.227 0.070 0.134\ 2 1 1 0 98.118 -11.327 0.197 0.136 -0.289\ 2 1 5 0 114.809 4.517 0.234 0.088 0.082\ 1 1 5 0 114.973 4.424 0.227 0.070 0.071\ 1 1 1 0 93.557 -16.051 0.206 0.206 -0.486\ 1 1 5 0 113.536 2.987 0.227 0.070 0.053\ 1 1 5 0 113.406 2.857 0.227 0.070 0.050\ 1 1 5 0 113.549 3.000 0.227 0.070 0.052\ 1 1 5 0 113.392 2.843 0.227 0.070 0.048\ 5 1 5 0 108.875 0.039 0.115 0.115 0.000\ 1 1 2 0 104.078 -5.367 0.136 0.197 -0.084\ 1 1 5 0 110.512 -0.037 0.227 0.070 -0.001\ 1 1 5 0 113.024 2.475 0.227 0.070 0.034\ 2 1 5 0 109.651 -0.641 0.234 0.088 -0.006\ 2 1 5 0 111.530 1.238 0.234 0.088 0.011\ 5 1 5 0 108.012 -0.824 0.115 0.115 -0.001\ 1 2 2 0 113.132 -9.009 0.203 0.207 -0.094\ 1 2 5 0 122.728 2.620 0.215 0.128 0.021\ 2 2 5 0 124.134 3.130 0.207 0.157 0.007\ 1 2 2 0 112.028 -10.113 0.203 0.207 -0.085\ 1 2 5 0 123.443 3.335 0.215 0.128 0.019\ 2 2 5 0 124.529 3.525 0.207 0.157 0.007\ TOTAL STRETCH BENDING ENERGY = -2.08215 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 -68.884 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 107.338 0.075 0.000 0.358 0.346\ 1 1 2 2 5 35.356 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 -148.422 0.075 0.000 0.358 0.199\ 5 1 2 2 0 157.663 0.501 -0.410 -0.535 -0.203\ 5 1 2 5 0 -26.115 -0.523 -0.228 0.208 -0.415\ 1 2 2 1 5 0.004 0.000 12.000 0.000 0.000\ 1 2 2 5 0 -176.184 0.000 12.000 0.000 0.053\ 5 2 2 1 0 175.967 0.000 12.000 0.000 0.059\ 5 2 2 5 0 -0.220 0.000 12.000 0.000 0.000\ 2 1 1 1 0 65.721 -0.295 0.438 0.584 0.169\ 2 1 1 1 0 -51.125 -0.295 0.438 0.584 0.056\ 2 1 1 5 0 -177.840 0.321 -0.411 0.144 -0.000\ 1 1 1 1 5 -37.160 0.144 -0.547 1.126 0.287\ 1 1 1 1 0 -154.006 0.103 0.681 0.332 0.267\ 1 1 1 5 0 79.280 0.639 -0.630 0.264 -0.168\ 5 1 1 1 0 -161.296 0.639 -0.630 0.264 0.010\ 5 1 1 1 0 81.858 0.639 -0.630 0.264 -0.175\ 5 1 1 5 0 -44.857 0.284 -1.386 0.314 -0.400\ 1 1 1 2 5 -53.828 0.200 -0.800 1.500 -0.323\ 1 1 1 1 5 59.182 0.144 -0.547 1.126 -0.294\ 1 1 1 5 0 -176.084 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 63.798 0.321 -0.411 0.144 -0.098\ 5 1 1 1 0 176.809 0.639 -0.630 0.264 0.000\ 5 1 1 5 0 -58.458 0.284 -1.386 0.314 -0.790\ 5 1 1 2 0 -171.239 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -58.228 0.639 -0.630 0.264 0.033\ 5 1 1 5 0 66.505 0.284 -1.386 0.314 -0.958\ 1 1 1 1 5 0.189 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -123.944 -0.295 0.438 0.584 0.814\ 1 1 1 5 0 117.888 0.639 -0.630 0.264 -0.059\ 1 1 1 1 0 124.643 0.103 0.681 0.332 0.810\ 1 1 1 2 5 0.511 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -117.658 0.639 -0.630 0.264 -0.060\ 5 1 1 1 0 -115.799 0.639 -0.630 0.264 -0.069\ 5 1 1 2 0 120.068 0.321 -0.411 0.144 -0.084\ 5 1 1 5 0 1.900 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 114.357 -0.295 0.438 0.584 0.848\ 1 1 1 5 0 -127.998 0.639 -0.630 0.264 -0.016\ 1 1 1 5 0 -6.819 0.639 -0.630 0.264 0.884\ 1 1 1 2 5 -0.103 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 117.542 0.639 -0.630 0.264 -0.061\ 1 1 1 5 0 -121.279 0.639 -0.630 0.264 -0.043\ 5 1 1 2 0 -119.415 0.321 -0.411 0.144 -0.086\ 5 1 1 5 0 -1.770 0.284 -1.386 0.314 0.596\ 5 1 1 5 0 119.408 0.284 -1.386 0.314 -0.666\ 1 1 1 2 0 -65.896 -0.295 0.438 0.584 0.171\ 1 1 1 1 5 36.857 0.144 -0.547 1.126 0.298\ 1 1 1 5 0 161.176 0.639 -0.630 0.264 0.011\ 2 1 1 2 0 47.902 0.000 0.000 0.300 0.029\ 2 1 1 1 0 150.656 -0.295 0.438 0.584 0.368\ 2 1 1 5 0 -85.026 0.321 -0.411 0.144 -0.180\ 5 1 1 2 0 176.759 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -80.487 0.639 -0.630 0.264 -0.172\ 5 1 1 5 0 43.831 0.284 -1.386 0.314 -0.367\ 2 2 1 1 5 -0.800 0.000 0.000 -0.650 -0.650\ 2 2 1 1 0 -113.922 -0.494 0.274 -0.630 -0.532\ 2 2 1 5 0 117.142 0.501 -0.410 -0.535 -0.720\ 5 2 1 1 0 179.337 0.075 0.000 0.358 0.000\ 5 2 1 1 0 66.216 0.075 0.000 0.358 0.062\ 5 2 1 5 0 -62.721 -0.523 -0.228 0.208 -0.560\ 1 1 2 2 0 68.751 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -107.263 0.075 0.000 0.358 0.346\ 1 1 2 2 5 -35.378 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 148.609 0.075 0.000 0.358 0.198\ 5 1 2 2 0 -157.774 0.501 -0.410 -0.535 -0.202\ 5 1 2 5 0 26.212 -0.523 -0.228 0.208 -0.416\ 1 1 1 1 5 -58.985 0.144 -0.547 1.126 -0.292\ 1 1 1 2 5 53.787 0.200 -0.800 1.500 -0.322\ 1 1 1 5 0 176.063 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 -176.601 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.829 0.321 -0.411 0.144 -0.098\ 5 1 1 5 0 58.447 0.284 -1.386 0.314 -0.790\ 5 1 1 1 0 58.437 0.639 -0.630 0.264 0.030\ 5 1 1 2 0 171.209 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -66.515 0.284 -1.386 0.314 -0.958\ 1 1 2 2 5 -0.413 0.000 0.000 -0.650 -0.650\ 1 1 2 5 0 -179.595 0.075 0.000 0.358 0.000\ 5 1 2 2 0 -118.651 0.501 -0.410 -0.535 -0.720\ 5 1 2 5 0 62.166 -0.523 -0.228 0.208 -0.561\ 5 1 2 2 0 121.755 0.501 -0.410 -0.535 -0.712\ 5 1 2 5 0 -57.427 -0.523 -0.228 0.208 -0.563\ 1 2 2 1 5 0.794 0.000 12.000 0.000 0.002\ 1 2 2 5 0 -179.345 0.000 12.000 0.000 0.002\ 5 2 2 1 0 179.963 0.000 12.000 0.000 0.000\ 5 2 2 5 0 -0.177 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -2.94956 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 -3.058 0.013 0.003\ 5 2 2 1 0 3.640 0.013 0.004\ 1 2 5 2 0 3.607 0.013 0.004\ 2 2 1 5 0 -3.232 0.013 0.003\ 5 2 1 2 0 3.806 0.013 0.004\ 2 2 5 1 0 3.854 0.013 0.004\ 1 2 2 5 0 0.688 0.013 0.000\ 5 2 2 1 0 -0.764 0.013 0.000\ 1 2 5 2 0 -0.752 0.013 0.000\ 1 2 2 5 0 0.115 0.013 0.000\ 5 2 2 1 0 -0.129 0.013 0.000\ 1 2 5 2 0 -0.128 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.02196 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.907 4.075 0.067 1.909\ 2 1 3.049 4.075 0.067 1.070\ 2 2 3.549 4.193 0.068 0.120\ 2 2 3.483 4.193 0.068 0.193\ 2 5 3.466 3.793 0.025 -0.012\ 2 5 3.896 3.793 0.025 -0.024\ 2 5 3.254 3.793 0.025 0.028\ 2 5 2.593 3.793 0.025 1.116\ 2 5 3.319 3.793 0.025 0.011\ 2 5 4.056 3.793 0.025 -0.021\ 2 5 2.776 3.793 0.025 0.522\ 2 5 4.355 3.793 0.025 -0.016\ 2 5 4.252 3.793 0.025 -0.018\ 1 2 3.536 4.075 0.067 0.047\ 1 2 3.458 4.075 0.067 0.109\ 1 5 3.162 3.599 0.028 0.009\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 3.412 3.599 0.028 -0.024\ 1 5 2.712 3.599 0.028 0.411\ 1 5 3.355 3.599 0.028 -0.021\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 4.400 3.599 0.028 -0.013\ 1 2 2.911 4.075 0.067 1.879\ 1 5 3.429 3.599 0.028 -0.025\ 1 5 3.389 3.599 0.028 -0.023\ 1 5 2.604 3.599 0.028 0.683\ 1 5 3.876 3.599 0.028 -0.024\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.430 3.599 0.028 -0.025\ 1 5 3.456 3.599 0.028 -0.026\ 1 5 3.425 3.599 0.028 -0.025\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 2.604 3.599 0.028 0.682\ 1 5 3.213 3.599 0.028 -0.003\ 1 5 3.262 3.599 0.028 -0.011\ 1 5 3.298 3.599 0.028 -0.015\ 1 5 3.873 3.599 0.028 -0.024\ 1 5 3.387 3.599 0.028 -0.023\ 2 1 3.549 4.075 0.067 0.039\ 2 2 3.528 4.193 0.068 0.141\ 2 2 3.013 4.193 0.068 1.789\ 2 5 3.252 3.793 0.025 0.029\ 2 5 3.888 3.793 0.025 -0.024\ 2 5 3.474 3.793 0.025 -0.013\ 2 5 2.592 3.793 0.025 1.117\ 2 5 3.319 3.793 0.025 0.011\ 2 5 4.612 3.793 0.025 -0.012\ 2 5 3.561 3.793 0.025 -0.020\ 2 5 4.328 3.793 0.025 -0.016\ 2 5 3.506 3.793 0.025 -0.016\ 1 1 3.534 3.938 0.068 -0.013\ 1 2 3.502 4.075 0.067 0.072\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 3.149 3.599 0.028 0.012\ 1 5 4.436 3.599 0.028 -0.012\ 1 5 3.959 3.599 0.028 -0.022\ 1 5 3.357 3.599 0.028 -0.021\ 1 5 4.477 3.599 0.028 -0.012\ 1 5 3.115 3.599 0.028 0.023\ 1 1 3.776 3.938 0.068 -0.063\ 1 2 4.305 4.075 0.067 -0.060\ 1 2 3.730 4.075 0.067 -0.035\ 1 5 2.750 3.599 0.028 0.339\ 1 5 2.776 3.599 0.028 0.296\ 1 5 4.530 3.599 0.028 -0.011\ 1 5 4.089 3.599 0.028 -0.019\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 5.353 3.599 0.028 -0.004\ 1 5 4.449 3.599 0.028 -0.012\ 1 5 3.152 3.599 0.028 0.012\ 1 5 3.209 3.599 0.028 -0.002\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.712 3.599 0.028 -0.009\ 1 5 4.132 3.599 0.028 -0.018\ 1 5 4.283 3.599 0.028 -0.015\ 1 5 3.448 3.599 0.028 -0.026\ 1 5 3.404 3.599 0.028 -0.024\ 2 5 4.323 3.793 0.025 -0.016\ 2 5 3.134 3.793 0.025 0.079\ 2 5 3.067 3.793 0.025 0.120\ 2 5 4.269 3.793 0.025 -0.017\ 2 5 5.249 3.793 0.025 -0.005\ 2 5 4.714 3.793 0.025 -0.010\ 2 5 3.977 3.793 0.025 -0.023\ 2 5 4.015 3.793 0.025 -0.022\ 2 5 4.437 3.793 0.025 -0.014\ 2 5 3.154 3.793 0.025 0.068\ 2 5 3.160 3.793 0.025 0.065\ 2 5 4.669 3.793 0.025 -0.011\ 2 5 4.092 3.793 0.025 -0.021\ 2 5 3.084 3.793 0.025 0.109\ 2 5 3.122 3.793 0.025 0.085\ 2 5 3.429 3.793 0.025 -0.008\ 2 5 4.215 3.793 0.025 -0.018\ 5 5 2.510 2.970 0.022 0.040\ 5 5 4.033 2.970 0.022 -0.005\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 2.623 2.970 0.022 0.004\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 3.703 2.970 0.022 -0.009\ 5 5 3.033 2.970 0.022 -0.021\ 5 5 4.264 2.970 0.022 -0.004\ 5 5 2.639 2.970 0.022 0.000\ 5 5 5.250 2.970 0.022 -0.001\ 5 5 5.427 2.970 0.022 -0.001\ 5 5 2.314 2.970 0.022 0.197\ 5 5 4.018 2.970 0.022 -0.005\ 5 5 3.770 2.970 0.022 -0.008\ 5 5 2.541 2.970 0.022 0.027\ 5 5 2.295 2.970 0.022 0.222\ 5 5 2.927 2.970 0.022 -0.021\ 5 5 4.892 2.970 0.022 -0.002\ 5 5 4.226 2.970 0.022 -0.004\ 5 5 4.126 2.970 0.022 -0.005\ 5 5 4.152 2.970 0.022 -0.004\ 5 5 2.528 2.970 0.022 0.032\ 5 5 3.798 2.970 0.022 -0.008\ 5 5 2.573 2.970 0.022 0.017\ 5 5 3.664 2.970 0.022 -0.009\ 5 5 4.128 2.970 0.022 -0.005\ 5 5 4.228 2.970 0.022 -0.004\ 5 5 4.898 2.970 0.022 -0.002\ 5 5 4.048 2.970 0.022 -0.005\ 5 5 2.670 2.970 0.022 -0.005\ 5 5 2.624 2.970 0.022 0.004\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 5.385 2.970 0.022 -0.001\ 5 5 5.001 2.970 0.022 -0.001\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.265 2.970 0.022 -0.004\ 5 5 5.178 2.970 0.022 -0.001\ 5 5 3.326 2.970 0.022 -0.016\ 5 5 5.506 2.970 0.022 -0.001\ 5 5 4.856 2.970 0.022 -0.002\ 5 5 3.433 2.970 0.022 -0.013\ 5 5 3.432 2.970 0.022 -0.013\ 5 5 6.260 2.970 0.022 -0.000\ 5 5 5.308 2.970 0.022 -0.001\ 5 5 4.678 2.970 0.022 -0.002\ 5 5 4.631 2.970 0.022 -0.002\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 5.795 2.970 0.022 -0.001\ 5 5 4.803 2.970 0.022 -0.002\ 5 5 5.372 2.970 0.022 -0.001\ 5 5 4.409 2.970 0.022 -0.003\ 5 5 2.650 2.970 0.022 -0.002\ 5 5 4.063 2.970 0.022 -0.005\ 5 5 4.213 2.970 0.022 -0.004\ 5 5 2.829 2.970 0.022 -0.019\ 5 5 2.652 2.970 0.022 -0.002\ 5 5 4.098 2.970 0.022 -0.005\ 5 5 2.632 2.970 0.022 0.002\ 5 5 4.586 2.970 0.022 -0.002\ 5 5 3.647 2.970 0.022 -0.010\ 5 5 4.638 2.970 0.022 -0.002\ 5 5 4.967 2.970 0.022 -0.001\ 5 5 2.558 2.970 0.022 0.021\ TOTAL VAN DER WAALS ENERGY = 12.35755 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\ -----------------------------------------------------\ 2 1 2.957 -0.288 0.138 -3.355\ 2 1 3.099 -0.288 0.138 -3.201\ 2 2 3.599 -0.288 -0.288 7.665\ 2 2 3.533 -0.288 -0.288 7.807\ 2 5 4.405 -0.288 0.150 -3.259\ 2 5 4.302 -0.288 0.150 -3.337\ 1 2 3.586 0.138 -0.288 -2.766\ 1 2 3.508 0.138 -0.288 -2.828\ 1 5 3.405 0.138 0.150 1.516\ 1 5 4.570 0.138 0.150 1.506\ 1 5 4.450 0.138 0.150 1.547\ 1 5 3.348 0.138 0.150 1.542\ 1 5 3.923 0.138 0.150 1.755\ 1 5 3.437 0.138 0.150 1.502\ 2 1 3.599 -0.288 0.138 -3.675\ 2 2 3.578 -0.288 -0.288 7.708\ 2 2 3.063 -0.288 -0.288 6.754\ 2 5 4.378 -0.288 0.150 -3.279\ 2 5 3.556 -0.288 0.150 -4.036\ 1 1 3.584 0.138 0.138 1.327\ 1 2 3.552 0.138 -0.288 -2.792\ 1 5 3.407 0.138 0.150 1.516\ 1 5 4.527 0.138 0.150 1.521\ 1 5 3.165 0.138 0.150 1.631\ 1 5 4.333 0.138 0.150 1.589\ 1 5 3.498 0.138 0.150 1.968\ 1 5 3.454 0.138 0.150 1.495\ 2 5 4.027 -0.288 0.150 -3.565\ 2 5 4.065 -0.288 0.150 -3.532\ 2 5 3.479 -0.288 0.150 -4.126\ 2 5 4.265 -0.288 0.150 -3.366\ 5 5 2.682 0.150 0.150 2.089\ 5 5 4.636 0.150 0.150 1.612\ 5 5 3.697 0.150 0.150 2.021\ 5 5 4.688 0.150 0.150 1.594\ 5 5 5.017 0.150 0.150 1.489\ 5 5 2.608 0.150 0.150 2.149\ TOTAL ELECTROSTATIC ENERGY = 14.18443 kcal/mol\ \ TOTAL ENERGY = 58.19070 kcal/mol\ \ \ 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 1.529 1.482 4.539 0.047 0.669\ 2 2 0 1.347 1.333 9.505 0.014 0.138\ 1 1 0 1.540 1.508 4.258 0.032 0.292\ 1 1 0 1.537 1.508 4.258 0.029 0.243\ 1 5 0 1.089 1.093 4.766 -0.004 0.006\ 1 1 0 1.551 1.508 4.258 0.043 0.517\ 1 1 0 1.510 1.508 4.258 0.002 0.001\ 1 5 0 1.110 1.093 4.766 0.017 0.092\ 1 1 0 1.539 1.508 4.258 0.031 0.271\ 2 1 0 1.484 1.482 4.539 0.002 0.002\ 1 5 0 1.107 1.093 4.766 0.014 0.065\ 1 2 0 1.513 1.482 4.539 0.031 0.292\ 1 1 0 1.562 1.508 4.258 0.054 0.798\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 5 0 1.099 1.093 4.766 0.006 0.012\ 1 5 0 1.096 1.093 4.766 0.003 0.004\ 1 2 0 1.534 1.482 4.539 0.052 0.792\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.093 1.093 4.766 0.000 0.000\ 2 2 0 1.354 1.333 9.505 0.021 0.279\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.080 1.083 5.170 -0.003 0.004\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ TOTAL BOND STRETCHING ENERGY = 4.49040 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 0 107.398 122.141 0.672 -14.743 3.532\ 1 2 5 0 125.549 120.108 0.446 5.441 0.278\ 2 2 5 0 126.641 121.004 0.535 5.637 0.358\ 2 1 1 0 102.372 109.445 0.736 -7.073 0.847\ 2 1 1 0 95.085 109.445 0.736 -14.360 3.661\ 2 1 5 0 115.216 110.292 0.632 4.924 0.324\ 1 1 1 0 104.947 109.608 0.851 -4.661 0.419\ 1 1 5 0 118.332 110.549 0.636 7.783 0.798\ 1 1 5 0 117.487 110.549 0.636 6.938 0.639\ 1 1 1 0 102.117 109.608 0.851 -7.491 1.102\ 1 1 1 0 133.283 109.608 0.851 23.675 8.724\ 1 1 5 0 105.654 110.549 0.636 -4.895 0.346\ 1 1 1 0 100.952 109.608 0.851 -8.656 1.482\ 1 1 5 0 111.285 110.549 0.636 0.736 0.008\ 1 1 5 0 102.861 110.549 0.636 -7.688 0.868\ 1 1 1 0 101.220 109.608 0.851 -8.388 1.390\ 1 1 2 0 97.588 109.445 0.736 -11.857 2.457\ 1 1 5 0 111.837 110.549 0.636 1.288 0.023\ 1 1 2 0 140.633 109.445 0.736 31.188 12.267\ 1 1 5 0 103.188 110.549 0.636 -7.361 0.794\ 2 1 5 0 101.337 110.292 0.632 -8.955 1.181\ 2 2 1 0 107.769 122.141 0.672 -14.372 3.349\ 2 2 5 0 126.631 121.004 0.535 5.627 0.357\ 1 2 5 0 125.600 120.108 0.446 5.492 0.284\ 1 1 2 0 115.286 109.445 0.736 5.841 0.528\ 1 1 1 0 95.417 109.608 0.851 -14.191 4.130\ 1 1 5 0 116.372 110.549 0.636 5.823 0.453\ 2 1 1 0 96.854 109.445 0.736 -12.591 2.783\ 2 1 5 0 115.614 110.292 0.632 5.322 0.378\ 1 1 5 0 113.508 110.549 0.636 2.959 0.120\ 1 1 1 0 94.223 109.608 0.851 -15.385 4.891\ 1 1 5 0 113.876 110.549 0.636 3.327 0.151\ 1 1 5 0 112.955 110.549 0.636 2.406 0.079\ 1 1 5 0 113.230 110.549 0.636 2.681 0.098\ 1 1 5 0 114.358 110.549 0.636 3.809 0.197\ 5 1 5 0 107.920 108.836 0.516 -0.916 0.010\ 1 1 2 0 96.282 109.445 0.736 -13.163 3.053\ 1 1 5 0 114.393 110.549 0.636 3.844 0.201\ 1 1 5 0 111.889 110.549 0.636 1.340 0.025\ 2 1 5 0 111.603 110.292 0.632 1.311 0.024\ 2 1 5 0 111.706 110.292 0.632 1.414 0.027\ 5 1 5 0 110.330 108.836 0.516 1.494 0.025\ 1 2 2 0 111.757 122.141 0.672 -10.384 1.704\ 1 2 5 0 123.201 120.108 0.446 3.093 0.092\ 2 2 5 0 125.011 121.004 0.535 4.007 0.183\ 1 2 2 0 106.824 122.141 0.672 -15.317 3.827\ 1 2 5 0 126.290 120.108 0.446 6.182 0.358\ 2 2 5 0 126.091 121.004 0.535 5.087 0.293\ TOTAL ANGLE BENDING ENERGY = 69.11611 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 0 107.398 -14.743 0.203 0.207 -0.467\ 1 2 5 0 125.549 5.441 0.215 0.128 0.134\ 2 2 5 0 126.641 5.637 0.207 0.157 0.035\ 2 1 1 0 102.372 -7.073 0.197 0.136 -0.243\ 2 1 1 0 95.085 -14.360 0.197 0.136 -0.479\ 2 1 5 0 115.216 4.924 0.234 0.088 0.133\ 1 1 1 0 104.947 -4.661 0.206 0.206 -0.147\ 1 1 5 0 118.332 7.783 0.227 0.070 0.136\ 1 1 5 0 117.487 6.938 0.227 0.070 0.110\ 1 1 1 0 102.117 -7.491 0.206 0.206 -0.290\ 1 1 1 0 133.283 23.675 0.206 0.206 0.412\ 1 1 5 0 105.654 -4.895 0.227 0.070 -0.103\ 1 1 1 0 100.952 -8.656 0.206 0.206 -0.200\ 1 1 5 0 111.285 0.736 0.227 0.070 0.020\ 1 1 5 0 102.861 -7.688 0.227 0.070 -0.030\ 1 1 1 0 101.220 -8.388 0.206 0.206 -0.319\ 1 1 2 0 97.588 -11.857 0.136 0.197 -0.188\ 1 1 5 0 111.837 1.288 0.227 0.070 0.035\ 1 1 2 0 140.633 31.188 0.136 0.197 0.364\ 1 1 5 0 103.188 -7.361 0.227 0.070 -0.147\ 2 1 5 0 101.337 -8.955 0.234 0.088 -0.040\ 2 2 1 0 107.769 -14.372 0.207 0.203 -0.334\ 2 2 5 0 126.631 5.627 0.207 0.157 0.034\ 1 2 5 0 125.600 5.492 0.215 0.128 0.085\ 1 1 2 0 115.286 5.841 0.136 0.197 0.150\ 1 1 1 0 95.417 -14.191 0.206 0.206 -0.620\ 1 1 5 0 116.372 5.823 0.227 0.070 0.099\ 2 1 1 0 96.854 -12.591 0.197 0.136 -0.424\ 2 1 5 0 115.614 5.322 0.234 0.088 0.094\ 1 1 5 0 113.508 2.959 0.227 0.070 0.090\ 1 1 1 0 94.223 -15.385 0.206 0.206 -0.659\ 1 1 5 0 113.876 3.327 0.227 0.070 0.059\ 1 1 5 0 112.955 2.406 0.227 0.070 0.041\ 1 1 5 0 113.230 2.681 0.227 0.070 0.085\ 1 1 5 0 114.358 3.809 0.227 0.070 0.119\ 5 1 5 0 107.920 -0.916 0.115 0.115 -0.002\ 1 1 2 0 96.282 -13.163 0.136 0.197 -0.345\ 1 1 5 0 114.393 3.844 0.227 0.070 0.004\ 1 1 5 0 111.889 1.340 0.227 0.070 0.001\ 2 1 5 0 111.603 1.311 0.234 0.088 0.040\ 2 1 5 0 111.706 1.414 0.234 0.088 0.043\ 5 1 5 0 110.330 1.494 0.115 0.115 0.000\ 1 2 2 0 111.757 -10.384 0.203 0.207 -0.386\ 1 2 5 0 123.201 3.093 0.215 0.128 0.085\ 2 2 5 0 125.011 4.007 0.207 0.157 0.040\ 1 2 2 0 106.824 -15.317 0.203 0.207 -0.183\ 1 2 5 0 126.290 6.182 0.215 0.128 0.001\ 2 2 5 0 126.091 5.087 0.207 0.157 0.047\ TOTAL STRETCH BENDING ENERGY = -3.11164 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 -65.819 -0.494 0.274 -0.630 -0.135\ 1 1 2 5 0 107.198 0.075 0.000 0.358 0.346\ 1 1 2 2 5 40.717 0.000 0.000 -0.650 -0.152\ 1 1 2 5 0 -146.266 0.075 0.000 0.358 0.220\ 5 1 2 2 0 164.364 0.501 -0.410 -0.535 -0.105\ 5 1 2 5 0 -22.618 -0.523 -0.228 0.208 -0.393\ 1 2 2 1 5 -5.337 0.000 12.000 0.000 0.104\ 1 2 2 5 0 -178.256 0.000 12.000 0.000 0.011\ 5 2 2 1 0 174.952 0.000 12.000 0.000 0.093\ 5 2 2 5 0 2.033 0.000 12.000 0.000 0.015\ 2 1 1 1 0 84.255 -0.295 0.438 0.584 0.477\ 2 1 1 1 0 -157.768 -0.295 0.438 0.584 0.228\ 2 1 1 5 0 -32.216 0.321 -0.411 0.144 0.243\ 1 1 1 1 5 -14.516 0.144 -0.547 1.126 1.078\ 1 1 1 1 0 103.461 0.103 0.681 0.332 0.957\ 1 1 1 5 0 -130.986 0.639 -0.630 0.264 -0.006\ 5 1 1 1 0 -147.882 0.639 -0.630 0.264 0.017\ 5 1 1 1 0 -29.905 0.639 -0.630 0.264 0.573\ 5 1 1 5 0 95.648 0.284 -1.386 0.314 -1.042\ 1 1 1 2 5 -56.867 0.200 -0.800 1.500 -0.396\ 1 1 1 1 5 47.397 0.144 -0.547 1.126 -0.057\ 1 1 1 5 0 -178.768 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 60.855 0.321 -0.411 0.144 -0.075\ 5 1 1 1 0 165.119 0.639 -0.630 0.264 0.007\ 5 1 1 5 0 -61.046 0.284 -1.386 0.314 -0.850\ 5 1 1 2 0 -175.579 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -71.315 0.639 -0.630 0.264 -0.121\ 5 1 1 5 0 62.521 0.284 -1.386 0.314 -0.882\ 1 1 1 1 5 -25.160 0.144 -0.547 1.126 0.742\ 1 1 1 2 0 -170.400 -0.295 0.438 0.584 0.046\ 1 1 1 5 0 84.113 0.639 -0.630 0.264 -0.179\ 1 1 1 1 0 -164.253 0.103 0.681 0.332 0.105\ 1 1 1 2 5 50.506 0.200 -0.800 1.500 -0.222\ 1 1 1 5 0 -54.980 0.639 -0.630 0.264 0.085\ 5 1 1 1 0 87.163 0.639 -0.630 0.264 -0.181\ 5 1 1 2 0 -58.078 0.321 -0.411 0.144 -0.050\ 5 1 1 5 0 -163.565 0.284 -1.386 0.314 -0.051\ 1 1 1 2 0 -162.529 -0.295 0.438 0.584 0.147\ 1 1 1 5 0 -45.360 0.639 -0.630 0.264 0.262\ 1 1 1 5 0 81.033 0.639 -0.630 0.264 -0.173\ 1 1 1 2 5 -44.109 0.200 -0.800 1.500 0.029\ 1 1 1 5 0 73.060 0.639 -0.630 0.264 -0.134\ 1 1 1 5 0 -160.547 0.639 -0.630 0.264 0.011\ 5 1 1 2 0 70.943 0.321 -0.411 0.144 -0.143\ 5 1 1 5 0 -171.888 0.284 -1.386 0.314 -0.012\ 5 1 1 5 0 -45.495 0.284 -1.386 0.314 -0.420\ 1 1 1 2 0 -45.449 -0.295 0.438 0.584 0.052\ 1 1 1 1 5 54.769 0.144 -0.547 1.126 -0.230\ 1 1 1 5 0 174.388 0.639 -0.630 0.264 0.001\ 2 1 1 2 0 71.554 0.000 0.000 0.300 0.027\ 2 1 1 1 0 171.771 -0.295 0.438 0.584 0.034\ 2 1 1 5 0 -68.610 0.321 -0.411 0.144 -0.130\ 5 1 1 2 0 -161.296 0.321 -0.411 0.144 -0.002\ 5 1 1 1 0 -61.078 0.639 -0.630 0.264 -0.008\ 5 1 1 5 0 58.541 0.284 -1.386 0.314 -0.792\ 2 2 1 1 5 -35.729 0.000 0.000 -0.650 -0.229\ 2 2 1 1 0 -153.883 -0.494 0.274 -0.630 -0.224\ 2 2 1 5 0 78.440 0.501 -0.410 -0.535 -0.208\ 5 2 1 1 0 154.027 0.075 0.000 0.358 0.145\ 5 2 1 1 0 35.873 0.075 0.000 0.358 0.193\ 5 2 1 5 0 -91.804 -0.523 -0.228 0.208 -0.367\ 1 1 2 2 0 67.646 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -112.639 0.075 0.000 0.358 0.368\ 1 1 2 2 5 -31.674 0.000 0.000 -0.650 -0.297\ 1 1 2 5 0 148.041 0.075 0.000 0.358 0.203\ 5 1 2 2 0 -151.884 0.501 -0.410 -0.535 -0.303\ 5 1 2 5 0 27.831 -0.523 -0.228 0.208 -0.427\ 1 1 1 1 5 -61.643 0.144 -0.547 1.126 -0.315\ 1 1 1 2 5 54.688 0.200 -0.800 1.500 -0.346\ 1 1 1 5 0 176.499 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 -179.895 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.565 0.321 -0.411 0.144 -0.096\ 5 1 1 5 0 58.246 0.284 -1.386 0.314 -0.785\ 5 1 1 1 0 55.919 0.639 -0.630 0.264 0.069\ 5 1 1 2 0 172.249 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -65.939 0.284 -1.386 0.314 -0.948\ 1 1 2 2 5 23.544 0.000 0.000 -0.650 -0.433\ 1 1 2 5 0 -154.524 0.075 0.000 0.358 0.141\ 5 1 2 2 0 -95.828 0.501 -0.410 -0.535 -0.529\ 5 1 2 5 0 86.104 -0.523 -0.228 0.208 -0.423\ 5 1 2 2 0 140.128 0.501 -0.410 -0.535 -0.510\ 5 1 2 5 0 -37.940 -0.523 -0.228 0.208 -0.492\ 1 2 2 1 5 8.390 0.000 12.000 0.000 0.256\ 1 2 2 5 0 178.659 0.000 12.000 0.000 0.007\ 5 2 2 1 0 -173.583 0.000 12.000 0.000 0.150\ 5 2 2 5 0 -3.314 0.000 12.000 0.000 0.040\ TOTAL TORSIONAL ENERGY = -6.52282 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 -5.676 0.013 0.009\ 5 2 2 1 0 6.755 0.013 0.013\ 1 2 5 2 0 6.662 0.013 0.013\ 2 2 1 5 0 0.232 0.013 0.000\ 5 2 1 2 0 -0.272 0.013 0.000\ 2 2 5 1 0 -0.275 0.013 0.000\ 1 2 2 5 0 1.616 0.013 0.001\ 5 2 2 1 0 -1.833 0.013 0.001\ 1 2 5 2 0 -1.794 0.013 0.001\ 1 2 2 5 0 7.850 0.013 0.018\ 5 2 2 1 0 -9.311 0.013 0.025\ 1 2 5 2 0 -9.335 0.013 0.025\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.10461 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.981 4.075 0.067 1.419\ 2 1 3.861 4.075 0.067 -0.058\ 2 2 4.500 4.193 0.068 -0.058\ 2 2 4.056 4.193 0.068 -0.065\ 2 5 2.317 3.793 0.025 3.130\ 2 5 3.773 3.793 0.025 -0.025\ 2 5 3.252 3.793 0.025 0.029\ 2 5 2.515 3.793 0.025 1.511\ 2 5 3.289 3.793 0.025 0.018\ 2 5 4.445 3.793 0.025 -0.014\ 2 5 4.235 3.793 0.025 -0.018\ 2 5 5.489 3.793 0.025 -0.004\ 2 5 4.788 3.793 0.025 -0.009\ 1 2 3.783 4.075 0.067 -0.047\ 1 2 3.617 4.075 0.067 0.003\ 1 5 2.869 3.599 0.028 0.177\ 1 5 3.296 3.599 0.028 -0.015\ 1 5 3.128 3.599 0.028 0.019\ 1 5 3.282 3.599 0.028 -0.013\ 1 5 3.376 3.599 0.028 -0.022\ 1 5 4.809 3.599 0.028 -0.008\ 1 5 4.555 3.599 0.028 -0.011\ 1 2 2.729 4.075 0.067 3.706\ 1 5 3.411 3.599 0.028 -0.024\ 1 5 3.431 3.599 0.028 -0.025\ 1 5 2.801 3.599 0.028 0.259\ 1 5 3.671 3.599 0.028 -0.028\ 1 5 3.163 3.599 0.028 0.009\ 1 5 3.282 3.599 0.028 -0.013\ 1 5 3.308 3.599 0.028 -0.017\ 1 5 3.370 3.599 0.028 -0.022\ 1 5 3.323 3.599 0.028 -0.018\ 1 5 2.508 3.599 0.028 1.040\ 1 5 2.742 3.599 0.028 0.354\ 1 5 3.339 3.599 0.028 -0.020\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 3.973 3.599 0.028 -0.022\ 1 5 3.329 3.599 0.028 -0.019\ 2 1 4.214 4.075 0.067 -0.064\ 2 2 4.436 4.193 0.068 -0.061\ 2 2 3.612 4.193 0.068 0.067\ 2 5 3.287 3.793 0.025 0.019\ 2 5 2.695 3.793 0.025 0.738\ 2 5 3.430 3.793 0.025 -0.008\ 2 5 2.581 3.793 0.025 1.170\ 2 5 3.323 3.793 0.025 0.010\ 2 5 4.794 3.793 0.025 -0.009\ 2 5 4.814 3.793 0.025 -0.009\ 2 5 5.430 3.793 0.025 -0.004\ 2 5 4.100 3.793 0.025 -0.021\ 1 1 3.654 3.938 0.068 -0.047\ 1 2 3.782 4.075 0.067 -0.046\ 1 5 3.318 3.599 0.028 -0.018\ 1 5 2.876 3.599 0.028 0.170\ 1 5 3.980 3.599 0.028 -0.021\ 1 5 4.522 3.599 0.028 -0.011\ 1 5 3.368 3.599 0.028 -0.022\ 1 5 4.826 3.599 0.028 -0.008\ 1 5 3.363 3.599 0.028 -0.021\ 1 1 3.606 3.938 0.068 -0.036\ 1 2 4.299 4.075 0.067 -0.060\ 1 2 3.772 4.075 0.067 -0.045\ 1 5 3.229 3.599 0.028 -0.005\ 1 5 2.391 3.599 0.028 1.692\ 1 5 3.647 3.599 0.028 -0.028\ 1 5 4.386 3.599 0.028 -0.013\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.258 3.599 0.028 -0.010\ 1 5 5.377 3.599 0.028 -0.004\ 1 5 4.539 3.599 0.028 -0.011\ 1 5 3.140 3.599 0.028 0.015\ 1 5 2.562 3.599 0.028 0.823\ 1 5 4.541 3.599 0.028 -0.011\ 1 5 4.652 3.599 0.028 -0.009\ 1 5 3.562 3.599 0.028 -0.028\ 1 5 5.114 3.599 0.028 -0.005\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 3.438 3.599 0.028 -0.026\ 2 5 4.409 3.793 0.025 -0.015\ 2 5 2.474 3.793 0.025 1.761\ 2 5 2.584 3.793 0.025 1.155\ 2 5 4.465 3.793 0.025 -0.014\ 2 5 5.383 3.793 0.025 -0.005\ 2 5 4.298 3.793 0.025 -0.017\ 2 5 5.131 3.793 0.025 -0.006\ 2 5 5.219 3.793 0.025 -0.006\ 2 5 4.498 3.793 0.025 -0.013\ 2 5 2.499 3.793 0.025 1.602\ 2 5 3.350 3.793 0.025 0.004\ 2 5 4.800 3.793 0.025 -0.009\ 2 5 3.904 3.793 0.025 -0.024\ 2 5 2.970 3.793 0.025 0.208\ 2 5 3.244 3.793 0.025 0.031\ 2 5 4.183 3.793 0.025 -0.019\ 2 5 4.899 3.793 0.025 -0.008\ 5 5 2.795 2.970 0.022 -0.018\ 5 5 3.666 2.970 0.022 -0.009\ 5 5 4.295 2.970 0.022 -0.004\ 5 5 2.679 2.970 0.022 -0.006\ 5 5 2.672 2.970 0.022 -0.005\ 5 5 3.306 2.970 0.022 -0.016\ 5 5 3.366 2.970 0.022 -0.015\ 5 5 4.298 2.970 0.022 -0.004\ 5 5 2.649 2.970 0.022 -0.001\ 5 5 5.359 2.970 0.022 -0.001\ 5 5 5.498 2.970 0.022 -0.001\ 5 5 3.124 2.970 0.022 -0.020\ 5 5 3.900 2.970 0.022 -0.007\ 5 5 4.088 2.970 0.022 -0.005\ 5 5 3.800 2.970 0.022 -0.008\ 5 5 3.029 2.970 0.022 -0.021\ 5 5 2.312 2.970 0.022 0.199\ 5 5 3.428 2.970 0.022 -0.013\ 5 5 2.814 2.970 0.022 -0.019\ 5 5 3.323 2.970 0.022 -0.016\ 5 5 3.379 2.970 0.022 -0.014\ 5 5 2.489 2.970 0.022 0.050\ 5 5 3.418 2.970 0.022 -0.014\ 5 5 2.098 2.970 0.022 0.689\ 5 5 2.480 2.970 0.022 0.054\ 5 5 3.646 2.970 0.022 -0.010\ 5 5 4.279 2.970 0.022 -0.004\ 5 5 4.805 2.970 0.022 -0.002\ 5 5 3.556 2.970 0.022 -0.011\ 5 5 2.734 2.970 0.022 -0.013\ 5 5 2.620 2.970 0.022 0.004\ 5 5 2.680 2.970 0.022 -0.007\ 5 5 4.756 2.970 0.022 -0.002\ 5 5 5.484 2.970 0.022 -0.001\ 5 5 2.653 2.970 0.022 -0.002\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 5.454 2.970 0.022 -0.001\ 5 5 3.587 2.970 0.022 -0.011\ 5 5 4.673 2.970 0.022 -0.002\ 5 5 5.357 2.970 0.022 -0.001\ 5 5 3.414 2.970 0.022 -0.014\ 5 5 3.333 2.970 0.022 -0.015\ 5 5 6.463 2.970 0.022 -0.000\ 5 5 5.495 2.970 0.022 -0.001\ 5 5 3.279 2.970 0.022 -0.017\ 5 5 4.428 2.970 0.022 -0.003\ 5 5 4.310 2.970 0.022 -0.004\ 5 5 4.264 2.970 0.022 -0.004\ 5 5 5.331 2.970 0.022 -0.001\ 5 5 4.688 2.970 0.022 -0.002\ 5 5 5.770 2.970 0.022 -0.001\ 5 5 5.181 2.970 0.022 -0.001\ 5 5 2.850 2.970 0.022 -0.020\ 5 5 3.971 2.970 0.022 -0.006\ 5 5 5.675 2.970 0.022 -0.001\ 5 5 4.665 2.970 0.022 -0.002\ 5 5 2.608 2.970 0.022 0.007\ 5 5 4.231 2.970 0.022 -0.004\ 5 5 2.636 2.970 0.022 0.001\ 5 5 6.050 2.970 0.022 -0.000\ 5 5 4.444 2.970 0.022 -0.003\ 5 5 6.130 2.970 0.022 -0.000\ 5 5 5.615 2.970 0.022 -0.001\ 5 5 2.610 2.970 0.022 0.007\ TOTAL VAN DER WAALS ENERGY = 20.34525 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\ -----------------------------------------------------\ 2 1 3.031 -0.288 0.138 -3.273\ 2 1 3.911 -0.288 0.138 -2.537\ 2 2 4.550 -0.288 -0.288 6.063\ 2 2 4.106 -0.288 -0.288 6.717\ 2 5 5.539 -0.288 0.150 -2.592\ 2 5 4.838 -0.288 0.150 -2.967\ 1 2 3.833 0.138 -0.288 -2.588\ 1 2 3.667 0.138 -0.288 -2.705\ 1 5 3.426 0.138 0.150 1.507\ 1 5 4.859 0.138 0.150 1.417\ 1 5 4.605 0.138 0.150 1.495\ 1 5 3.438 0.138 0.150 1.502\ 1 5 4.023 0.138 0.150 1.711\ 1 5 3.379 0.138 0.150 1.528\ 2 1 4.264 -0.288 0.138 -3.102\ 2 2 4.486 -0.288 -0.288 6.149\ 2 2 3.662 -0.288 -0.288 5.649\ 2 5 5.480 -0.288 0.150 -2.619\ 2 5 4.150 -0.288 0.150 -3.459\ 1 1 3.704 0.138 0.138 1.284\ 1 2 3.832 0.138 -0.288 -2.589\ 1 5 3.418 0.138 0.150 1.511\ 1 5 4.876 0.138 0.150 1.412\ 1 5 3.413 0.138 0.150 1.513\ 1 5 5.164 0.138 0.150 1.333\ 1 5 4.570 0.138 0.150 1.506\ 1 5 3.488 0.138 0.150 1.480\ 2 5 5.181 -0.288 0.150 -2.771\ 2 5 5.269 -0.288 0.150 -2.725\ 2 5 4.233 -0.288 0.150 -3.391\ 2 5 4.949 -0.288 0.150 -2.901\ 5 5 2.686 0.150 0.150 2.086\ 5 5 6.100 0.150 0.150 1.225\ 5 5 4.494 0.150 0.150 1.663\ 5 5 6.180 0.150 0.150 1.209\ 5 5 5.665 0.150 0.150 1.319\ 5 5 2.660 0.150 0.150 2.106\ TOTAL ELECTROSTATIC ENERGY = 13.16628 kcal/mol\ \ TOTAL ENERGY = 97.58820 kcal/mol\ \ \ 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 1.529 1.482 4.539 0.047 0.670\ 2 2 0 1.347 1.333 9.505 0.014 0.138\ 1 1 0 1.540 1.508 4.258 0.032 0.291\ 1 1 0 1.537 1.508 4.258 0.029 0.243\ 1 5 0 1.089 1.093 4.766 -0.004 0.006\ 1 1 0 1.551 1.508 4.258 0.043 0.518\ 1 1 0 1.510 1.508 4.258 0.002 0.001\ 1 5 0 1.110 1.093 4.766 0.017 0.092\ 1 1 0 1.539 1.508 4.258 0.031 0.271\ 2 1 0 1.484 1.482 4.539 0.002 0.002\ 1 5 0 1.107 1.093 4.766 0.014 0.065\ 1 2 0 1.513 1.482 4.539 0.031 0.292\ 1 1 0 1.562 1.508 4.258 0.054 0.798\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 5 0 1.099 1.093 4.766 0.006 0.012\ 1 5 0 1.096 1.093 4.766 0.003 0.004\ 1 2 0 1.534 1.482 4.539 0.052 0.792\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.093 1.093 4.766 0.000 0.000\ 2 2 0 1.354 1.333 9.505 0.021 0.279\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.080 1.083 5.170 -0.003 0.004\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ TOTAL BOND STRETCHING ENERGY = 4.49060 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 0 107.400 122.141 0.672 -14.741 3.532\ 1 2 5 0 125.550 120.108 0.446 5.442 0.279\ 2 2 5 0 126.637 121.004 0.535 5.633 0.357\ 2 1 1 0 102.373 109.445 0.736 -7.072 0.847\ 2 1 1 0 95.089 109.445 0.736 -14.356 3.659\ 2 1 5 0 115.213 110.292 0.632 4.921 0.324\ 1 1 1 0 104.945 109.608 0.851 -4.663 0.419\ 1 1 5 0 118.331 110.549 0.636 7.782 0.798\ 1 1 5 0 117.489 110.549 0.636 6.940 0.639\ 1 1 1 0 102.119 109.608 0.851 -7.489 1.101\ 1 1 1 0 133.290 109.608 0.851 23.682 8.728\ 1 1 5 0 105.649 110.549 0.636 -4.900 0.346\ 1 1 1 0 100.944 109.608 0.851 -8.664 1.485\ 1 1 5 0 111.290 110.549 0.636 0.741 0.008\ 1 1 5 0 102.862 110.549 0.636 -7.687 0.868\ 1 1 1 0 101.224 109.608 0.851 -8.384 1.388\ 1 1 2 0 97.582 109.445 0.736 -11.863 2.459\ 1 1 5 0 111.838 110.549 0.636 1.289 0.023\ 1 1 2 0 140.632 109.445 0.736 31.187 12.267\ 1 1 5 0 103.186 110.549 0.636 -7.363 0.795\ 2 1 5 0 101.342 110.292 0.632 -8.950 1.179\ 2 2 1 0 107.767 122.141 0.672 -14.374 3.350\ 2 2 5 0 126.634 121.004 0.535 5.630 0.357\ 1 2 5 0 125.598 120.108 0.446 5.490 0.283\ 1 1 2 0 115.279 109.445 0.736 5.834 0.527\ 1 1 1 0 95.422 109.608 0.851 -14.186 4.127\ 1 1 5 0 116.372 110.549 0.636 5.823 0.453\ 2 1 1 0 96.860 109.445 0.736 -12.585 2.780\ 2 1 5 0 115.616 110.292 0.632 5.324 0.378\ 1 1 5 0 113.507 110.549 0.636 2.958 0.119\ 1 1 1 0 94.223 109.608 0.851 -15.385 4.891\ 1 1 5 0 113.874 110.549 0.636 3.325 0.151\ 1 1 5 0 112.953 110.549 0.636 2.404 0.079\ 1 1 5 0 113.230 110.549 0.636 2.681 0.098\ 1 1 5 0 114.358 110.549 0.636 3.809 0.197\ 5 1 5 0 107.923 108.836 0.516 -0.913 0.009\ 1 1 2 0 96.276 109.445 0.736 -13.169 3.056\ 1 1 5 0 114.393 110.549 0.636 3.844 0.200\ 1 1 5 0 111.893 110.549 0.636 1.344 0.025\ 2 1 5 0 111.600 110.292 0.632 1.308 0.023\ 2 1 5 0 111.711 110.292 0.632 1.419 0.028\ 5 1 5 0 110.330 108.836 0.516 1.494 0.025\ 1 2 2 0 111.754 122.141 0.672 -10.387 1.705\ 1 2 5 0 123.202 120.108 0.446 3.094 0.092\ 2 2 5 0 125.012 121.004 0.535 4.008 0.183\ 1 2 2 0 106.822 122.141 0.672 -15.319 3.828\ 1 2 5 0 126.292 120.108 0.446 6.184 0.358\ 2 2 5 0 126.095 121.004 0.535 5.091 0.293\ TOTAL ANGLE BENDING ENERGY = 69.11979 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 0 107.400 -14.741 0.203 0.207 -0.467\ 1 2 5 0 125.550 5.442 0.215 0.128 0.134\ 2 2 5 0 126.637 5.633 0.207 0.157 0.035\ 2 1 1 0 102.373 -7.072 0.197 0.136 -0.243\ 2 1 1 0 95.089 -14.356 0.197 0.136 -0.479\ 2 1 5 0 115.213 4.921 0.234 0.088 0.133\ 1 1 1 0 104.945 -4.663 0.206 0.206 -0.147\ 1 1 5 0 118.331 7.782 0.227 0.070 0.136\ 1 1 5 0 117.489 6.940 0.227 0.070 0.110\ 1 1 1 0 102.119 -7.489 0.206 0.206 -0.290\ 1 1 1 0 133.290 23.682 0.206 0.206 0.411\ 1 1 5 0 105.649 -4.900 0.227 0.070 -0.103\ 1 1 1 0 100.944 -8.664 0.206 0.206 -0.200\ 1 1 5 0 111.290 0.741 0.227 0.070 0.020\ 1 1 5 0 102.862 -7.687 0.227 0.070 -0.030\ 1 1 1 0 101.224 -8.384 0.206 0.206 -0.319\ 1 1 2 0 97.582 -11.863 0.136 0.197 -0.188\ 1 1 5 0 111.838 1.289 0.227 0.070 0.035\ 1 1 2 0 140.632 31.187 0.136 0.197 0.364\ 1 1 5 0 103.186 -7.363 0.227 0.070 -0.147\ 2 1 5 0 101.342 -8.950 0.234 0.088 -0.040\ 2 2 1 0 107.767 -14.374 0.207 0.203 -0.333\ 2 2 5 0 126.634 5.630 0.207 0.157 0.034\ 1 2 5 0 125.598 5.490 0.215 0.128 0.085\ 1 1 2 0 115.279 5.834 0.136 0.197 0.150\ 1 1 1 0 95.422 -14.186 0.206 0.206 -0.620\ 1 1 5 0 116.372 5.823 0.227 0.070 0.099\ 2 1 1 0 96.860 -12.585 0.197 0.136 -0.423\ 2 1 5 0 115.616 5.324 0.234 0.088 0.094\ 1 1 5 0 113.507 2.958 0.227 0.070 0.090\ 1 1 1 0 94.223 -15.385 0.206 0.206 -0.659\ 1 1 5 0 113.874 3.325 0.227 0.070 0.058\ 1 1 5 0 112.953 2.404 0.227 0.070 0.041\ 1 1 5 0 113.230 2.681 0.227 0.070 0.085\ 1 1 5 0 114.358 3.809 0.227 0.070 0.119\ 5 1 5 0 107.923 -0.913 0.115 0.115 -0.002\ 1 1 2 0 96.276 -13.169 0.136 0.197 -0.346\ 1 1 5 0 114.393 3.844 0.227 0.070 0.004\ 1 1 5 0 111.893 1.344 0.227 0.070 0.001\ 2 1 5 0 111.600 1.308 0.234 0.088 0.040\ 2 1 5 0 111.711 1.419 0.234 0.088 0.043\ 5 1 5 0 110.330 1.494 0.115 0.115 0.000\ 1 2 2 0 111.754 -10.387 0.203 0.207 -0.386\ 1 2 5 0 123.202 3.094 0.215 0.128 0.085\ 2 2 5 0 125.012 4.008 0.207 0.157 0.040\ 1 2 2 0 106.822 -15.319 0.203 0.207 -0.183\ 1 2 5 0 126.292 6.184 0.215 0.128 0.001\ 2 2 5 0 126.095 5.091 0.207 0.157 0.047\ TOTAL STRETCH BENDING ENERGY = -3.11242 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 -65.825 -0.494 0.274 -0.630 -0.135\ 1 1 2 5 0 107.183 0.075 0.000 0.358 0.346\ 1 1 2 2 5 40.710 0.000 0.000 -0.650 -0.152\ 1 1 2 5 0 -146.282 0.075 0.000 0.358 0.220\ 5 1 2 2 0 164.361 0.501 -0.410 -0.535 -0.105\ 5 1 2 5 0 -22.630 -0.523 -0.228 0.208 -0.393\ 1 2 2 1 5 -5.332 0.000 12.000 0.000 0.104\ 1 2 2 5 0 -178.243 0.000 12.000 0.000 0.011\ 5 2 2 1 0 174.945 0.000 12.000 0.000 0.093\ 5 2 2 5 0 2.034 0.000 12.000 0.000 0.015\ 2 1 1 1 0 84.237 -0.295 0.438 0.584 0.476\ 2 1 1 1 0 -157.792 -0.295 0.438 0.584 0.228\ 2 1 1 5 0 -32.238 0.321 -0.411 0.144 0.243\ 1 1 1 1 5 -14.537 0.144 -0.547 1.126 1.078\ 1 1 1 1 0 103.434 0.103 0.681 0.332 0.957\ 1 1 1 5 0 -131.012 0.639 -0.630 0.264 -0.006\ 5 1 1 1 0 -147.904 0.639 -0.630 0.264 0.017\ 5 1 1 1 0 -29.932 0.639 -0.630 0.264 0.572\ 5 1 1 5 0 95.622 0.284 -1.386 0.314 -1.042\ 1 1 1 2 5 -56.858 0.200 -0.800 1.500 -0.396\ 1 1 1 1 5 47.407 0.144 -0.547 1.126 -0.058\ 1 1 1 5 0 -178.758 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 60.864 0.321 -0.411 0.144 -0.075\ 5 1 1 1 0 165.130 0.639 -0.630 0.264 0.007\ 5 1 1 5 0 -61.035 0.284 -1.386 0.314 -0.850\ 5 1 1 2 0 -175.569 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -71.304 0.639 -0.630 0.264 -0.121\ 5 1 1 5 0 62.531 0.284 -1.386 0.314 -0.882\ 1 1 1 1 5 -25.137 0.144 -0.547 1.126 0.743\ 1 1 1 2 0 -170.375 -0.295 0.438 0.584 0.046\ 1 1 1 5 0 84.135 0.639 -0.630 0.264 -0.179\ 1 1 1 1 0 -164.235 0.103 0.681 0.332 0.106\ 1 1 1 2 5 50.528 0.200 -0.800 1.500 -0.223\ 1 1 1 5 0 -54.963 0.639 -0.630 0.264 0.085\ 5 1 1 1 0 87.182 0.639 -0.630 0.264 -0.181\ 5 1 1 2 0 -58.056 0.321 -0.411 0.144 -0.050\ 5 1 1 5 0 -163.546 0.284 -1.386 0.314 -0.051\ 1 1 1 2 0 -162.549 -0.295 0.438 0.584 0.146\ 1 1 1 5 0 -45.387 0.639 -0.630 0.264 0.261\ 1 1 1 5 0 81.010 0.639 -0.630 0.264 -0.173\ 1 1 1 2 5 -44.130 0.200 -0.800 1.500 0.028\ 1 1 1 5 0 73.032 0.639 -0.630 0.264 -0.134\ 1 1 1 5 0 -160.571 0.639 -0.630 0.264 0.011\ 5 1 1 2 0 70.924 0.321 -0.411 0.144 -0.143\ 5 1 1 5 0 -171.914 0.284 -1.386 0.314 -0.012\ 5 1 1 5 0 -45.517 0.284 -1.386 0.314 -0.421\ 1 1 1 2 0 -45.474 -0.295 0.438 0.584 0.052\ 1 1 1 1 5 54.751 0.144 -0.547 1.126 -0.230\ 1 1 1 5 0 174.371 0.639 -0.630 0.264 0.001\ 2 1 1 2 0 71.522 0.000 0.000 0.300 0.026\ 2 1 1 1 0 171.747 -0.295 0.438 0.584 0.034\ 2 1 1 5 0 -68.633 0.321 -0.411 0.144 -0.130\ 5 1 1 2 0 -161.322 0.321 -0.411 0.144 -0.002\ 5 1 1 1 0 -61.097 0.639 -0.630 0.264 -0.009\ 5 1 1 5 0 58.523 0.284 -1.386 0.314 -0.791\ 2 2 1 1 5 -35.740 0.000 0.000 -0.650 -0.229\ 2 2 1 1 0 -153.890 -0.494 0.274 -0.630 -0.223\ 2 2 1 5 0 78.430 0.501 -0.410 -0.535 -0.208\ 5 2 1 1 0 153.993 0.075 0.000 0.358 0.146\ 5 2 1 1 0 35.842 0.075 0.000 0.358 0.193\ 5 2 1 5 0 -91.838 -0.523 -0.228 0.208 -0.367\ 1 1 2 2 0 67.653 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -112.621 0.075 0.000 0.358 0.368\ 1 1 2 2 5 -31.674 0.000 0.000 -0.650 -0.297\ 1 1 2 5 0 148.053 0.075 0.000 0.358 0.203\ 5 1 2 2 0 -151.886 0.501 -0.410 -0.535 -0.303\ 5 1 2 5 0 27.841 -0.523 -0.228 0.208 -0.427\ 1 1 1 1 5 -61.640 0.144 -0.547 1.126 -0.315\ 1 1 1 2 5 54.684 0.200 -0.800 1.500 -0.346\ 1 1 1 5 0 176.499 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 -179.891 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.567 0.321 -0.411 0.144 -0.096\ 5 1 1 5 0 58.248 0.284 -1.386 0.314 -0.785\ 5 1 1 1 0 55.919 0.639 -0.630 0.264 0.069\ 5 1 1 2 0 172.244 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -65.941 0.284 -1.386 0.314 -0.948\ 1 1 2 2 5 23.561 0.000 0.000 -0.650 -0.433\ 1 1 2 5 0 -154.492 0.075 0.000 0.358 0.141\ 5 1 2 2 0 -95.807 0.501 -0.410 -0.535 -0.528\ 5 1 2 5 0 86.140 -0.523 -0.228 0.208 -0.423\ 5 1 2 2 0 140.148 0.501 -0.410 -0.535 -0.510\ 5 1 2 5 0 -37.905 -0.523 -0.228 0.208 -0.492\ 1 2 2 1 5 8.387 0.000 12.000 0.000 0.255\ 1 2 2 5 0 178.680 0.000 12.000 0.000 0.006\ 5 2 2 1 0 -173.602 0.000 12.000 0.000 0.149\ 5 2 2 5 0 -3.309 0.000 12.000 0.000 0.040\ TOTAL TORSIONAL ENERGY = -6.52441 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 -5.684 0.013 0.009\ 5 2 2 1 0 6.763 0.013 0.013\ 1 2 5 2 0 6.670 0.013 0.013\ 2 2 1 5 0 0.222 0.013 0.000\ 5 2 1 2 0 -0.260 0.013 0.000\ 2 2 5 1 0 -0.264 0.013 0.000\ 1 2 2 5 0 1.629 0.013 0.001\ 5 2 2 1 0 -1.847 0.013 0.001\ 1 2 5 2 0 -1.808 0.013 0.001\ 1 2 2 5 0 7.831 0.013 0.017\ 5 2 2 1 0 -9.288 0.013 0.025\ 1 2 5 2 0 -9.312 0.013 0.025\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.10441 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.981 4.075 0.067 1.420\ 2 1 3.861 4.075 0.067 -0.058\ 2 2 4.499 4.193 0.068 -0.058\ 2 2 4.056 4.193 0.068 -0.065\ 2 5 2.317 3.793 0.025 3.130\ 2 5 3.774 3.793 0.025 -0.025\ 2 5 3.252 3.793 0.025 0.029\ 2 5 2.515 3.793 0.025 1.511\ 2 5 3.289 3.793 0.025 0.018\ 2 5 4.445 3.793 0.025 -0.014\ 2 5 4.235 3.793 0.025 -0.018\ 2 5 5.488 3.793 0.025 -0.004\ 2 5 4.788 3.793 0.025 -0.009\ 1 2 3.783 4.075 0.067 -0.047\ 1 2 3.617 4.075 0.067 0.003\ 1 5 2.869 3.599 0.028 0.177\ 1 5 3.296 3.599 0.028 -0.015\ 1 5 3.128 3.599 0.028 0.018\ 1 5 3.282 3.599 0.028 -0.013\ 1 5 3.376 3.599 0.028 -0.022\ 1 5 4.809 3.599 0.028 -0.008\ 1 5 4.555 3.599 0.028 -0.011\ 1 2 2.729 4.075 0.067 3.704\ 1 5 3.411 3.599 0.028 -0.024\ 1 5 3.431 3.599 0.028 -0.025\ 1 5 2.801 3.599 0.028 0.260\ 1 5 3.671 3.599 0.028 -0.028\ 1 5 3.162 3.599 0.028 0.009\ 1 5 3.282 3.599 0.028 -0.013\ 1 5 3.308 3.599 0.028 -0.017\ 1 5 3.370 3.599 0.028 -0.022\ 1 5 3.323 3.599 0.028 -0.018\ 1 5 2.508 3.599 0.028 1.040\ 1 5 2.741 3.599 0.028 0.355\ 1 5 3.339 3.599 0.028 -0.020\ 1 5 3.387 3.599 0.028 -0.023\ 1 5 3.973 3.599 0.028 -0.022\ 1 5 3.329 3.599 0.028 -0.019\ 2 1 4.214 4.075 0.067 -0.064\ 2 2 4.435 4.193 0.068 -0.061\ 2 2 3.612 4.193 0.068 0.067\ 2 5 3.287 3.793 0.025 0.019\ 2 5 2.695 3.793 0.025 0.737\ 2 5 3.430 3.793 0.025 -0.008\ 2 5 2.581 3.793 0.025 1.170\ 2 5 3.323 3.793 0.025 0.010\ 2 5 4.794 3.793 0.025 -0.009\ 2 5 4.814 3.793 0.025 -0.009\ 2 5 5.430 3.793 0.025 -0.004\ 2 5 4.100 3.793 0.025 -0.021\ 1 1 3.653 3.938 0.068 -0.047\ 1 2 3.782 4.075 0.067 -0.046\ 1 5 3.318 3.599 0.028 -0.018\ 1 5 2.876 3.599 0.028 0.170\ 1 5 3.979 3.599 0.028 -0.021\ 1 5 4.522 3.599 0.028 -0.011\ 1 5 3.368 3.599 0.028 -0.022\ 1 5 4.826 3.599 0.028 -0.008\ 1 5 3.363 3.599 0.028 -0.021\ 1 1 3.606 3.938 0.068 -0.036\ 1 2 4.299 4.075 0.067 -0.060\ 1 2 3.773 4.075 0.067 -0.045\ 1 5 3.229 3.599 0.028 -0.005\ 1 5 2.391 3.599 0.028 1.690\ 1 5 3.647 3.599 0.028 -0.028\ 1 5 4.386 3.599 0.028 -0.013\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.258 3.599 0.028 -0.010\ 1 5 5.377 3.599 0.028 -0.004\ 1 5 4.539 3.599 0.028 -0.011\ 1 5 3.140 3.599 0.028 0.015\ 1 5 2.562 3.599 0.028 0.824\ 1 5 4.541 3.599 0.028 -0.011\ 1 5 4.652 3.599 0.028 -0.009\ 1 5 3.561 3.599 0.028 -0.028\ 1 5 5.114 3.599 0.028 -0.005\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 3.438 3.599 0.028 -0.026\ 2 5 4.409 3.793 0.025 -0.015\ 2 5 2.474 3.793 0.025 1.763\ 2 5 2.584 3.793 0.025 1.155\ 2 5 4.465 3.793 0.025 -0.014\ 2 5 5.383 3.793 0.025 -0.005\ 2 5 4.298 3.793 0.025 -0.017\ 2 5 5.131 3.793 0.025 -0.006\ 2 5 5.218 3.793 0.025 -0.006\ 2 5 4.498 3.793 0.025 -0.013\ 2 5 2.499 3.793 0.025 1.603\ 2 5 3.350 3.793 0.025 0.004\ 2 5 4.800 3.793 0.025 -0.009\ 2 5 3.904 3.793 0.025 -0.024\ 2 5 2.969 3.793 0.025 0.208\ 2 5 3.244 3.793 0.025 0.031\ 2 5 4.182 3.793 0.025 -0.019\ 2 5 4.898 3.793 0.025 -0.008\ 5 5 2.795 2.970 0.022 -0.018\ 5 5 3.666 2.970 0.022 -0.009\ 5 5 4.294 2.970 0.022 -0.004\ 5 5 2.679 2.970 0.022 -0.006\ 5 5 2.672 2.970 0.022 -0.005\ 5 5 3.307 2.970 0.022 -0.016\ 5 5 3.366 2.970 0.022 -0.015\ 5 5 4.298 2.970 0.022 -0.004\ 5 5 2.649 2.970 0.022 -0.001\ 5 5 5.359 2.970 0.022 -0.001\ 5 5 5.498 2.970 0.022 -0.001\ 5 5 3.124 2.970 0.022 -0.020\ 5 5 3.901 2.970 0.022 -0.007\ 5 5 4.088 2.970 0.022 -0.005\ 5 5 3.800 2.970 0.022 -0.008\ 5 5 3.029 2.970 0.022 -0.021\ 5 5 2.312 2.970 0.022 0.199\ 5 5 3.429 2.970 0.022 -0.013\ 5 5 2.814 2.970 0.022 -0.019\ 5 5 3.322 2.970 0.022 -0.016\ 5 5 3.379 2.970 0.022 -0.014\ 5 5 2.489 2.970 0.022 0.050\ 5 5 3.418 2.970 0.022 -0.014\ 5 5 2.099 2.970 0.022 0.688\ 5 5 2.480 2.970 0.022 0.054\ 5 5 3.645 2.970 0.022 -0.010\ 5 5 4.279 2.970 0.022 -0.004\ 5 5 4.805 2.970 0.022 -0.002\ 5 5 3.556 2.970 0.022 -0.011\ 5 5 2.734 2.970 0.022 -0.013\ 5 5 2.620 2.970 0.022 0.004\ 5 5 2.680 2.970 0.022 -0.007\ 5 5 4.755 2.970 0.022 -0.002\ 5 5 5.484 2.970 0.022 -0.001\ 5 5 2.653 2.970 0.022 -0.002\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 5.454 2.970 0.022 -0.001\ 5 5 3.587 2.970 0.022 -0.011\ 5 5 4.672 2.970 0.022 -0.002\ 5 5 5.356 2.970 0.022 -0.001\ 5 5 3.414 2.970 0.022 -0.014\ 5 5 3.333 2.970 0.022 -0.015\ 5 5 6.463 2.970 0.022 -0.000\ 5 5 5.495 2.970 0.022 -0.001\ 5 5 3.278 2.970 0.022 -0.017\ 5 5 4.428 2.970 0.022 -0.003\ 5 5 4.310 2.970 0.022 -0.004\ 5 5 4.265 2.970 0.022 -0.004\ 5 5 5.331 2.970 0.022 -0.001\ 5 5 4.688 2.970 0.022 -0.002\ 5 5 5.770 2.970 0.022 -0.001\ 5 5 5.181 2.970 0.022 -0.001\ 5 5 2.850 2.970 0.022 -0.020\ 5 5 3.971 2.970 0.022 -0.006\ 5 5 5.675 2.970 0.022 -0.001\ 5 5 4.665 2.970 0.022 -0.002\ 5 5 2.608 2.970 0.022 0.007\ 5 5 4.232 2.970 0.022 -0.004\ 5 5 2.636 2.970 0.022 0.001\ 5 5 6.049 2.970 0.022 -0.000\ 5 5 4.443 2.970 0.022 -0.003\ 5 5 6.129 2.970 0.022 -0.000\ 5 5 5.614 2.970 0.022 -0.001\ 5 5 2.610 2.970 0.022 0.007\ TOTAL VAN DER WAALS ENERGY = 20.34362 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\ -----------------------------------------------------\ 2 1 3.031 -0.288 0.138 -3.273\ 2 1 3.911 -0.288 0.138 -2.536\ 2 2 4.549 -0.288 -0.288 6.063\ 2 2 4.106 -0.288 -0.288 6.717\ 2 5 5.538 -0.288 0.150 -2.592\ 2 5 4.838 -0.288 0.150 -2.967\ 1 2 3.833 0.138 -0.288 -2.588\ 1 2 3.667 0.138 -0.288 -2.705\ 1 5 3.426 0.138 0.150 1.507\ 1 5 4.859 0.138 0.150 1.417\ 1 5 4.605 0.138 0.150 1.495\ 1 5 3.437 0.138 0.150 1.502\ 1 5 4.023 0.138 0.150 1.711\ 1 5 3.379 0.138 0.150 1.528\ 2 1 4.264 -0.288 0.138 -3.102\ 2 2 4.485 -0.288 -0.288 6.149\ 2 2 3.662 -0.288 -0.288 5.649\ 2 5 5.480 -0.288 0.150 -2.620\ 2 5 4.150 -0.288 0.150 -3.459\ 1 1 3.703 0.138 0.138 1.284\ 1 2 3.832 0.138 -0.288 -2.589\ 1 5 3.418 0.138 0.150 1.511\ 1 5 4.876 0.138 0.150 1.412\ 1 5 3.413 0.138 0.150 1.513\ 1 5 5.164 0.138 0.150 1.333\ 1 5 4.570 0.138 0.150 1.506\ 1 5 3.488 0.138 0.150 1.480\ 2 5 5.181 -0.288 0.150 -2.771\ 2 5 5.268 -0.288 0.150 -2.725\ 2 5 4.232 -0.288 0.150 -3.392\ 2 5 4.948 -0.288 0.150 -2.901\ 5 5 2.686 0.150 0.150 2.086\ 5 5 6.099 0.150 0.150 1.225\ 5 5 4.493 0.150 0.150 1.663\ 5 5 6.179 0.150 0.150 1.209\ 5 5 5.664 0.150 0.150 1.319\ 5 5 2.660 0.150 0.150 2.106\ TOTAL ELECTROSTATIC ENERGY = 13.16655 kcal/mol\ \ TOTAL ENERGY = 97.58815 kcal/mol\ \ 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 1.529 1.482 4.539 0.047 0.670\ 2 2 0 1.347 1.333 9.505 0.014 0.138\ 1 1 0 1.540 1.508 4.258 0.032 0.291\ 1 1 0 1.537 1.508 4.258 0.029 0.243\ 1 5 0 1.089 1.093 4.766 -0.004 0.006\ 1 1 0 1.551 1.508 4.258 0.043 0.518\ 1 1 0 1.510 1.508 4.258 0.002 0.001\ 1 5 0 1.110 1.093 4.766 0.017 0.092\ 1 1 0 1.539 1.508 4.258 0.031 0.271\ 2 1 0 1.484 1.482 4.539 0.002 0.002\ 1 5 0 1.107 1.093 4.766 0.014 0.065\ 1 2 0 1.513 1.482 4.539 0.031 0.292\ 1 1 0 1.562 1.508 4.258 0.054 0.798\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 5 0 1.099 1.093 4.766 0.006 0.012\ 1 5 0 1.096 1.093 4.766 0.003 0.004\ 1 2 0 1.534 1.482 4.539 0.052 0.792\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.093 1.093 4.766 0.000 0.000\ 2 2 0 1.354 1.333 9.505 0.021 0.279\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.080 1.083 5.170 -0.003 0.004\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ TOTAL BOND STRETCHING ENERGY = 4.49060 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 0 107.400 122.141 0.672 -14.741 3.532\ 1 2 5 0 125.550 120.108 0.446 5.442 0.279\ 2 2 5 0 126.637 121.004 0.535 5.633 0.357\ 2 1 1 0 102.373 109.445 0.736 -7.072 0.847\ 2 1 1 0 95.089 109.445 0.736 -14.356 3.659\ 2 1 5 0 115.213 110.292 0.632 4.921 0.324\ 1 1 1 0 104.945 109.608 0.851 -4.663 0.419\ 1 1 5 0 118.331 110.549 0.636 7.782 0.798\ 1 1 5 0 117.489 110.549 0.636 6.940 0.639\ 1 1 1 0 102.119 109.608 0.851 -7.489 1.101\ 1 1 1 0 133.290 109.608 0.851 23.682 8.728\ 1 1 5 0 105.649 110.549 0.636 -4.900 0.346\ 1 1 1 0 100.944 109.608 0.851 -8.664 1.485\ 1 1 5 0 111.290 110.549 0.636 0.741 0.008\ 1 1 5 0 102.862 110.549 0.636 -7.687 0.868\ 1 1 1 0 101.224 109.608 0.851 -8.384 1.388\ 1 1 2 0 97.582 109.445 0.736 -11.863 2.459\ 1 1 5 0 111.838 110.549 0.636 1.289 0.023\ 1 1 2 0 140.632 109.445 0.736 31.187 12.267\ 1 1 5 0 103.186 110.549 0.636 -7.363 0.795\ 2 1 5 0 101.342 110.292 0.632 -8.950 1.179\ 2 2 1 0 107.767 122.141 0.672 -14.374 3.350\ 2 2 5 0 126.634 121.004 0.535 5.630 0.357\ 1 2 5 0 125.598 120.108 0.446 5.490 0.283\ 1 1 2 0 115.279 109.445 0.736 5.834 0.527\ 1 1 1 0 95.422 109.608 0.851 -14.186 4.127\ 1 1 5 0 116.372 110.549 0.636 5.823 0.453\ 2 1 1 0 96.860 109.445 0.736 -12.585 2.780\ 2 1 5 0 115.616 110.292 0.632 5.324 0.378\ 1 1 5 0 113.507 110.549 0.636 2.958 0.119\ 1 1 1 0 94.223 109.608 0.851 -15.385 4.891\ 1 1 5 0 113.874 110.549 0.636 3.325 0.151\ 1 1 5 0 112.953 110.549 0.636 2.404 0.079\ 1 1 5 0 113.230 110.549 0.636 2.681 0.098\ 1 1 5 0 114.358 110.549 0.636 3.809 0.197\ 5 1 5 0 107.923 108.836 0.516 -0.913 0.009\ 1 1 2 0 96.276 109.445 0.736 -13.169 3.056\ 1 1 5 0 114.393 110.549 0.636 3.844 0.200\ 1 1 5 0 111.893 110.549 0.636 1.344 0.025\ 2 1 5 0 111.600 110.292 0.632 1.308 0.023\ 2 1 5 0 111.711 110.292 0.632 1.419 0.028\ 5 1 5 0 110.330 108.836 0.516 1.494 0.025\ 1 2 2 0 111.754 122.141 0.672 -10.387 1.705\ 1 2 5 0 123.202 120.108 0.446 3.094 0.092\ 2 2 5 0 125.012 121.004 0.535 4.008 0.183\ 1 2 2 0 106.822 122.141 0.672 -15.319 3.828\ 1 2 5 0 126.292 120.108 0.446 6.184 0.358\ 2 2 5 0 126.095 121.004 0.535 5.091 0.293\ TOTAL ANGLE BENDING ENERGY = 69.11979 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 0 107.400 -14.741 0.203 0.207 -0.467\ 1 2 5 0 125.550 5.442 0.215 0.128 0.134\ 2 2 5 0 126.637 5.633 0.207 0.157 0.035\ 2 1 1 0 102.373 -7.072 0.197 0.136 -0.243\ 2 1 1 0 95.089 -14.356 0.197 0.136 -0.479\ 2 1 5 0 115.213 4.921 0.234 0.088 0.133\ 1 1 1 0 104.945 -4.663 0.206 0.206 -0.147\ 1 1 5 0 118.331 7.782 0.227 0.070 0.136\ 1 1 5 0 117.489 6.940 0.227 0.070 0.110\ 1 1 1 0 102.119 -7.489 0.206 0.206 -0.290\ 1 1 1 0 133.290 23.682 0.206 0.206 0.411\ 1 1 5 0 105.649 -4.900 0.227 0.070 -0.103\ 1 1 1 0 100.944 -8.664 0.206 0.206 -0.200\ 1 1 5 0 111.290 0.741 0.227 0.070 0.020\ 1 1 5 0 102.862 -7.687 0.227 0.070 -0.030\ 1 1 1 0 101.224 -8.384 0.206 0.206 -0.319\ 1 1 2 0 97.582 -11.863 0.136 0.197 -0.188\ 1 1 5 0 111.838 1.289 0.227 0.070 0.035\ 1 1 2 0 140.632 31.187 0.136 0.197 0.364\ 1 1 5 0 103.186 -7.363 0.227 0.070 -0.147\ 2 1 5 0 101.342 -8.950 0.234 0.088 -0.040\ 2 2 1 0 107.767 -14.374 0.207 0.203 -0.333\ 2 2 5 0 126.634 5.630 0.207 0.157 0.034\ 1 2 5 0 125.598 5.490 0.215 0.128 0.085\ 1 1 2 0 115.279 5.834 0.136 0.197 0.150\ 1 1 1 0 95.422 -14.186 0.206 0.206 -0.620\ 1 1 5 0 116.372 5.823 0.227 0.070 0.099\ 2 1 1 0 96.860 -12.585 0.197 0.136 -0.423\ 2 1 5 0 115.616 5.324 0.234 0.088 0.094\ 1 1 5 0 113.507 2.958 0.227 0.070 0.090\ 1 1 1 0 94.223 -15.385 0.206 0.206 -0.659\ 1 1 5 0 113.874 3.325 0.227 0.070 0.058\ 1 1 5 0 112.953 2.404 0.227 0.070 0.041\ 1 1 5 0 113.230 2.681 0.227 0.070 0.085\ 1 1 5 0 114.358 3.809 0.227 0.070 0.119\ 5 1 5 0 107.923 -0.913 0.115 0.115 -0.002\ 1 1 2 0 96.276 -13.169 0.136 0.197 -0.346\ 1 1 5 0 114.393 3.844 0.227 0.070 0.004\ 1 1 5 0 111.893 1.344 0.227 0.070 0.001\ 2 1 5 0 111.600 1.308 0.234 0.088 0.040\ 2 1 5 0 111.711 1.419 0.234 0.088 0.043\ 5 1 5 0 110.330 1.494 0.115 0.115 0.000\ 1 2 2 0 111.754 -10.387 0.203 0.207 -0.386\ 1 2 5 0 123.202 3.094 0.215 0.128 0.085\ 2 2 5 0 125.012 4.008 0.207 0.157 0.040\ 1 2 2 0 106.822 -15.319 0.203 0.207 -0.183\ 1 2 5 0 126.292 6.184 0.215 0.128 0.001\ 2 2 5 0 126.095 5.091 0.207 0.157 0.047\ TOTAL STRETCH BENDING ENERGY = -3.11242 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 -65.825 -0.494 0.274 -0.630 -0.135\ 1 1 2 5 0 107.183 0.075 0.000 0.358 0.346\ 1 1 2 2 5 40.710 0.000 0.000 -0.650 -0.152\ 1 1 2 5 0 -146.282 0.075 0.000 0.358 0.220\ 5 1 2 2 0 164.361 0.501 -0.410 -0.535 -0.105\ 5 1 2 5 0 -22.630 -0.523 -0.228 0.208 -0.393\ 1 2 2 1 5 -5.332 0.000 12.000 0.000 0.104\ 1 2 2 5 0 -178.243 0.000 12.000 0.000 0.011\ 5 2 2 1 0 174.945 0.000 12.000 0.000 0.093\ 5 2 2 5 0 2.034 0.000 12.000 0.000 0.015\ 2 1 1 1 0 84.237 -0.295 0.438 0.584 0.476\ 2 1 1 1 0 -157.792 -0.295 0.438 0.584 0.228\ 2 1 1 5 0 -32.238 0.321 -0.411 0.144 0.243\ 1 1 1 1 5 -14.537 0.144 -0.547 1.126 1.078\ 1 1 1 1 0 103.434 0.103 0.681 0.332 0.957\ 1 1 1 5 0 -131.012 0.639 -0.630 0.264 -0.006\ 5 1 1 1 0 -147.904 0.639 -0.630 0.264 0.017\ 5 1 1 1 0 -29.932 0.639 -0.630 0.264 0.572\ 5 1 1 5 0 95.622 0.284 -1.386 0.314 -1.042\ 1 1 1 2 5 -56.858 0.200 -0.800 1.500 -0.396\ 1 1 1 1 5 47.407 0.144 -0.547 1.126 -0.058\ 1 1 1 5 0 -178.758 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 60.864 0.321 -0.411 0.144 -0.075\ 5 1 1 1 0 165.130 0.639 -0.630 0.264 0.007\ 5 1 1 5 0 -61.035 0.284 -1.386 0.314 -0.850\ 5 1 1 2 0 -175.569 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -71.304 0.639 -0.630 0.264 -0.121\ 5 1 1 5 0 62.531 0.284 -1.386 0.314 -0.882\ 1 1 1 1 5 -25.137 0.144 -0.547 1.126 0.743\ 1 1 1 2 0 -170.375 -0.295 0.438 0.584 0.046\ 1 1 1 5 0 84.135 0.639 -0.630 0.264 -0.179\ 1 1 1 1 0 -164.235 0.103 0.681 0.332 0.106\ 1 1 1 2 5 50.528 0.200 -0.800 1.500 -0.223\ 1 1 1 5 0 -54.963 0.639 -0.630 0.264 0.085\ 5 1 1 1 0 87.182 0.639 -0.630 0.264 -0.181\ 5 1 1 2 0 -58.056 0.321 -0.411 0.144 -0.050\ 5 1 1 5 0 -163.546 0.284 -1.386 0.314 -0.051\ 1 1 1 2 0 -162.549 -0.295 0.438 0.584 0.146\ 1 1 1 5 0 -45.387 0.639 -0.630 0.264 0.261\ 1 1 1 5 0 81.010 0.639 -0.630 0.264 -0.173\ 1 1 1 2 5 -44.130 0.200 -0.800 1.500 0.028\ 1 1 1 5 0 73.032 0.639 -0.630 0.264 -0.134\ 1 1 1 5 0 -160.571 0.639 -0.630 0.264 0.011\ 5 1 1 2 0 70.924 0.321 -0.411 0.144 -0.143\ 5 1 1 5 0 -171.914 0.284 -1.386 0.314 -0.012\ 5 1 1 5 0 -45.517 0.284 -1.386 0.314 -0.421\ 1 1 1 2 0 -45.474 -0.295 0.438 0.584 0.052\ 1 1 1 1 5 54.751 0.144 -0.547 1.126 -0.230\ 1 1 1 5 0 174.371 0.639 -0.630 0.264 0.001\ 2 1 1 2 0 71.522 0.000 0.000 0.300 0.026\ 2 1 1 1 0 171.747 -0.295 0.438 0.584 0.034\ 2 1 1 5 0 -68.633 0.321 -0.411 0.144 -0.130\ 5 1 1 2 0 -161.322 0.321 -0.411 0.144 -0.002\ 5 1 1 1 0 -61.097 0.639 -0.630 0.264 -0.009\ 5 1 1 5 0 58.523 0.284 -1.386 0.314 -0.791\ 2 2 1 1 5 -35.740 0.000 0.000 -0.650 -0.229\ 2 2 1 1 0 -153.890 -0.494 0.274 -0.630 -0.223\ 2 2 1 5 0 78.430 0.501 -0.410 -0.535 -0.208\ 5 2 1 1 0 153.993 0.075 0.000 0.358 0.146\ 5 2 1 1 0 35.842 0.075 0.000 0.358 0.193\ 5 2 1 5 0 -91.838 -0.523 -0.228 0.208 -0.367\ 1 1 2 2 0 67.653 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -112.621 0.075 0.000 0.358 0.368\ 1 1 2 2 5 -31.674 0.000 0.000 -0.650 -0.297\ 1 1 2 5 0 148.053 0.075 0.000 0.358 0.203\ 5 1 2 2 0 -151.886 0.501 -0.410 -0.535 -0.303\ 5 1 2 5 0 27.841 -0.523 -0.228 0.208 -0.427\ 1 1 1 1 5 -61.640 0.144 -0.547 1.126 -0.315\ 1 1 1 2 5 54.684 0.200 -0.800 1.500 -0.346\ 1 1 1 5 0 176.499 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 -179.891 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.567 0.321 -0.411 0.144 -0.096\ 5 1 1 5 0 58.248 0.284 -1.386 0.314 -0.785\ 5 1 1 1 0 55.919 0.639 -0.630 0.264 0.069\ 5 1 1 2 0 172.244 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -65.941 0.284 -1.386 0.314 -0.948\ 1 1 2 2 5 23.561 0.000 0.000 -0.650 -0.433\ 1 1 2 5 0 -154.492 0.075 0.000 0.358 0.141\ 5 1 2 2 0 -95.807 0.501 -0.410 -0.535 -0.528\ 5 1 2 5 0 86.140 -0.523 -0.228 0.208 -0.423\ 5 1 2 2 0 140.148 0.501 -0.410 -0.535 -0.510\ 5 1 2 5 0 -37.905 -0.523 -0.228 0.208 -0.492\ 1 2 2 1 5 8.387 0.000 12.000 0.000 0.255\ 1 2 2 5 0 178.680 0.000 12.000 0.000 0.006\ 5 2 2 1 0 -173.602 0.000 12.000 0.000 0.149\ 5 2 2 5 0 -3.309 0.000 12.000 0.000 0.040\ TOTAL TORSIONAL ENERGY = -6.52441 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 -5.684 0.013 0.009\ 5 2 2 1 0 6.763 0.013 0.013\ 1 2 5 2 0 6.670 0.013 0.013\ 2 2 1 5 0 0.222 0.013 0.000\ 5 2 1 2 0 -0.260 0.013 0.000\ 2 2 5 1 0 -0.264 0.013 0.000\ 1 2 2 5 0 1.629 0.013 0.001\ 5 2 2 1 0 -1.847 0.013 0.001\ 1 2 5 2 0 -1.808 0.013 0.001\ 1 2 2 5 0 7.831 0.013 0.017\ 5 2 2 1 0 -9.288 0.013 0.025\ 1 2 5 2 0 -9.312 0.013 0.025\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.10441 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.981 4.075 0.067 1.420\ 2 1 3.861 4.075 0.067 -0.058\ 2 2 4.499 4.193 0.068 -0.058\ 2 2 4.056 4.193 0.068 -0.065\ 2 5 2.317 3.793 0.025 3.130\ 2 5 3.774 3.793 0.025 -0.025\ 2 5 3.252 3.793 0.025 0.029\ 2 5 2.515 3.793 0.025 1.511\ 2 5 3.289 3.793 0.025 0.018\ 2 5 4.445 3.793 0.025 -0.014\ 2 5 4.235 3.793 0.025 -0.018\ 2 5 5.488 3.793 0.025 -0.004\ 2 5 4.788 3.793 0.025 -0.009\ 1 2 3.783 4.075 0.067 -0.047\ 1 2 3.617 4.075 0.067 0.003\ 1 5 2.869 3.599 0.028 0.177\ 1 5 3.296 3.599 0.028 -0.015\ 1 5 3.128 3.599 0.028 0.018\ 1 5 3.282 3.599 0.028 -0.013\ 1 5 3.376 3.599 0.028 -0.022\ 1 5 4.809 3.599 0.028 -0.008\ 1 5 4.555 3.599 0.028 -0.011\ 1 2 2.729 4.075 0.067 3.704\ 1 5 3.411 3.599 0.028 -0.024\ 1 5 3.431 3.599 0.028 -0.025\ 1 5 2.801 3.599 0.028 0.260\ 1 5 3.671 3.599 0.028 -0.028\ 1 5 3.162 3.599 0.028 0.009\ 1 5 3.282 3.599 0.028 -0.013\ 1 5 3.308 3.599 0.028 -0.017\ 1 5 3.370 3.599 0.028 -0.022\ 1 5 3.323 3.599 0.028 -0.018\ 1 5 2.508 3.599 0.028 1.040\ 1 5 2.741 3.599 0.028 0.355\ 1 5 3.339 3.599 0.028 -0.020\ 1 5 3.387 3.599 0.028 -0.023\ 1 5 3.973 3.599 0.028 -0.022\ 1 5 3.329 3.599 0.028 -0.019\ 2 1 4.214 4.075 0.067 -0.064\ 2 2 4.435 4.193 0.068 -0.061\ 2 2 3.612 4.193 0.068 0.067\ 2 5 3.287 3.793 0.025 0.019\ 2 5 2.695 3.793 0.025 0.737\ 2 5 3.430 3.793 0.025 -0.008\ 2 5 2.581 3.793 0.025 1.170\ 2 5 3.323 3.793 0.025 0.010\ 2 5 4.794 3.793 0.025 -0.009\ 2 5 4.814 3.793 0.025 -0.009\ 2 5 5.430 3.793 0.025 -0.004\ 2 5 4.100 3.793 0.025 -0.021\ 1 1 3.653 3.938 0.068 -0.047\ 1 2 3.782 4.075 0.067 -0.046\ 1 5 3.318 3.599 0.028 -0.018\ 1 5 2.876 3.599 0.028 0.170\ 1 5 3.979 3.599 0.028 -0.021\ 1 5 4.522 3.599 0.028 -0.011\ 1 5 3.368 3.599 0.028 -0.022\ 1 5 4.826 3.599 0.028 -0.008\ 1 5 3.363 3.599 0.028 -0.021\ 1 1 3.606 3.938 0.068 -0.036\ 1 2 4.299 4.075 0.067 -0.060\ 1 2 3.773 4.075 0.067 -0.045\ 1 5 3.229 3.599 0.028 -0.005\ 1 5 2.391 3.599 0.028 1.690\ 1 5 3.647 3.599 0.028 -0.028\ 1 5 4.386 3.599 0.028 -0.013\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.258 3.599 0.028 -0.010\ 1 5 5.377 3.599 0.028 -0.004\ 1 5 4.539 3.599 0.028 -0.011\ 1 5 3.140 3.599 0.028 0.015\ 1 5 2.562 3.599 0.028 0.824\ 1 5 4.541 3.599 0.028 -0.011\ 1 5 4.652 3.599 0.028 -0.009\ 1 5 3.561 3.599 0.028 -0.028\ 1 5 5.114 3.599 0.028 -0.005\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 3.438 3.599 0.028 -0.026\ 2 5 4.409 3.793 0.025 -0.015\ 2 5 2.474 3.793 0.025 1.763\ 2 5 2.584 3.793 0.025 1.155\ 2 5 4.465 3.793 0.025 -0.014\ 2 5 5.383 3.793 0.025 -0.005\ 2 5 4.298 3.793 0.025 -0.017\ 2 5 5.131 3.793 0.025 -0.006\ 2 5 5.218 3.793 0.025 -0.006\ 2 5 4.498 3.793 0.025 -0.013\ 2 5 2.499 3.793 0.025 1.603\ 2 5 3.350 3.793 0.025 0.004\ 2 5 4.800 3.793 0.025 -0.009\ 2 5 3.904 3.793 0.025 -0.024\ 2 5 2.969 3.793 0.025 0.208\ 2 5 3.244 3.793 0.025 0.031\ 2 5 4.182 3.793 0.025 -0.019\ 2 5 4.898 3.793 0.025 -0.008\ 5 5 2.795 2.970 0.022 -0.018\ 5 5 3.666 2.970 0.022 -0.009\ 5 5 4.294 2.970 0.022 -0.004\ 5 5 2.679 2.970 0.022 -0.006\ 5 5 2.672 2.970 0.022 -0.005\ 5 5 3.307 2.970 0.022 -0.016\ 5 5 3.366 2.970 0.022 -0.015\ 5 5 4.298 2.970 0.022 -0.004\ 5 5 2.649 2.970 0.022 -0.001\ 5 5 5.359 2.970 0.022 -0.001\ 5 5 5.498 2.970 0.022 -0.001\ 5 5 3.124 2.970 0.022 -0.020\ 5 5 3.901 2.970 0.022 -0.007\ 5 5 4.088 2.970 0.022 -0.005\ 5 5 3.800 2.970 0.022 -0.008\ 5 5 3.029 2.970 0.022 -0.021\ 5 5 2.312 2.970 0.022 0.199\ 5 5 3.429 2.970 0.022 -0.013\ 5 5 2.814 2.970 0.022 -0.019\ 5 5 3.322 2.970 0.022 -0.016\ 5 5 3.379 2.970 0.022 -0.014\ 5 5 2.489 2.970 0.022 0.050\ 5 5 3.418 2.970 0.022 -0.014\ 5 5 2.099 2.970 0.022 0.688\ 5 5 2.480 2.970 0.022 0.054\ 5 5 3.645 2.970 0.022 -0.010\ 5 5 4.279 2.970 0.022 -0.004\ 5 5 4.805 2.970 0.022 -0.002\ 5 5 3.556 2.970 0.022 -0.011\ 5 5 2.734 2.970 0.022 -0.013\ 5 5 2.620 2.970 0.022 0.004\ 5 5 2.680 2.970 0.022 -0.007\ 5 5 4.755 2.970 0.022 -0.002\ 5 5 5.484 2.970 0.022 -0.001\ 5 5 2.653 2.970 0.022 -0.002\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 5.454 2.970 0.022 -0.001\ 5 5 3.587 2.970 0.022 -0.011\ 5 5 4.672 2.970 0.022 -0.002\ 5 5 5.356 2.970 0.022 -0.001\ 5 5 3.414 2.970 0.022 -0.014\ 5 5 3.333 2.970 0.022 -0.015\ 5 5 6.463 2.970 0.022 -0.000\ 5 5 5.495 2.970 0.022 -0.001\ 5 5 3.278 2.970 0.022 -0.017\ 5 5 4.428 2.970 0.022 -0.003\ 5 5 4.310 2.970 0.022 -0.004\ 5 5 4.265 2.970 0.022 -0.004\ 5 5 5.331 2.970 0.022 -0.001\ 5 5 4.688 2.970 0.022 -0.002\ 5 5 5.770 2.970 0.022 -0.001\ 5 5 5.181 2.970 0.022 -0.001\ 5 5 2.850 2.970 0.022 -0.020\ 5 5 3.971 2.970 0.022 -0.006\ 5 5 5.675 2.970 0.022 -0.001\ 5 5 4.665 2.970 0.022 -0.002\ 5 5 2.608 2.970 0.022 0.007\ 5 5 4.232 2.970 0.022 -0.004\ 5 5 2.636 2.970 0.022 0.001\ 5 5 6.049 2.970 0.022 -0.000\ 5 5 4.443 2.970 0.022 -0.003\ 5 5 6.129 2.970 0.022 -0.000\ 5 5 5.614 2.970 0.022 -0.001\ 5 5 2.610 2.970 0.022 0.007\ TOTAL VAN DER WAALS ENERGY = 20.34362 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\ -----------------------------------------------------\ 2 1 3.031 -0.288 0.138 -3.273\ 2 1 3.911 -0.288 0.138 -2.536\ 2 2 4.549 -0.288 -0.288 6.063\ 2 2 4.106 -0.288 -0.288 6.717\ 2 5 5.538 -0.288 0.150 -2.592\ 2 5 4.838 -0.288 0.150 -2.967\ 1 2 3.833 0.138 -0.288 -2.588\ 1 2 3.667 0.138 -0.288 -2.705\ 1 5 3.426 0.138 0.150 1.507\ 1 5 4.859 0.138 0.150 1.417\ 1 5 4.605 0.138 0.150 1.495\ 1 5 3.437 0.138 0.150 1.502\ 1 5 4.023 0.138 0.150 1.711\ 1 5 3.379 0.138 0.150 1.528\ 2 1 4.264 -0.288 0.138 -3.102\ 2 2 4.485 -0.288 -0.288 6.149\ 2 2 3.662 -0.288 -0.288 5.649\ 2 5 5.480 -0.288 0.150 -2.620\ 2 5 4.150 -0.288 0.150 -3.459\ 1 1 3.703 0.138 0.138 1.284\ 1 2 3.832 0.138 -0.288 -2.589\ 1 5 3.418 0.138 0.150 1.511\ 1 5 4.876 0.138 0.150 1.412\ 1 5 3.413 0.138 0.150 1.513\ 1 5 5.164 0.138 0.150 1.333\ 1 5 4.570 0.138 0.150 1.506\ 1 5 3.488 0.138 0.150 1.480\ 2 5 5.181 -0.288 0.150 -2.771\ 2 5 5.268 -0.288 0.150 -2.725\ 2 5 4.232 -0.288 0.150 -3.392\ 2 5 4.948 -0.288 0.150 -2.901\ 5 5 2.686 0.150 0.150 2.086\ 5 5 6.099 0.150 0.150 1.225\ 5 5 4.493 0.150 0.150 1.663\ 5 5 6.179 0.150 0.150 1.209\ 5 5 5.664 0.150 0.150 1.319\ 5 5 2.660 0.150 0.150 2.106\ TOTAL ELECTROSTATIC ENERGY = 13.16655 kcal/mol\ \ TOTAL ENERGY = 97.58815 kcal/mol\ \ \ 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 1.515 1.482 4.539 0.033 0.342\ 2 2 0 1.343 1.333 9.505 0.010 0.067\ 1 1 0 1.552 1.508 4.258 0.044 0.551\ 1 1 0 1.533 1.508 4.258 0.025 0.182\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.568 1.508 4.258 0.060 0.984\ 1 1 0 1.535 1.508 4.258 0.027 0.205\ 1 5 0 1.098 1.093 4.766 0.005 0.007\ 1 1 0 1.551 1.508 4.258 0.043 0.516\ 2 1 0 1.496 1.482 4.539 0.014 0.061\ 1 5 0 1.096 1.093 4.766 0.003 0.004\ 1 2 0 1.515 1.482 4.539 0.033 0.335\ 1 1 0 1.535 1.508 4.258 0.027 0.210\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.098 1.093 4.766 0.005 0.009\ 1 2 0 1.494 1.482 4.539 0.012 0.046\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 1 5 0 1.094 1.093 4.766 0.001 0.001\ 2 2 0 1.336 1.333 9.505 0.003 0.008\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.082 1.083 5.170 -0.001 0.000\ 2 5 0 1.082 1.083 5.170 -0.001 0.000\ TOTAL BOND STRETCHING ENERGY = 3.54300 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 0 107.216 122.141 0.672 -14.925 3.624\ 1 2 5 0 125.860 120.108 0.446 5.752 0.310\ 2 2 5 0 126.843 121.004 0.535 5.839 0.384\ 2 1 1 0 107.062 109.445 0.736 -2.383 0.093\ 2 1 1 0 98.229 109.445 0.736 -11.216 2.189\ 2 1 5 0 114.778 110.292 0.632 4.486 0.270\ 1 1 1 0 102.719 109.608 0.851 -6.889 0.928\ 1 1 5 0 116.567 110.549 0.636 6.018 0.484\ 1 1 5 0 115.302 110.549 0.636 4.753 0.305\ 1 1 1 0 102.294 109.608 0.851 -7.314 1.049\ 1 1 1 0 114.880 109.608 0.851 5.272 0.499\ 1 1 5 0 111.032 110.549 0.636 0.483 0.003\ 1 1 1 0 106.554 109.608 0.851 -3.054 0.178\ 1 1 5 0 111.531 110.549 0.636 0.982 0.013\ 1 1 5 0 110.225 110.549 0.636 -0.324 0.001\ 1 1 1 0 102.613 109.608 0.851 -6.995 0.957\ 1 1 2 0 103.692 109.445 0.736 -5.753 0.556\ 1 1 5 0 111.623 110.549 0.636 1.074 0.016\ 1 1 2 0 115.603 109.445 0.736 6.158 0.585\ 1 1 5 0 112.389 110.549 0.636 1.840 0.047\ 2 1 5 0 110.316 110.292 0.632 0.024 0.000\ 2 2 1 0 107.113 122.141 0.672 -15.028 3.677\ 2 2 5 0 126.909 121.004 0.535 5.905 0.392\ 1 2 5 0 125.890 120.108 0.446 5.782 0.314\ 1 1 2 0 107.119 109.445 0.736 -2.326 0.089\ 1 1 1 0 102.532 109.608 0.851 -7.076 0.980\ 1 1 5 0 116.721 110.549 0.636 6.172 0.508\ 2 1 1 0 98.228 109.445 0.736 -11.217 2.189\ 2 1 5 0 115.025 110.292 0.632 4.733 0.300\ 1 1 5 0 114.976 110.549 0.636 4.427 0.265\ 1 1 1 0 93.649 109.608 0.851 -15.959 5.282\ 1 1 5 0 113.948 110.549 0.636 3.399 0.157\ 1 1 5 0 113.299 110.549 0.636 2.750 0.103\ 1 1 5 0 114.122 110.549 0.636 3.573 0.174\ 1 1 5 0 113.258 110.549 0.636 2.709 0.100\ 5 1 5 0 108.189 108.836 0.516 -0.647 0.005\ 1 1 2 0 104.484 109.445 0.736 -4.961 0.411\ 1 1 5 0 110.533 110.549 0.636 -0.016 0.000\ 1 1 5 0 112.495 110.549 0.636 1.946 0.052\ 2 1 5 0 109.801 110.292 0.632 -0.491 0.003\ 2 1 5 0 111.256 110.292 0.632 0.964 0.013\ 5 1 5 0 108.246 108.836 0.516 -0.590 0.004\ 1 2 2 0 112.829 122.141 0.672 -9.312 1.361\ 1 2 5 0 122.922 120.108 0.446 2.814 0.076\ 2 2 5 0 124.247 121.004 0.535 3.243 0.121\ 1 2 2 0 112.433 122.141 0.672 -9.708 1.483\ 1 2 5 0 123.152 120.108 0.446 3.044 0.089\ 2 2 5 0 124.410 121.004 0.535 3.406 0.133\ TOTAL ANGLE BENDING ENERGY = 30.77271 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 0 107.216 -14.925 0.203 0.207 -0.332\ 1 2 5 0 125.860 5.752 0.215 0.128 0.097\ 2 2 5 0 126.843 5.839 0.207 0.157 0.022\ 2 1 1 0 107.062 -2.383 0.197 0.136 -0.076\ 2 1 1 0 98.229 -11.216 0.197 0.136 -0.281\ 2 1 5 0 114.778 4.486 0.234 0.088 0.086\ 1 1 1 0 102.719 -6.889 0.206 0.206 -0.247\ 1 1 5 0 116.567 6.018 0.227 0.070 0.150\ 1 1 5 0 115.302 4.753 0.227 0.070 0.066\ 1 1 1 0 102.294 -7.314 0.206 0.206 -0.395\ 1 1 1 0 114.880 5.272 0.206 0.206 0.193\ 1 1 5 0 111.032 0.483 0.227 0.070 0.013\ 1 1 1 0 106.554 -3.054 0.206 0.206 -0.137\ 1 1 5 0 111.531 0.982 0.227 0.070 0.034\ 1 1 5 0 110.225 -0.324 0.227 0.070 -0.005\ 1 1 1 0 102.613 -6.995 0.206 0.206 -0.373\ 1 1 2 0 103.692 -5.753 0.136 0.197 -0.158\ 1 1 5 0 111.623 1.074 0.227 0.070 0.037\ 1 1 2 0 115.603 6.158 0.136 0.197 0.132\ 1 1 5 0 112.389 1.840 0.227 0.070 0.046\ 2 1 5 0 110.316 0.024 0.234 0.088 0.000\ 2 2 1 0 107.113 -15.028 0.207 0.203 -0.331\ 2 2 5 0 126.909 5.905 0.207 0.157 0.022\ 1 2 5 0 125.890 5.782 0.215 0.128 0.096\ 1 1 2 0 107.119 -2.326 0.136 0.197 -0.072\ 1 1 1 0 102.532 -7.076 0.206 0.206 -0.255\ 1 1 5 0 116.721 6.172 0.227 0.070 0.148\ 2 1 1 0 98.228 -11.217 0.197 0.136 -0.287\ 2 1 5 0 115.025 4.733 0.234 0.088 0.090\ 1 1 5 0 114.976 4.427 0.227 0.070 0.066\ 1 1 1 0 93.649 -15.959 0.206 0.206 -0.429\ 1 1 5 0 113.948 3.399 0.227 0.070 0.049\ 1 1 5 0 113.299 2.750 0.227 0.070 0.042\ 1 1 5 0 114.122 3.573 0.227 0.070 0.056\ 1 1 5 0 113.258 2.709 0.227 0.070 0.044\ 5 1 5 0 108.189 -0.647 0.115 0.115 -0.001\ 1 1 2 0 104.484 -4.961 0.136 0.197 -0.074\ 1 1 5 0 110.533 -0.016 0.227 0.070 -0.000\ 1 1 5 0 112.495 1.946 0.227 0.070 0.030\ 2 1 5 0 109.801 -0.491 0.234 0.088 -0.004\ 2 1 5 0 111.256 0.964 0.234 0.088 0.007\ 5 1 5 0 108.246 -0.590 0.115 0.115 -0.001\ 1 2 2 0 112.829 -9.312 0.203 0.207 -0.073\ 1 2 5 0 122.922 2.814 0.215 0.128 0.017\ 2 2 5 0 124.247 3.243 0.207 0.157 0.004\ 1 2 2 0 112.433 -9.708 0.203 0.207 -0.086\ 1 2 5 0 123.152 3.044 0.215 0.128 0.022\ 2 2 5 0 124.410 3.406 0.207 0.157 0.004\ TOTAL STRETCH BENDING ENERGY = -2.04139 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 70.799 -0.494 0.274 -0.630 -0.133\ 1 1 2 5 0 -106.104 0.075 0.000 0.358 0.340\ 1 1 2 2 5 -35.287 0.000 0.000 -0.650 -0.236\ 1 1 2 5 0 147.810 0.075 0.000 0.358 0.205\ 5 1 2 2 0 -158.134 0.501 -0.410 -0.535 -0.196\ 5 1 2 5 0 24.963 -0.523 -0.228 0.208 -0.408\ 1 2 2 1 5 -0.081 0.000 12.000 0.000 0.000\ 1 2 2 5 0 176.783 0.000 12.000 0.000 0.038\ 5 2 2 1 0 -176.810 0.000 12.000 0.000 0.037\ 5 2 2 5 0 0.054 0.000 12.000 0.000 0.000\ 2 1 1 1 0 -67.459 -0.295 0.438 0.584 0.192\ 2 1 1 1 0 177.549 -0.295 0.438 0.584 0.003\ 2 1 1 5 0 51.634 0.321 -0.411 0.144 0.014\ 1 1 1 1 5 35.413 0.144 -0.547 1.126 0.353\ 1 1 1 1 0 -79.579 0.103 0.681 0.332 0.799\ 1 1 1 5 0 154.505 0.639 -0.630 0.264 0.016\ 5 1 1 1 0 162.479 0.639 -0.630 0.264 0.009\ 5 1 1 1 0 47.486 0.639 -0.630 0.264 0.220\ 5 1 1 5 0 -78.429 0.284 -1.386 0.314 -1.092\ 1 1 1 2 5 53.811 0.200 -0.800 1.500 -0.323\ 1 1 1 1 5 -55.857 0.144 -0.547 1.126 -0.249\ 1 1 1 5 0 176.275 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 172.261 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 62.594 0.639 -0.630 0.264 -0.029\ 5 1 1 5 0 -65.274 0.284 -1.386 0.314 -0.936\ 5 1 1 2 0 -63.464 0.321 -0.411 0.144 -0.096\ 5 1 1 1 0 -173.132 0.639 -0.630 0.264 0.002\ 5 1 1 5 0 59.000 0.284 -1.386 0.314 -0.803\ 1 1 1 1 5 0.069 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -120.613 -0.295 0.438 0.584 0.836\ 1 1 1 5 0 120.638 0.639 -0.630 0.264 -0.046\ 1 1 1 1 0 120.999 0.103 0.681 0.332 0.857\ 1 1 1 2 5 0.316 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -118.433 0.639 -0.630 0.264 -0.056\ 5 1 1 1 0 -118.672 0.639 -0.630 0.264 -0.055\ 5 1 1 2 0 120.646 0.321 -0.411 0.144 -0.082\ 5 1 1 5 0 1.897 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 112.693 -0.295 0.438 0.584 0.845\ 1 1 1 5 0 -129.249 0.639 -0.630 0.264 -0.012\ 1 1 1 5 0 -8.121 0.639 -0.630 0.264 0.875\ 1 1 1 2 5 0.192 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 118.250 0.639 -0.630 0.264 -0.057\ 1 1 1 5 0 -120.622 0.639 -0.630 0.264 -0.046\ 5 1 1 2 0 -120.975 0.321 -0.411 0.144 -0.080\ 5 1 1 5 0 -2.917 0.284 -1.386 0.314 0.592\ 5 1 1 5 0 118.211 0.284 -1.386 0.314 -0.688\ 1 1 1 2 0 67.367 -0.295 0.438 0.584 0.190\ 1 1 1 1 5 -35.452 0.144 -0.547 1.126 0.351\ 1 1 1 5 0 -162.047 0.639 -0.630 0.264 0.010\ 2 1 1 2 0 179.465 0.000 0.000 0.300 0.000\ 2 1 1 1 0 76.646 -0.295 0.438 0.584 0.337\ 2 1 1 5 0 -49.949 0.321 -0.411 0.144 0.033\ 5 1 1 2 0 -52.672 0.321 -0.411 0.144 0.003\ 5 1 1 1 0 -155.490 0.639 -0.630 0.264 0.015\ 5 1 1 5 0 77.915 0.284 -1.386 0.314 -1.089\ 2 2 1 1 5 -0.799 0.000 0.000 -0.650 -0.650\ 2 2 1 1 0 -112.266 -0.494 0.274 -0.630 -0.523\ 2 2 1 5 0 118.847 0.501 -0.410 -0.535 -0.719\ 5 2 1 1 0 179.948 0.075 0.000 0.358 0.000\ 5 2 1 1 0 68.481 0.075 0.000 0.358 0.069\ 5 2 1 5 0 -60.406 -0.523 -0.228 0.208 -0.563\ 1 1 2 2 0 -70.531 -0.494 0.274 -0.630 -0.132\ 1 1 2 5 0 106.241 0.075 0.000 0.358 0.341\ 1 1 2 2 5 35.368 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 -147.860 0.075 0.000 0.358 0.205\ 5 1 2 2 0 157.938 0.501 -0.410 -0.535 -0.199\ 5 1 2 5 0 -25.290 -0.523 -0.228 0.208 -0.410\ 1 1 1 1 5 55.796 0.144 -0.547 1.126 -0.248\ 1 1 1 2 5 -53.887 0.200 -0.800 1.500 -0.325\ 1 1 1 5 0 -176.494 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 -62.512 0.639 -0.630 0.264 -0.028\ 5 1 1 2 0 -172.195 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 65.199 0.284 -1.386 0.314 -0.935\ 5 1 1 1 0 173.105 0.639 -0.630 0.264 0.002\ 5 1 1 2 0 63.422 0.321 -0.411 0.144 -0.095\ 5 1 1 5 0 -59.184 0.284 -1.386 0.314 -0.807\ 1 1 2 2 5 -0.725 0.000 0.000 -0.650 -0.650\ 1 1 2 5 0 179.772 0.075 0.000 0.358 0.000\ 5 1 2 2 0 -119.281 0.501 -0.410 -0.535 -0.719\ 5 1 2 5 0 61.216 -0.523 -0.228 0.208 -0.562\ 5 1 2 2 0 120.909 0.501 -0.410 -0.535 -0.715\ 5 1 2 5 0 -58.594 -0.523 -0.228 0.208 -0.564\ 1 2 2 1 5 0.994 0.000 12.000 0.000 0.004\ 1 2 2 5 0 -179.763 0.000 12.000 0.000 0.000\ 5 2 2 1 0 -179.510 0.000 12.000 0.000 0.001\ 5 2 2 5 0 -0.268 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -2.73102 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 2.510 0.013 0.002\ 5 2 2 1 0 -2.996 0.013 0.003\ 1 2 5 2 0 -2.958 0.013 0.002\ 2 2 1 5 0 2.615 0.013 0.002\ 5 2 1 2 0 -3.085 0.013 0.003\ 2 2 5 1 0 -3.126 0.013 0.003\ 1 2 2 5 0 0.417 0.013 0.000\ 5 2 2 1 0 -0.465 0.013 0.000\ 1 2 5 2 0 -0.458 0.013 0.000\ 1 2 2 5 0 0.625 0.013 0.000\ 5 2 2 1 0 -0.700 0.013 0.000\ 1 2 5 2 0 -0.690 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.01485 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.860 4.075 0.067 2.290\ 2 1 3.879 4.075 0.067 -0.059\ 2 2 4.642 4.193 0.068 -0.052\ 2 2 4.225 4.193 0.068 -0.068\ 2 5 2.650 3.793 0.025 0.887\ 2 5 3.218 3.793 0.025 0.041\ 2 5 3.256 3.793 0.025 0.028\ 2 5 3.322 3.793 0.025 0.010\ 2 5 2.586 3.793 0.025 1.147\ 2 5 4.533 3.793 0.025 -0.013\ 2 5 4.112 3.793 0.025 -0.020\ 2 5 5.693 3.793 0.025 -0.003\ 2 5 5.034 3.793 0.025 -0.007\ 1 2 3.494 4.075 0.067 0.078\ 1 2 3.425 4.075 0.067 0.142\ 1 5 3.196 3.599 0.028 0.001\ 1 5 3.274 3.599 0.028 -0.012\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 2.642 3.599 0.028 0.574\ 1 5 3.360 3.599 0.028 -0.021\ 1 5 4.473 3.599 0.028 -0.012\ 1 5 4.370 3.599 0.028 -0.013\ 1 2 2.864 4.075 0.067 2.248\ 1 5 3.437 3.599 0.028 -0.026\ 1 5 2.697 3.599 0.028 0.441\ 1 5 3.417 3.599 0.028 -0.025\ 1 5 3.824 3.599 0.028 -0.025\ 1 5 3.235 3.599 0.028 -0.006\ 1 5 3.437 3.599 0.028 -0.026\ 1 5 3.456 3.599 0.028 -0.026\ 1 5 3.433 3.599 0.028 -0.025\ 1 5 2.696 3.599 0.028 0.444\ 1 5 3.414 3.599 0.028 -0.025\ 1 5 3.220 3.599 0.028 -0.004\ 1 5 3.254 3.599 0.028 -0.010\ 1 5 3.235 3.599 0.028 -0.007\ 1 5 3.819 3.599 0.028 -0.025\ 1 5 3.393 3.599 0.028 -0.023\ 2 1 4.283 4.075 0.067 -0.061\ 2 2 4.626 4.193 0.068 -0.052\ 2 2 3.848 4.193 0.068 -0.038\ 2 5 3.256 3.793 0.025 0.028\ 2 5 3.197 3.793 0.025 0.049\ 2 5 2.678 3.793 0.025 0.790\ 2 5 3.324 3.793 0.025 0.010\ 2 5 2.586 3.793 0.025 1.145\ 2 5 5.038 3.793 0.025 -0.007\ 2 5 4.675 3.793 0.025 -0.011\ 2 5 5.672 3.793 0.025 -0.003\ 2 5 4.422 3.793 0.025 -0.015\ 1 1 3.499 3.938 0.068 0.001\ 1 2 3.457 4.075 0.067 0.110\ 1 5 3.276 3.599 0.028 -0.013\ 1 5 3.186 3.599 0.028 0.003\ 1 5 4.417 3.599 0.028 -0.013\ 1 5 3.899 3.599 0.028 -0.023\ 1 5 3.358 3.599 0.028 -0.021\ 1 5 4.426 3.599 0.028 -0.013\ 1 5 3.074 3.599 0.028 0.037\ 1 1 3.138 3.938 0.068 0.430\ 1 2 3.428 4.075 0.067 0.138\ 1 2 3.088 4.075 0.067 0.904\ 1 5 3.357 3.599 0.028 -0.021\ 1 5 3.366 3.599 0.028 -0.022\ 1 5 4.166 3.599 0.028 -0.017\ 1 5 3.091 3.599 0.028 0.031\ 1 5 3.306 3.599 0.028 -0.016\ 1 5 3.304 3.599 0.028 -0.016\ 1 5 4.305 3.599 0.028 -0.015\ 1 5 3.781 3.599 0.028 -0.026\ 1 5 2.875 3.599 0.028 0.171\ 1 5 3.230 3.599 0.028 -0.006\ 1 5 4.321 3.599 0.028 -0.014\ 1 5 2.857 3.599 0.028 0.190\ 1 5 4.163 3.599 0.028 -0.017\ 1 5 5.274 3.599 0.028 -0.004\ 1 5 4.621 3.599 0.028 -0.010\ 1 5 3.397 3.599 0.028 -0.024\ 2 5 4.017 3.793 0.025 -0.022\ 2 5 3.150 3.793 0.025 0.070\ 2 5 3.083 3.793 0.025 0.110\ 2 5 3.952 3.793 0.025 -0.023\ 2 5 2.903 3.793 0.025 0.291\ 2 5 4.481 3.793 0.025 -0.014\ 2 5 5.524 3.793 0.025 -0.004\ 2 5 5.550 3.793 0.025 -0.004\ 2 5 4.243 3.793 0.025 -0.018\ 2 5 3.174 3.793 0.025 0.059\ 2 5 2.881 3.793 0.025 0.323\ 2 5 2.809 3.793 0.025 0.450\ 2 5 4.120 3.793 0.025 -0.020\ 2 5 3.082 3.793 0.025 0.110\ 2 5 3.107 3.793 0.025 0.094\ 2 5 4.604 3.793 0.025 -0.012\ 2 5 5.214 3.793 0.025 -0.006\ 5 5 2.743 2.970 0.022 -0.014\ 5 5 4.209 2.970 0.022 -0.004\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 2.668 2.970 0.022 -0.005\ 5 5 2.624 2.970 0.022 0.003\ 5 5 3.531 2.970 0.022 -0.012\ 5 5 2.550 2.970 0.022 0.024\ 5 5 4.268 2.970 0.022 -0.004\ 5 5 2.638 2.970 0.022 0.001\ 5 5 4.876 2.970 0.022 -0.002\ 5 5 5.231 2.970 0.022 -0.001\ 5 5 2.375 2.970 0.022 0.129\ 5 5 4.202 2.970 0.022 -0.004\ 5 5 3.772 2.970 0.022 -0.008\ 5 5 4.272 2.970 0.022 -0.004\ 5 5 2.299 2.970 0.022 0.217\ 5 5 2.917 2.970 0.022 -0.021\ 5 5 3.997 2.970 0.022 -0.006\ 5 5 3.115 2.970 0.022 -0.020\ 5 5 4.139 2.970 0.022 -0.005\ 5 5 4.173 2.970 0.022 -0.004\ 5 5 2.759 2.970 0.022 -0.015\ 5 5 3.775 2.970 0.022 -0.008\ 5 5 4.286 2.970 0.022 -0.004\ 5 5 3.699 2.970 0.022 -0.009\ 5 5 4.140 2.970 0.022 -0.005\ 5 5 3.146 2.970 0.022 -0.019\ 5 5 4.019 2.970 0.022 -0.005\ 5 5 4.060 2.970 0.022 -0.005\ 5 5 2.655 2.970 0.022 -0.003\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.622 2.970 0.022 0.004\ 5 5 5.269 2.970 0.022 -0.001\ 5 5 4.704 2.970 0.022 -0.002\ 5 5 2.643 2.970 0.022 -0.000\ 5 5 4.269 2.970 0.022 -0.004\ 5 5 4.790 2.970 0.022 -0.002\ 5 5 2.993 2.970 0.022 -0.021\ 5 5 3.947 2.970 0.022 -0.006\ 5 5 2.633 2.970 0.022 0.002\ 5 5 4.307 2.970 0.022 -0.004\ 5 5 4.304 2.970 0.022 -0.004\ 5 5 3.590 2.970 0.022 -0.011\ 5 5 3.448 2.970 0.022 -0.013\ 5 5 5.178 2.970 0.022 -0.001\ 5 5 3.957 2.970 0.022 -0.006\ 5 5 3.421 2.970 0.022 -0.014\ 5 5 3.420 2.970 0.022 -0.014\ 5 5 5.297 2.970 0.022 -0.001\ 5 5 4.703 2.970 0.022 -0.002\ 5 5 5.972 2.970 0.022 -0.000\ 5 5 5.116 2.970 0.022 -0.001\ 5 5 2.646 2.970 0.022 -0.001\ 5 5 4.060 2.970 0.022 -0.005\ 5 5 5.732 2.970 0.022 -0.001\ 5 5 4.811 2.970 0.022 -0.002\ 5 5 2.654 2.970 0.022 -0.002\ 5 5 4.085 2.970 0.022 -0.005\ 5 5 2.638 2.970 0.022 0.001\ 5 5 6.562 2.970 0.022 -0.000\ 5 5 5.023 2.970 0.022 -0.001\ 5 5 6.599 2.970 0.022 -0.000\ 5 5 6.050 2.970 0.022 -0.000\ 5 5 2.557 2.970 0.022 0.022\ TOTAL VAN DER WAALS ENERGY = 12.80162 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\ -----------------------------------------------------\ 2 1 2.910 -0.288 0.138 -3.409\ 2 1 3.929 -0.288 0.138 -2.524\ 2 2 4.692 -0.288 -0.288 5.879\ 2 2 4.275 -0.288 -0.288 6.452\ 2 5 5.743 -0.288 0.150 -2.500\ 2 5 5.084 -0.288 0.150 -2.824\ 1 2 3.544 0.138 -0.288 -2.799\ 1 2 3.475 0.138 -0.288 -2.854\ 1 5 3.410 0.138 0.150 1.514\ 1 5 4.523 0.138 0.150 1.522\ 1 5 4.420 0.138 0.150 1.557\ 1 5 3.285 0.138 0.150 1.571\ 1 5 3.869 0.138 0.150 1.779\ 1 5 3.443 0.138 0.150 1.499\ 2 1 4.333 -0.288 0.138 -3.052\ 2 2 4.676 -0.288 -0.288 5.898\ 2 2 3.898 -0.288 -0.288 5.307\ 2 5 5.722 -0.288 0.150 -2.509\ 2 5 4.472 -0.288 0.150 -3.210\ 1 1 3.549 0.138 0.138 1.340\ 1 2 3.507 0.138 -0.288 -2.828\ 1 5 3.408 0.138 0.150 1.515\ 1 5 4.476 0.138 0.150 1.538\ 1 5 3.124 0.138 0.150 1.652\ 1 5 5.324 0.138 0.150 1.293\ 1 5 4.671 0.138 0.150 1.474\ 1 5 3.447 0.138 0.150 1.498\ 2 5 5.574 -0.288 0.150 -2.575\ 2 5 5.600 -0.288 0.150 -2.563\ 2 5 4.654 -0.288 0.150 -3.085\ 2 5 5.264 -0.288 0.150 -2.727\ 5 5 2.688 0.150 0.150 2.084\ 5 5 6.612 0.150 0.150 1.130\ 5 5 5.073 0.150 0.150 1.473\ 5 5 6.649 0.150 0.150 1.124\ 5 5 6.100 0.150 0.150 1.225\ 5 5 2.607 0.150 0.150 2.150\ TOTAL ELECTROSTATIC ENERGY = 13.01367 kcal/mol\ \ TOTAL ENERGY = 55.37344 kcal/mol\ \ 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 1.515 1.482 4.539 0.033 0.342\ 2 2 0 1.343 1.333 9.505 0.010 0.067\ 1 1 0 1.552 1.508 4.258 0.044 0.551\ 1 1 0 1.533 1.508 4.258 0.025 0.182\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.568 1.508 4.258 0.060 0.984\ 1 1 0 1.535 1.508 4.258 0.027 0.205\ 1 5 0 1.098 1.093 4.766 0.005 0.007\ 1 1 0 1.551 1.508 4.258 0.043 0.516\ 2 1 0 1.496 1.482 4.539 0.014 0.061\ 1 5 0 1.096 1.093 4.766 0.003 0.004\ 1 2 0 1.515 1.482 4.539 0.033 0.335\ 1 1 0 1.535 1.508 4.258 0.027 0.210\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.098 1.093 4.766 0.005 0.009\ 1 2 0 1.494 1.482 4.539 0.012 0.046\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 1 5 0 1.094 1.093 4.766 0.001 0.001\ 2 2 0 1.336 1.333 9.505 0.003 0.008\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 2 5 0 1.082 1.083 5.170 -0.001 0.000\ 2 5 0 1.082 1.083 5.170 -0.001 0.000\ TOTAL BOND STRETCHING ENERGY = 3.54300 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 0 107.216 122.141 0.672 -14.925 3.624\ 1 2 5 0 125.860 120.108 0.446 5.752 0.310\ 2 2 5 0 126.843 121.004 0.535 5.839 0.384\ 2 1 1 0 107.062 109.445 0.736 -2.383 0.093\ 2 1 1 0 98.229 109.445 0.736 -11.216 2.189\ 2 1 5 0 114.778 110.292 0.632 4.486 0.270\ 1 1 1 0 102.719 109.608 0.851 -6.889 0.928\ 1 1 5 0 116.567 110.549 0.636 6.018 0.484\ 1 1 5 0 115.302 110.549 0.636 4.753 0.305\ 1 1 1 0 102.294 109.608 0.851 -7.314 1.049\ 1 1 1 0 114.880 109.608 0.851 5.272 0.499\ 1 1 5 0 111.032 110.549 0.636 0.483 0.003\ 1 1 1 0 106.554 109.608 0.851 -3.054 0.178\ 1 1 5 0 111.531 110.549 0.636 0.982 0.013\ 1 1 5 0 110.225 110.549 0.636 -0.324 0.001\ 1 1 1 0 102.613 109.608 0.851 -6.995 0.957\ 1 1 2 0 103.692 109.445 0.736 -5.753 0.556\ 1 1 5 0 111.623 110.549 0.636 1.074 0.016\ 1 1 2 0 115.603 109.445 0.736 6.158 0.585\ 1 1 5 0 112.389 110.549 0.636 1.840 0.047\ 2 1 5 0 110.316 110.292 0.632 0.024 0.000\ 2 2 1 0 107.113 122.141 0.672 -15.028 3.677\ 2 2 5 0 126.909 121.004 0.535 5.905 0.392\ 1 2 5 0 125.890 120.108 0.446 5.782 0.314\ 1 1 2 0 107.119 109.445 0.736 -2.326 0.089\ 1 1 1 0 102.532 109.608 0.851 -7.076 0.980\ 1 1 5 0 116.721 110.549 0.636 6.172 0.508\ 2 1 1 0 98.228 109.445 0.736 -11.217 2.189\ 2 1 5 0 115.025 110.292 0.632 4.733 0.300\ 1 1 5 0 114.976 110.549 0.636 4.427 0.265\ 1 1 1 0 93.649 109.608 0.851 -15.959 5.282\ 1 1 5 0 113.948 110.549 0.636 3.399 0.157\ 1 1 5 0 113.299 110.549 0.636 2.750 0.103\ 1 1 5 0 114.122 110.549 0.636 3.573 0.174\ 1 1 5 0 113.258 110.549 0.636 2.709 0.100\ 5 1 5 0 108.189 108.836 0.516 -0.647 0.005\ 1 1 2 0 104.484 109.445 0.736 -4.961 0.411\ 1 1 5 0 110.533 110.549 0.636 -0.016 0.000\ 1 1 5 0 112.495 110.549 0.636 1.946 0.052\ 2 1 5 0 109.801 110.292 0.632 -0.491 0.003\ 2 1 5 0 111.256 110.292 0.632 0.964 0.013\ 5 1 5 0 108.246 108.836 0.516 -0.590 0.004\ 1 2 2 0 112.829 122.141 0.672 -9.312 1.361\ 1 2 5 0 122.922 120.108 0.446 2.814 0.076\ 2 2 5 0 124.247 121.004 0.535 3.243 0.121\ 1 2 2 0 112.433 122.141 0.672 -9.708 1.483\ 1 2 5 0 123.152 120.108 0.446 3.044 0.089\ 2 2 5 0 124.410 121.004 0.535 3.406 0.133\ TOTAL ANGLE BENDING ENERGY = 30.77271 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 0 107.216 -14.925 0.203 0.207 -0.332\ 1 2 5 0 125.860 5.752 0.215 0.128 0.097\ 2 2 5 0 126.843 5.839 0.207 0.157 0.022\ 2 1 1 0 107.062 -2.383 0.197 0.136 -0.076\ 2 1 1 0 98.229 -11.216 0.197 0.136 -0.281\ 2 1 5 0 114.778 4.486 0.234 0.088 0.086\ 1 1 1 0 102.719 -6.889 0.206 0.206 -0.247\ 1 1 5 0 116.567 6.018 0.227 0.070 0.150\ 1 1 5 0 115.302 4.753 0.227 0.070 0.066\ 1 1 1 0 102.294 -7.314 0.206 0.206 -0.395\ 1 1 1 0 114.880 5.272 0.206 0.206 0.193\ 1 1 5 0 111.032 0.483 0.227 0.070 0.013\ 1 1 1 0 106.554 -3.054 0.206 0.206 -0.137\ 1 1 5 0 111.531 0.982 0.227 0.070 0.034\ 1 1 5 0 110.225 -0.324 0.227 0.070 -0.005\ 1 1 1 0 102.613 -6.995 0.206 0.206 -0.373\ 1 1 2 0 103.692 -5.753 0.136 0.197 -0.158\ 1 1 5 0 111.623 1.074 0.227 0.070 0.037\ 1 1 2 0 115.603 6.158 0.136 0.197 0.132\ 1 1 5 0 112.389 1.840 0.227 0.070 0.046\ 2 1 5 0 110.316 0.024 0.234 0.088 0.000\ 2 2 1 0 107.113 -15.028 0.207 0.203 -0.331\ 2 2 5 0 126.909 5.905 0.207 0.157 0.022\ 1 2 5 0 125.890 5.782 0.215 0.128 0.096\ 1 1 2 0 107.119 -2.326 0.136 0.197 -0.072\ 1 1 1 0 102.532 -7.076 0.206 0.206 -0.255\ 1 1 5 0 116.721 6.172 0.227 0.070 0.148\ 2 1 1 0 98.228 -11.217 0.197 0.136 -0.287\ 2 1 5 0 115.025 4.733 0.234 0.088 0.090\ 1 1 5 0 114.976 4.427 0.227 0.070 0.066\ 1 1 1 0 93.649 -15.959 0.206 0.206 -0.429\ 1 1 5 0 113.948 3.399 0.227 0.070 0.049\ 1 1 5 0 113.299 2.750 0.227 0.070 0.042\ 1 1 5 0 114.122 3.573 0.227 0.070 0.056\ 1 1 5 0 113.258 2.709 0.227 0.070 0.044\ 5 1 5 0 108.189 -0.647 0.115 0.115 -0.001\ 1 1 2 0 104.484 -4.961 0.136 0.197 -0.074\ 1 1 5 0 110.533 -0.016 0.227 0.070 -0.000\ 1 1 5 0 112.495 1.946 0.227 0.070 0.030\ 2 1 5 0 109.801 -0.491 0.234 0.088 -0.004\ 2 1 5 0 111.256 0.964 0.234 0.088 0.007\ 5 1 5 0 108.246 -0.590 0.115 0.115 -0.001\ 1 2 2 0 112.829 -9.312 0.203 0.207 -0.073\ 1 2 5 0 122.922 2.814 0.215 0.128 0.017\ 2 2 5 0 124.247 3.243 0.207 0.157 0.004\ 1 2 2 0 112.433 -9.708 0.203 0.207 -0.086\ 1 2 5 0 123.152 3.044 0.215 0.128 0.022\ 2 2 5 0 124.410 3.406 0.207 0.157 0.004\ TOTAL STRETCH BENDING ENERGY = -2.04139 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 70.799 -0.494 0.274 -0.630 -0.133\ 1 1 2 5 0 -106.104 0.075 0.000 0.358 0.340\ 1 1 2 2 5 -35.287 0.000 0.000 -0.650 -0.236\ 1 1 2 5 0 147.810 0.075 0.000 0.358 0.205\ 5 1 2 2 0 -158.134 0.501 -0.410 -0.535 -0.196\ 5 1 2 5 0 24.963 -0.523 -0.228 0.208 -0.408\ 1 2 2 1 5 -0.081 0.000 12.000 0.000 0.000\ 1 2 2 5 0 176.783 0.000 12.000 0.000 0.038\ 5 2 2 1 0 -176.810 0.000 12.000 0.000 0.037\ 5 2 2 5 0 0.054 0.000 12.000 0.000 0.000\ 2 1 1 1 0 -67.459 -0.295 0.438 0.584 0.192\ 2 1 1 1 0 177.549 -0.295 0.438 0.584 0.003\ 2 1 1 5 0 51.634 0.321 -0.411 0.144 0.014\ 1 1 1 1 5 35.413 0.144 -0.547 1.126 0.353\ 1 1 1 1 0 -79.579 0.103 0.681 0.332 0.799\ 1 1 1 5 0 154.505 0.639 -0.630 0.264 0.016\ 5 1 1 1 0 162.479 0.639 -0.630 0.264 0.009\ 5 1 1 1 0 47.486 0.639 -0.630 0.264 0.220\ 5 1 1 5 0 -78.429 0.284 -1.386 0.314 -1.092\ 1 1 1 2 5 53.811 0.200 -0.800 1.500 -0.323\ 1 1 1 1 5 -55.857 0.144 -0.547 1.126 -0.249\ 1 1 1 5 0 176.275 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 172.261 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 62.594 0.639 -0.630 0.264 -0.029\ 5 1 1 5 0 -65.274 0.284 -1.386 0.314 -0.936\ 5 1 1 2 0 -63.464 0.321 -0.411 0.144 -0.096\ 5 1 1 1 0 -173.132 0.639 -0.630 0.264 0.002\ 5 1 1 5 0 59.000 0.284 -1.386 0.314 -0.803\ 1 1 1 1 5 0.069 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -120.613 -0.295 0.438 0.584 0.836\ 1 1 1 5 0 120.638 0.639 -0.630 0.264 -0.046\ 1 1 1 1 0 120.999 0.103 0.681 0.332 0.857\ 1 1 1 2 5 0.316 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -118.433 0.639 -0.630 0.264 -0.056\ 5 1 1 1 0 -118.672 0.639 -0.630 0.264 -0.055\ 5 1 1 2 0 120.646 0.321 -0.411 0.144 -0.082\ 5 1 1 5 0 1.897 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 112.693 -0.295 0.438 0.584 0.845\ 1 1 1 5 0 -129.249 0.639 -0.630 0.264 -0.012\ 1 1 1 5 0 -8.121 0.639 -0.630 0.264 0.875\ 1 1 1 2 5 0.192 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 118.250 0.639 -0.630 0.264 -0.057\ 1 1 1 5 0 -120.622 0.639 -0.630 0.264 -0.046\ 5 1 1 2 0 -120.975 0.321 -0.411 0.144 -0.080\ 5 1 1 5 0 -2.917 0.284 -1.386 0.314 0.592\ 5 1 1 5 0 118.211 0.284 -1.386 0.314 -0.688\ 1 1 1 2 0 67.367 -0.295 0.438 0.584 0.190\ 1 1 1 1 5 -35.452 0.144 -0.547 1.126 0.351\ 1 1 1 5 0 -162.047 0.639 -0.630 0.264 0.010\ 2 1 1 2 0 179.465 0.000 0.000 0.300 0.000\ 2 1 1 1 0 76.646 -0.295 0.438 0.584 0.337\ 2 1 1 5 0 -49.949 0.321 -0.411 0.144 0.033\ 5 1 1 2 0 -52.672 0.321 -0.411 0.144 0.003\ 5 1 1 1 0 -155.490 0.639 -0.630 0.264 0.015\ 5 1 1 5 0 77.915 0.284 -1.386 0.314 -1.089\ 2 2 1 1 5 -0.799 0.000 0.000 -0.650 -0.650\ 2 2 1 1 0 -112.266 -0.494 0.274 -0.630 -0.523\ 2 2 1 5 0 118.847 0.501 -0.410 -0.535 -0.719\ 5 2 1 1 0 179.948 0.075 0.000 0.358 0.000\ 5 2 1 1 0 68.481 0.075 0.000 0.358 0.069\ 5 2 1 5 0 -60.406 -0.523 -0.228 0.208 -0.563\ 1 1 2 2 0 -70.531 -0.494 0.274 -0.630 -0.132\ 1 1 2 5 0 106.241 0.075 0.000 0.358 0.341\ 1 1 2 2 5 35.368 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 -147.860 0.075 0.000 0.358 0.205\ 5 1 2 2 0 157.938 0.501 -0.410 -0.535 -0.199\ 5 1 2 5 0 -25.290 -0.523 -0.228 0.208 -0.410\ 1 1 1 1 5 55.796 0.144 -0.547 1.126 -0.248\ 1 1 1 2 5 -53.887 0.200 -0.800 1.500 -0.325\ 1 1 1 5 0 -176.494 0.639 -0.630 0.264 0.000\ 5 1 1 1 0 -62.512 0.639 -0.630 0.264 -0.028\ 5 1 1 2 0 -172.195 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 65.199 0.284 -1.386 0.314 -0.935\ 5 1 1 1 0 173.105 0.639 -0.630 0.264 0.002\ 5 1 1 2 0 63.422 0.321 -0.411 0.144 -0.095\ 5 1 1 5 0 -59.184 0.284 -1.386 0.314 -0.807\ 1 1 2 2 5 -0.725 0.000 0.000 -0.650 -0.650\ 1 1 2 5 0 179.772 0.075 0.000 0.358 0.000\ 5 1 2 2 0 -119.281 0.501 -0.410 -0.535 -0.719\ 5 1 2 5 0 61.216 -0.523 -0.228 0.208 -0.562\ 5 1 2 2 0 120.909 0.501 -0.410 -0.535 -0.715\ 5 1 2 5 0 -58.594 -0.523 -0.228 0.208 -0.564\ 1 2 2 1 5 0.994 0.000 12.000 0.000 0.004\ 1 2 2 5 0 -179.763 0.000 12.000 0.000 0.000\ 5 2 2 1 0 -179.510 0.000 12.000 0.000 0.001\ 5 2 2 5 0 -0.268 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -2.73102 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 2.510 0.013 0.002\ 5 2 2 1 0 -2.996 0.013 0.003\ 1 2 5 2 0 -2.958 0.013 0.002\ 2 2 1 5 0 2.615 0.013 0.002\ 5 2 1 2 0 -3.085 0.013 0.003\ 2 2 5 1 0 -3.126 0.013 0.003\ 1 2 2 5 0 0.417 0.013 0.000\ 5 2 2 1 0 -0.465 0.013 0.000\ 1 2 5 2 0 -0.458 0.013 0.000\ 1 2 2 5 0 0.625 0.013 0.000\ 5 2 2 1 0 -0.700 0.013 0.000\ 1 2 5 2 0 -0.690 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.01485 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.860 4.075 0.067 2.290\ 2 1 3.879 4.075 0.067 -0.059\ 2 2 4.642 4.193 0.068 -0.052\ 2 2 4.225 4.193 0.068 -0.068\ 2 5 2.650 3.793 0.025 0.887\ 2 5 3.218 3.793 0.025 0.041\ 2 5 3.256 3.793 0.025 0.028\ 2 5 3.322 3.793 0.025 0.010\ 2 5 2.586 3.793 0.025 1.147\ 2 5 4.533 3.793 0.025 -0.013\ 2 5 4.112 3.793 0.025 -0.020\ 2 5 5.693 3.793 0.025 -0.003\ 2 5 5.034 3.793 0.025 -0.007\ 1 2 3.494 4.075 0.067 0.078\ 1 2 3.425 4.075 0.067 0.142\ 1 5 3.196 3.599 0.028 0.001\ 1 5 3.274 3.599 0.028 -0.012\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 2.642 3.599 0.028 0.574\ 1 5 3.360 3.599 0.028 -0.021\ 1 5 4.473 3.599 0.028 -0.012\ 1 5 4.370 3.599 0.028 -0.013\ 1 2 2.864 4.075 0.067 2.248\ 1 5 3.437 3.599 0.028 -0.026\ 1 5 2.697 3.599 0.028 0.441\ 1 5 3.417 3.599 0.028 -0.025\ 1 5 3.824 3.599 0.028 -0.025\ 1 5 3.235 3.599 0.028 -0.006\ 1 5 3.437 3.599 0.028 -0.026\ 1 5 3.456 3.599 0.028 -0.026\ 1 5 3.433 3.599 0.028 -0.025\ 1 5 2.696 3.599 0.028 0.444\ 1 5 3.414 3.599 0.028 -0.025\ 1 5 3.220 3.599 0.028 -0.004\ 1 5 3.254 3.599 0.028 -0.010\ 1 5 3.235 3.599 0.028 -0.007\ 1 5 3.819 3.599 0.028 -0.025\ 1 5 3.393 3.599 0.028 -0.023\ 2 1 4.283 4.075 0.067 -0.061\ 2 2 4.626 4.193 0.068 -0.052\ 2 2 3.848 4.193 0.068 -0.038\ 2 5 3.256 3.793 0.025 0.028\ 2 5 3.197 3.793 0.025 0.049\ 2 5 2.678 3.793 0.025 0.790\ 2 5 3.324 3.793 0.025 0.010\ 2 5 2.586 3.793 0.025 1.145\ 2 5 5.038 3.793 0.025 -0.007\ 2 5 4.675 3.793 0.025 -0.011\ 2 5 5.672 3.793 0.025 -0.003\ 2 5 4.422 3.793 0.025 -0.015\ 1 1 3.499 3.938 0.068 0.001\ 1 2 3.457 4.075 0.067 0.110\ 1 5 3.276 3.599 0.028 -0.013\ 1 5 3.186 3.599 0.028 0.003\ 1 5 4.417 3.599 0.028 -0.013\ 1 5 3.899 3.599 0.028 -0.023\ 1 5 3.358 3.599 0.028 -0.021\ 1 5 4.426 3.599 0.028 -0.013\ 1 5 3.074 3.599 0.028 0.037\ 1 1 3.138 3.938 0.068 0.430\ 1 2 3.428 4.075 0.067 0.138\ 1 2 3.088 4.075 0.067 0.904\ 1 5 3.357 3.599 0.028 -0.021\ 1 5 3.366 3.599 0.028 -0.022\ 1 5 4.166 3.599 0.028 -0.017\ 1 5 3.091 3.599 0.028 0.031\ 1 5 3.306 3.599 0.028 -0.016\ 1 5 3.304 3.599 0.028 -0.016\ 1 5 4.305 3.599 0.028 -0.015\ 1 5 3.781 3.599 0.028 -0.026\ 1 5 2.875 3.599 0.028 0.171\ 1 5 3.230 3.599 0.028 -0.006\ 1 5 4.321 3.599 0.028 -0.014\ 1 5 2.857 3.599 0.028 0.190\ 1 5 4.163 3.599 0.028 -0.017\ 1 5 5.274 3.599 0.028 -0.004\ 1 5 4.621 3.599 0.028 -0.010\ 1 5 3.397 3.599 0.028 -0.024\ 2 5 4.017 3.793 0.025 -0.022\ 2 5 3.150 3.793 0.025 0.070\ 2 5 3.083 3.793 0.025 0.110\ 2 5 3.952 3.793 0.025 -0.023\ 2 5 2.903 3.793 0.025 0.291\ 2 5 4.481 3.793 0.025 -0.014\ 2 5 5.524 3.793 0.025 -0.004\ 2 5 5.550 3.793 0.025 -0.004\ 2 5 4.243 3.793 0.025 -0.018\ 2 5 3.174 3.793 0.025 0.059\ 2 5 2.881 3.793 0.025 0.323\ 2 5 2.809 3.793 0.025 0.450\ 2 5 4.120 3.793 0.025 -0.020\ 2 5 3.082 3.793 0.025 0.110\ 2 5 3.107 3.793 0.025 0.094\ 2 5 4.604 3.793 0.025 -0.012\ 2 5 5.214 3.793 0.025 -0.006\ 5 5 2.743 2.970 0.022 -0.014\ 5 5 4.209 2.970 0.022 -0.004\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 2.668 2.970 0.022 -0.005\ 5 5 2.624 2.970 0.022 0.003\ 5 5 3.531 2.970 0.022 -0.012\ 5 5 2.550 2.970 0.022 0.024\ 5 5 4.268 2.970 0.022 -0.004\ 5 5 2.638 2.970 0.022 0.001\ 5 5 4.876 2.970 0.022 -0.002\ 5 5 5.231 2.970 0.022 -0.001\ 5 5 2.375 2.970 0.022 0.129\ 5 5 4.202 2.970 0.022 -0.004\ 5 5 3.772 2.970 0.022 -0.008\ 5 5 4.272 2.970 0.022 -0.004\ 5 5 2.299 2.970 0.022 0.217\ 5 5 2.917 2.970 0.022 -0.021\ 5 5 3.997 2.970 0.022 -0.006\ 5 5 3.115 2.970 0.022 -0.020\ 5 5 4.139 2.970 0.022 -0.005\ 5 5 4.173 2.970 0.022 -0.004\ 5 5 2.759 2.970 0.022 -0.015\ 5 5 3.775 2.970 0.022 -0.008\ 5 5 4.286 2.970 0.022 -0.004\ 5 5 3.699 2.970 0.022 -0.009\ 5 5 4.140 2.970 0.022 -0.005\ 5 5 3.146 2.970 0.022 -0.019\ 5 5 4.019 2.970 0.022 -0.005\ 5 5 4.060 2.970 0.022 -0.005\ 5 5 2.655 2.970 0.022 -0.003\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.622 2.970 0.022 0.004\ 5 5 5.269 2.970 0.022 -0.001\ 5 5 4.704 2.970 0.022 -0.002\ 5 5 2.643 2.970 0.022 -0.000\ 5 5 4.269 2.970 0.022 -0.004\ 5 5 4.790 2.970 0.022 -0.002\ 5 5 2.993 2.970 0.022 -0.021\ 5 5 3.947 2.970 0.022 -0.006\ 5 5 2.633 2.970 0.022 0.002\ 5 5 4.307 2.970 0.022 -0.004\ 5 5 4.304 2.970 0.022 -0.004\ 5 5 3.590 2.970 0.022 -0.011\ 5 5 3.448 2.970 0.022 -0.013\ 5 5 5.178 2.970 0.022 -0.001\ 5 5 3.957 2.970 0.022 -0.006\ 5 5 3.421 2.970 0.022 -0.014\ 5 5 3.420 2.970 0.022 -0.014\ 5 5 5.297 2.970 0.022 -0.001\ 5 5 4.703 2.970 0.022 -0.002\ 5 5 5.972 2.970 0.022 -0.000\ 5 5 5.116 2.970 0.022 -0.001\ 5 5 2.646 2.970 0.022 -0.001\ 5 5 4.060 2.970 0.022 -0.005\ 5 5 5.732 2.970 0.022 -0.001\ 5 5 4.811 2.970 0.022 -0.002\ 5 5 2.654 2.970 0.022 -0.002\ 5 5 4.085 2.970 0.022 -0.005\ 5 5 2.638 2.970 0.022 0.001\ 5 5 6.562 2.970 0.022 -0.000\ 5 5 5.023 2.970 0.022 -0.001\ 5 5 6.599 2.970 0.022 -0.000\ 5 5 6.050 2.970 0.022 -0.000\ 5 5 2.557 2.970 0.022 0.022\ TOTAL VAN DER WAALS ENERGY = 12.80162 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\ -----------------------------------------------------\ 2 1 2.910 -0.288 0.138 -3.409\ 2 1 3.929 -0.288 0.138 -2.524\ 2 2 4.692 -0.288 -0.288 5.879\ 2 2 4.275 -0.288 -0.288 6.452\ 2 5 5.743 -0.288 0.150 -2.500\ 2 5 5.084 -0.288 0.150 -2.824\ 1 2 3.544 0.138 -0.288 -2.799\ 1 2 3.475 0.138 -0.288 -2.854\ 1 5 3.410 0.138 0.150 1.514\ 1 5 4.523 0.138 0.150 1.522\ 1 5 4.420 0.138 0.150 1.557\ 1 5 3.285 0.138 0.150 1.571\ 1 5 3.869 0.138 0.150 1.779\ 1 5 3.443 0.138 0.150 1.499\ 2 1 4.333 -0.288 0.138 -3.052\ 2 2 4.676 -0.288 -0.288 5.898\ 2 2 3.898 -0.288 -0.288 5.307\ 2 5 5.722 -0.288 0.150 -2.509\ 2 5 4.472 -0.288 0.150 -3.210\ 1 1 3.549 0.138 0.138 1.340\ 1 2 3.507 0.138 -0.288 -2.828\ 1 5 3.408 0.138 0.150 1.515\ 1 5 4.476 0.138 0.150 1.538\ 1 5 3.124 0.138 0.150 1.652\ 1 5 5.324 0.138 0.150 1.293\ 1 5 4.671 0.138 0.150 1.474\ 1 5 3.447 0.138 0.150 1.498\ 2 5 5.574 -0.288 0.150 -2.575\ 2 5 5.600 -0.288 0.150 -2.563\ 2 5 4.654 -0.288 0.150 -3.085\ 2 5 5.264 -0.288 0.150 -2.727\ 5 5 2.688 0.150 0.150 2.084\ 5 5 6.612 0.150 0.150 1.130\ 5 5 5.073 0.150 0.150 1.473\ 5 5 6.649 0.150 0.150 1.124\ 5 5 6.100 0.150 0.150 1.225\ 5 5 2.607 0.150 0.150 2.150\ TOTAL ELECTROSTATIC ENERGY = 13.01367 kcal/mol\ \ TOTAL ENERGY = 55.37344 kcal/mol\ \ \ 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 1.512 1.482 4.539 0.030 0.273\ 2 2 0 1.342 1.333 9.505 0.009 0.050\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 1 1 0 1.553 1.508 4.258 0.045 0.561\ 1 1 0 1.538 1.508 4.258 0.030 0.253\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.565 1.508 4.258 0.057 0.886\ 1 1 0 1.532 1.508 4.258 0.024 0.162\ 1 5 0 1.098 1.093 4.766 0.005 0.009\ 1 1 0 1.553 1.508 4.258 0.045 0.558\ 2 1 0 1.493 1.482 4.539 0.011 0.042\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 2 0 1.514 1.482 4.539 0.032 0.306\ 2 5 0 1.079 1.083 5.170 -0.004 0.006\ 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 1.096 1.093 4.766 0.003 0.003\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 2 0 1.497 1.482 4.539 0.015 0.076\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 2 2 0 1.338 1.333 9.505 0.005 0.016\ 2 5 0 1.082 1.083 5.170 -0.001 0.001\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ TOTAL BOND STRETCHING ENERGY = 3.46751 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 0 107.291 122.141 0.672 -14.850 3.586\ 1 2 5 0 125.945 120.108 0.446 5.837 0.320\ 2 2 5 0 126.644 121.004 0.535 5.640 0.358\ 2 1 1 0 110.835 109.445 0.736 1.390 0.031\ 2 1 1 0 98.169 109.445 0.736 -11.276 2.213\ 2 1 5 0 114.804 110.292 0.632 4.512 0.273\ 1 1 1 0 100.196 109.608 0.851 -9.412 1.761\ 1 1 5 0 115.740 110.549 0.636 5.191 0.362\ 1 1 5 0 114.874 110.549 0.636 4.325 0.253\ 1 1 1 0 102.447 109.608 0.851 -7.161 1.005\ 1 1 1 0 117.799 109.608 0.851 8.191 1.180\ 1 1 5 0 109.225 110.549 0.636 -1.324 0.025\ 1 1 1 0 106.832 109.608 0.851 -2.776 0.147\ 1 1 5 0 109.851 110.549 0.636 -0.698 0.007\ 1 1 5 0 110.229 110.549 0.636 -0.320 0.001\ 1 1 1 0 102.681 109.608 0.851 -6.927 0.938\ 1 1 2 0 103.924 109.445 0.736 -5.521 0.511\ 1 1 5 0 110.037 110.549 0.636 -0.512 0.004\ 1 1 2 0 118.588 109.445 0.736 9.143 1.262\ 1 1 5 0 110.537 110.549 0.636 -0.012 0.000\ 2 1 5 0 110.366 110.292 0.632 0.074 0.000\ 2 2 1 0 107.274 122.141 0.672 -14.867 3.595\ 2 2 5 0 126.783 121.004 0.535 5.779 0.376\ 1 2 5 0 125.809 120.108 0.446 5.701 0.305\ 1 1 2 0 110.625 109.445 0.736 1.180 0.022\ 1 1 1 0 100.161 109.608 0.851 -9.447 1.775\ 1 1 5 0 115.893 110.549 0.636 5.344 0.383\ 2 1 1 0 98.118 109.445 0.736 -11.327 2.234\ 2 1 5 0 114.809 110.292 0.632 4.517 0.274\ 1 1 5 0 114.974 110.549 0.636 4.425 0.264\ 1 1 1 0 93.557 109.608 0.851 -16.051 5.346\ 1 1 5 0 113.406 110.549 0.636 2.857 0.112\ 1 1 5 0 113.536 110.549 0.636 2.987 0.122\ 1 1 5 0 113.392 110.549 0.636 2.843 0.110\ 1 1 5 0 113.549 110.549 0.636 3.000 0.123\ 5 1 5 0 108.875 108.836 0.516 0.039 0.000\ 1 1 2 0 104.078 109.445 0.736 -5.367 0.482\ 1 1 5 0 113.023 110.549 0.636 2.474 0.084\ 1 1 5 0 110.512 110.549 0.636 -0.037 0.000\ 2 1 5 0 111.531 110.292 0.632 1.239 0.021\ 2 1 5 0 109.651 110.292 0.632 -0.641 0.006\ 5 1 5 0 108.012 108.836 0.516 -0.824 0.008\ 1 2 2 0 113.132 122.141 0.672 -9.009 1.271\ 1 2 5 0 122.728 120.108 0.446 2.620 0.066\ 2 2 5 0 124.134 121.004 0.535 3.130 0.112\ 1 2 2 0 112.028 122.141 0.672 -10.113 1.613\ 1 2 5 0 123.443 120.108 0.446 3.335 0.106\ 2 2 5 0 124.529 121.004 0.535 3.525 0.142\ TOTAL ANGLE BENDING ENERGY = 33.19098 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 0 107.291 -14.850 0.203 0.207 -0.292\ 1 2 5 0 125.945 5.837 0.215 0.128 0.087\ 2 2 5 0 126.644 5.640 0.207 0.157 0.017\ 2 1 1 0 110.835 1.390 0.197 0.136 0.042\ 2 1 1 0 98.169 -11.276 0.197 0.136 -0.280\ 2 1 5 0 114.804 4.512 0.234 0.088 0.077\ 1 1 1 0 100.196 -9.412 0.206 0.206 -0.362\ 1 1 5 0 115.740 5.191 0.227 0.070 0.130\ 1 1 5 0 114.874 4.325 0.227 0.070 0.071\ 1 1 1 0 102.447 -7.161 0.206 0.206 -0.377\ 1 1 1 0 117.799 8.191 0.206 0.206 0.289\ 1 1 5 0 109.225 -1.324 0.227 0.070 -0.035\ 1 1 1 0 106.832 -2.776 0.206 0.206 -0.116\ 1 1 5 0 109.851 -0.698 0.227 0.070 -0.023\ 1 1 5 0 110.229 -0.320 0.227 0.070 -0.005\ 1 1 1 0 102.681 -6.927 0.206 0.206 -0.364\ 1 1 2 0 103.924 -5.521 0.136 0.197 -0.139\ 1 1 5 0 110.037 -0.512 0.227 0.070 -0.017\ 1 1 2 0 118.588 9.143 0.136 0.197 0.191\ 1 1 5 0 110.537 -0.012 0.227 0.070 -0.000\ 2 1 5 0 110.366 0.074 0.234 0.088 0.001\ 2 2 1 0 107.274 -14.867 0.207 0.203 -0.306\ 2 2 5 0 126.783 5.779 0.207 0.157 0.017\ 1 2 5 0 125.809 5.701 0.215 0.128 0.090\ 1 1 2 0 110.625 1.180 0.136 0.197 0.036\ 1 1 1 0 100.161 -9.447 0.206 0.206 -0.359\ 1 1 5 0 115.893 5.344 0.227 0.070 0.134\ 2 1 1 0 98.118 -11.327 0.197 0.136 -0.289\ 2 1 5 0 114.809 4.517 0.234 0.088 0.082\ 1 1 5 0 114.974 4.425 0.227 0.070 0.071\ 1 1 1 0 93.557 -16.051 0.206 0.206 -0.486\ 1 1 5 0 113.406 2.857 0.227 0.070 0.050\ 1 1 5 0 113.536 2.987 0.227 0.070 0.053\ 1 1 5 0 113.392 2.843 0.227 0.070 0.048\ 1 1 5 0 113.549 3.000 0.227 0.070 0.052\ 5 1 5 0 108.875 0.039 0.115 0.115 0.000\ 1 1 2 0 104.078 -5.367 0.136 0.197 -0.084\ 1 1 5 0 113.023 2.474 0.227 0.070 0.034\ 1 1 5 0 110.512 -0.037 0.227 0.070 -0.001\ 2 1 5 0 111.531 1.239 0.234 0.088 0.011\ 2 1 5 0 109.651 -0.641 0.234 0.088 -0.006\ 5 1 5 0 108.012 -0.824 0.115 0.115 -0.001\ 1 2 2 0 113.132 -9.009 0.203 0.207 -0.094\ 1 2 5 0 122.728 2.620 0.215 0.128 0.021\ 2 2 5 0 124.134 3.130 0.207 0.157 0.007\ 1 2 2 0 112.028 -10.113 0.203 0.207 -0.085\ 1 2 5 0 123.443 3.335 0.215 0.128 0.019\ 2 2 5 0 124.529 3.525 0.207 0.157 0.007\ TOTAL STRETCH BENDING ENERGY = -2.08218 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 -68.884 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 107.338 0.075 0.000 0.358 0.346\ 1 1 2 2 5 35.356 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 -148.422 0.075 0.000 0.358 0.199\ 5 1 2 2 0 157.663 0.501 -0.410 -0.535 -0.203\ 5 1 2 5 0 -26.115 -0.523 -0.228 0.208 -0.415\ 1 2 2 1 5 0.004 0.000 12.000 0.000 0.000\ 1 2 2 5 0 -176.184 0.000 12.000 0.000 0.053\ 5 2 2 1 0 175.968 0.000 12.000 0.000 0.059\ 5 2 2 5 0 -0.220 0.000 12.000 0.000 0.000\ 2 1 1 1 0 65.720 -0.295 0.438 0.584 0.169\ 2 1 1 1 0 -51.125 -0.295 0.438 0.584 0.056\ 2 1 1 5 0 -177.840 0.321 -0.411 0.144 -0.000\ 1 1 1 1 5 -37.160 0.144 -0.547 1.126 0.287\ 1 1 1 1 0 -154.006 0.103 0.681 0.332 0.267\ 1 1 1 5 0 79.279 0.639 -0.630 0.264 -0.168\ 5 1 1 1 0 -161.297 0.639 -0.630 0.264 0.010\ 5 1 1 1 0 81.857 0.639 -0.630 0.264 -0.175\ 5 1 1 5 0 -44.857 0.284 -1.386 0.314 -0.400\ 1 1 1 2 5 -53.828 0.200 -0.800 1.500 -0.323\ 1 1 1 1 5 59.182 0.144 -0.547 1.126 -0.294\ 1 1 1 5 0 -176.084 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 -171.239 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -58.228 0.639 -0.630 0.264 0.033\ 5 1 1 5 0 66.505 0.284 -1.386 0.314 -0.958\ 5 1 1 2 0 63.798 0.321 -0.411 0.144 -0.098\ 5 1 1 1 0 176.809 0.639 -0.630 0.264 0.000\ 5 1 1 5 0 -58.458 0.284 -1.386 0.314 -0.790\ 1 1 1 1 5 0.190 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -123.943 -0.295 0.438 0.584 0.814\ 1 1 1 5 0 117.888 0.639 -0.630 0.264 -0.059\ 1 1 1 1 0 124.644 0.103 0.681 0.332 0.810\ 1 1 1 2 5 0.511 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -117.657 0.639 -0.630 0.264 -0.060\ 5 1 1 1 0 -115.799 0.639 -0.630 0.264 -0.069\ 5 1 1 2 0 120.069 0.321 -0.411 0.144 -0.084\ 5 1 1 5 0 1.900 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 114.357 -0.295 0.438 0.584 0.848\ 1 1 1 5 0 -6.820 0.639 -0.630 0.264 0.884\ 1 1 1 5 0 -127.998 0.639 -0.630 0.264 -0.016\ 1 1 1 2 5 -0.103 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -121.280 0.639 -0.630 0.264 -0.043\ 1 1 1 5 0 117.542 0.639 -0.630 0.264 -0.061\ 5 1 1 2 0 -119.416 0.321 -0.411 0.144 -0.086\ 5 1 1 5 0 119.407 0.284 -1.386 0.314 -0.666\ 5 1 1 5 0 -1.771 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 -65.897 -0.295 0.438 0.584 0.171\ 1 1 1 1 5 36.857 0.144 -0.547 1.126 0.298\ 1 1 1 5 0 161.176 0.639 -0.630 0.264 0.011\ 2 1 1 2 0 47.902 0.000 0.000 0.300 0.029\ 2 1 1 1 0 150.655 -0.295 0.438 0.584 0.368\ 2 1 1 5 0 -85.026 0.321 -0.411 0.144 -0.180\ 5 1 1 2 0 176.759 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -80.487 0.639 -0.630 0.264 -0.172\ 5 1 1 5 0 43.831 0.284 -1.386 0.314 -0.367\ 2 2 1 1 5 -0.801 0.000 0.000 -0.650 -0.650\ 2 2 1 1 0 -113.922 -0.494 0.274 -0.630 -0.532\ 2 2 1 5 0 117.141 0.501 -0.410 -0.535 -0.720\ 5 2 1 1 0 179.337 0.075 0.000 0.358 0.000\ 5 2 1 1 0 66.216 0.075 0.000 0.358 0.062\ 5 2 1 5 0 -62.721 -0.523 -0.228 0.208 -0.560\ 1 1 2 2 0 68.751 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -107.262 0.075 0.000 0.358 0.346\ 1 1 2 2 5 -35.378 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 148.609 0.075 0.000 0.358 0.198\ 5 1 2 2 0 -157.774 0.501 -0.410 -0.535 -0.202\ 5 1 2 5 0 26.212 -0.523 -0.228 0.208 -0.416\ 1 1 1 1 5 -58.985 0.144 -0.547 1.126 -0.292\ 1 1 1 2 5 53.787 0.200 -0.800 1.500 -0.322\ 1 1 1 5 0 176.063 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 58.438 0.639 -0.630 0.264 0.030\ 5 1 1 2 0 171.209 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -66.515 0.284 -1.386 0.314 -0.958\ 5 1 1 1 0 -176.601 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.829 0.321 -0.411 0.144 -0.098\ 5 1 1 5 0 58.447 0.284 -1.386 0.314 -0.790\ 1 1 2 2 5 -0.412 0.000 0.000 -0.650 -0.650\ 1 1 2 5 0 -179.595 0.075 0.000 0.358 0.000\ 5 1 2 2 0 121.756 0.501 -0.410 -0.535 -0.712\ 5 1 2 5 0 -57.427 -0.523 -0.228 0.208 -0.563\ 5 1 2 2 0 -118.651 0.501 -0.410 -0.535 -0.720\ 5 1 2 5 0 62.167 -0.523 -0.228 0.208 -0.561\ 1 2 2 1 5 0.794 0.000 12.000 0.000 0.002\ 1 2 2 5 0 -179.345 0.000 12.000 0.000 0.002\ 5 2 2 1 0 179.963 0.000 12.000 0.000 0.000\ 5 2 2 5 0 -0.176 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -2.94957 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 -3.058 0.013 0.003\ 5 2 2 1 0 3.640 0.013 0.004\ 1 2 5 2 0 3.607 0.013 0.004\ 2 2 1 5 0 -3.232 0.013 0.003\ 5 2 1 2 0 3.806 0.013 0.004\ 2 2 5 1 0 3.854 0.013 0.004\ 1 2 2 5 0 0.688 0.013 0.000\ 5 2 2 1 0 -0.764 0.013 0.000\ 1 2 5 2 0 -0.752 0.013 0.000\ 1 2 2 5 0 0.115 0.013 0.000\ 5 2 2 1 0 -0.129 0.013 0.000\ 1 2 5 2 0 -0.127 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.02196 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.907 4.075 0.067 1.909\ 2 1 3.049 4.075 0.067 1.070\ 2 2 3.549 4.193 0.068 0.120\ 2 2 3.483 4.193 0.068 0.193\ 2 5 3.466 3.793 0.025 -0.012\ 2 5 3.896 3.793 0.025 -0.024\ 2 5 3.254 3.793 0.025 0.028\ 2 5 3.319 3.793 0.025 0.011\ 2 5 2.593 3.793 0.025 1.116\ 2 5 2.776 3.793 0.025 0.522\ 2 5 4.056 3.793 0.025 -0.021\ 2 5 4.355 3.793 0.025 -0.016\ 2 5 4.252 3.793 0.025 -0.018\ 1 2 3.536 4.075 0.067 0.047\ 1 2 3.458 4.075 0.067 0.109\ 1 5 3.162 3.599 0.028 0.009\ 1 5 3.355 3.599 0.028 -0.021\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 2.712 3.599 0.028 0.411\ 1 5 3.412 3.599 0.028 -0.024\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 4.400 3.599 0.028 -0.013\ 1 2 2.911 4.075 0.067 1.879\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.876 3.599 0.028 -0.024\ 1 5 3.429 3.599 0.028 -0.025\ 1 5 2.604 3.599 0.028 0.683\ 1 5 3.389 3.599 0.028 -0.023\ 1 5 3.430 3.599 0.028 -0.025\ 1 5 3.456 3.599 0.028 -0.026\ 1 5 3.873 3.599 0.028 -0.024\ 1 5 3.425 3.599 0.028 -0.025\ 1 5 3.298 3.599 0.028 -0.015\ 1 5 2.604 3.599 0.028 0.682\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 3.262 3.599 0.028 -0.011\ 1 5 3.213 3.599 0.028 -0.003\ 1 5 3.387 3.599 0.028 -0.023\ 2 1 3.549 4.075 0.067 0.039\ 2 2 3.528 4.193 0.068 0.141\ 2 2 3.013 4.193 0.068 1.789\ 2 5 3.252 3.793 0.025 0.029\ 2 5 3.888 3.793 0.025 -0.024\ 2 5 3.474 3.793 0.025 -0.013\ 2 5 3.319 3.793 0.025 0.011\ 2 5 2.592 3.793 0.025 1.117\ 2 5 3.561 3.793 0.025 -0.020\ 2 5 4.612 3.793 0.025 -0.012\ 2 5 4.328 3.793 0.025 -0.016\ 2 5 3.506 3.793 0.025 -0.016\ 1 1 3.534 3.938 0.068 -0.013\ 1 2 3.502 4.075 0.067 0.072\ 1 5 3.357 3.599 0.028 -0.021\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 3.149 3.599 0.028 0.012\ 1 5 3.959 3.599 0.028 -0.022\ 1 5 4.436 3.599 0.028 -0.012\ 1 5 4.477 3.599 0.028 -0.012\ 1 5 3.115 3.599 0.028 0.023\ 1 1 3.776 3.938 0.068 -0.063\ 1 2 4.305 4.075 0.067 -0.060\ 1 2 3.730 4.075 0.067 -0.035\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 2.750 3.599 0.028 0.339\ 1 5 2.776 3.599 0.028 0.296\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 4.089 3.599 0.028 -0.019\ 1 5 4.530 3.599 0.028 -0.011\ 1 5 5.353 3.599 0.028 -0.004\ 1 5 4.449 3.599 0.028 -0.012\ 1 5 3.448 3.599 0.028 -0.026\ 1 5 3.152 3.599 0.028 0.012\ 1 5 3.209 3.599 0.028 -0.002\ 1 5 4.283 3.599 0.028 -0.015\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.132 3.599 0.028 -0.018\ 1 5 4.712 3.599 0.028 -0.009\ 1 5 3.404 3.599 0.028 -0.024\ 2 5 4.015 3.793 0.025 -0.022\ 2 5 4.323 3.793 0.025 -0.016\ 2 5 3.134 3.793 0.025 0.079\ 2 5 3.067 3.793 0.025 0.120\ 2 5 3.976 3.793 0.025 -0.023\ 2 5 4.269 3.793 0.025 -0.017\ 2 5 4.714 3.793 0.025 -0.010\ 2 5 5.249 3.793 0.025 -0.005\ 2 5 4.215 3.793 0.025 -0.018\ 2 5 4.437 3.793 0.025 -0.014\ 2 5 3.154 3.793 0.025 0.068\ 2 5 3.429 3.793 0.025 -0.008\ 2 5 3.160 3.793 0.025 0.065\ 2 5 4.092 3.793 0.025 -0.021\ 2 5 4.669 3.793 0.025 -0.011\ 2 5 3.122 3.793 0.025 0.085\ 2 5 3.084 3.793 0.025 0.109\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.226 2.970 0.022 -0.004\ 5 5 4.898 2.970 0.022 -0.002\ 5 5 2.632 2.970 0.022 0.002\ 5 5 4.265 2.970 0.022 -0.004\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 3.432 2.970 0.022 -0.013\ 5 5 2.829 2.970 0.022 -0.019\ 5 5 4.409 2.970 0.022 -0.003\ 5 5 4.638 2.970 0.022 -0.002\ 5 5 4.967 2.970 0.022 -0.001\ 5 5 2.510 2.970 0.022 0.040\ 5 5 4.033 2.970 0.022 -0.005\ 5 5 4.264 2.970 0.022 -0.004\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.623 2.970 0.022 0.004\ 5 5 3.033 2.970 0.022 -0.021\ 5 5 3.703 2.970 0.022 -0.009\ 5 5 5.250 2.970 0.022 -0.001\ 5 5 5.427 2.970 0.022 -0.001\ 5 5 2.314 2.970 0.022 0.197\ 5 5 4.892 2.970 0.022 -0.002\ 5 5 4.018 2.970 0.022 -0.005\ 5 5 2.541 2.970 0.022 0.027\ 5 5 3.770 2.970 0.022 -0.008\ 5 5 2.927 2.970 0.022 -0.021\ 5 5 2.295 2.970 0.022 0.222\ 5 5 4.126 2.970 0.022 -0.005\ 5 5 4.152 2.970 0.022 -0.004\ 5 5 4.228 2.970 0.022 -0.004\ 5 5 2.528 2.970 0.022 0.032\ 5 5 2.573 2.970 0.022 0.017\ 5 5 3.798 2.970 0.022 -0.008\ 5 5 4.128 2.970 0.022 -0.005\ 5 5 3.664 2.970 0.022 -0.009\ 5 5 4.048 2.970 0.022 -0.005\ 5 5 2.670 2.970 0.022 -0.005\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 3.433 2.970 0.022 -0.013\ 5 5 4.213 2.970 0.022 -0.004\ 5 5 5.372 2.970 0.022 -0.001\ 5 5 4.586 2.970 0.022 -0.002\ 5 5 3.647 2.970 0.022 -0.010\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.624 2.970 0.022 0.004\ 5 5 5.001 2.970 0.022 -0.001\ 5 5 5.385 2.970 0.022 -0.001\ 5 5 5.178 2.970 0.022 -0.001\ 5 5 3.326 2.970 0.022 -0.016\ 5 5 4.631 2.970 0.022 -0.002\ 5 5 4.678 2.970 0.022 -0.002\ 5 5 5.795 2.970 0.022 -0.001\ 5 5 4.803 2.970 0.022 -0.002\ 5 5 4.856 2.970 0.022 -0.002\ 5 5 5.506 2.970 0.022 -0.001\ 5 5 6.260 2.970 0.022 -0.000\ 5 5 5.308 2.970 0.022 -0.001\ 5 5 2.652 2.970 0.022 -0.002\ 5 5 4.098 2.970 0.022 -0.005\ 5 5 2.650 2.970 0.022 -0.002\ 5 5 4.063 2.970 0.022 -0.005\ 5 5 2.558 2.970 0.022 0.021\ TOTAL VAN DER WAALS ENERGY = 12.35755 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\ -----------------------------------------------------\ 2 1 2.957 -0.288 0.138 -3.355\ 2 1 3.099 -0.288 0.138 -3.201\ 2 2 3.599 -0.288 -0.288 7.665\ 2 2 3.533 -0.288 -0.288 7.807\ 2 5 4.405 -0.288 0.150 -3.259\ 2 5 4.302 -0.288 0.150 -3.337\ 1 2 3.586 0.138 -0.288 -2.766\ 1 2 3.508 0.138 -0.288 -2.828\ 1 5 3.405 0.138 0.150 1.516\ 1 5 4.570 0.138 0.150 1.506\ 1 5 4.450 0.138 0.150 1.547\ 1 5 3.923 0.138 0.150 1.755\ 1 5 3.348 0.138 0.150 1.542\ 1 5 3.437 0.138 0.150 1.502\ 2 1 3.599 -0.288 0.138 -3.675\ 2 2 3.578 -0.288 -0.288 7.708\ 2 2 3.063 -0.288 -0.288 6.754\ 2 5 4.378 -0.288 0.150 -3.279\ 2 5 3.556 -0.288 0.150 -4.036\ 1 1 3.584 0.138 0.138 1.327\ 1 2 3.552 0.138 -0.288 -2.792\ 1 5 3.407 0.138 0.150 1.516\ 1 5 4.527 0.138 0.150 1.521\ 1 5 3.165 0.138 0.150 1.631\ 1 5 3.498 0.138 0.150 1.968\ 1 5 4.333 0.138 0.150 1.589\ 1 5 3.454 0.138 0.150 1.495\ 2 5 4.065 -0.288 0.150 -3.532\ 2 5 4.026 -0.288 0.150 -3.565\ 2 5 4.265 -0.288 0.150 -3.366\ 2 5 3.479 -0.288 0.150 -4.126\ 5 5 2.682 0.150 0.150 2.089\ 5 5 4.688 0.150 0.150 1.594\ 5 5 5.017 0.150 0.150 1.489\ 5 5 4.636 0.150 0.150 1.612\ 5 5 3.697 0.150 0.150 2.021\ 5 5 2.608 0.150 0.150 2.149\ TOTAL ELECTROSTATIC ENERGY = 14.18445 kcal/mol\ \ TOTAL ENERGY = 58.19070 kcal/mol\ \ 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 1.512 1.482 4.539 0.030 0.273\ 2 2 0 1.342 1.333 9.505 0.009 0.050\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 1 1 0 1.553 1.508 4.258 0.045 0.561\ 1 1 0 1.538 1.508 4.258 0.030 0.253\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.565 1.508 4.258 0.057 0.886\ 1 1 0 1.532 1.508 4.258 0.024 0.162\ 1 5 0 1.098 1.093 4.766 0.005 0.009\ 1 1 0 1.553 1.508 4.258 0.045 0.558\ 2 1 0 1.493 1.482 4.539 0.011 0.042\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 2 0 1.514 1.482 4.539 0.032 0.306\ 2 5 0 1.079 1.083 5.170 -0.004 0.006\ 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 1.096 1.093 4.766 0.003 0.003\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 2 0 1.497 1.482 4.539 0.015 0.076\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 2 2 0 1.338 1.333 9.505 0.005 0.016\ 2 5 0 1.082 1.083 5.170 -0.001 0.001\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ TOTAL BOND STRETCHING ENERGY = 3.46751 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 0 107.291 122.141 0.672 -14.850 3.586\ 1 2 5 0 125.945 120.108 0.446 5.837 0.320\ 2 2 5 0 126.644 121.004 0.535 5.640 0.358\ 2 1 1 0 110.835 109.445 0.736 1.390 0.031\ 2 1 1 0 98.169 109.445 0.736 -11.276 2.213\ 2 1 5 0 114.804 110.292 0.632 4.512 0.273\ 1 1 1 0 100.196 109.608 0.851 -9.412 1.761\ 1 1 5 0 115.740 110.549 0.636 5.191 0.362\ 1 1 5 0 114.874 110.549 0.636 4.325 0.253\ 1 1 1 0 102.447 109.608 0.851 -7.161 1.005\ 1 1 1 0 117.799 109.608 0.851 8.191 1.180\ 1 1 5 0 109.225 110.549 0.636 -1.324 0.025\ 1 1 1 0 106.832 109.608 0.851 -2.776 0.147\ 1 1 5 0 109.851 110.549 0.636 -0.698 0.007\ 1 1 5 0 110.229 110.549 0.636 -0.320 0.001\ 1 1 1 0 102.681 109.608 0.851 -6.927 0.938\ 1 1 2 0 103.924 109.445 0.736 -5.521 0.511\ 1 1 5 0 110.037 110.549 0.636 -0.512 0.004\ 1 1 2 0 118.588 109.445 0.736 9.143 1.262\ 1 1 5 0 110.537 110.549 0.636 -0.012 0.000\ 2 1 5 0 110.366 110.292 0.632 0.074 0.000\ 2 2 1 0 107.274 122.141 0.672 -14.867 3.595\ 2 2 5 0 126.783 121.004 0.535 5.779 0.376\ 1 2 5 0 125.809 120.108 0.446 5.701 0.305\ 1 1 2 0 110.625 109.445 0.736 1.180 0.022\ 1 1 1 0 100.161 109.608 0.851 -9.447 1.775\ 1 1 5 0 115.893 110.549 0.636 5.344 0.383\ 2 1 1 0 98.118 109.445 0.736 -11.327 2.234\ 2 1 5 0 114.809 110.292 0.632 4.517 0.274\ 1 1 5 0 114.974 110.549 0.636 4.425 0.264\ 1 1 1 0 93.557 109.608 0.851 -16.051 5.346\ 1 1 5 0 113.406 110.549 0.636 2.857 0.112\ 1 1 5 0 113.536 110.549 0.636 2.987 0.122\ 1 1 5 0 113.392 110.549 0.636 2.843 0.110\ 1 1 5 0 113.549 110.549 0.636 3.000 0.123\ 5 1 5 0 108.875 108.836 0.516 0.039 0.000\ 1 1 2 0 104.078 109.445 0.736 -5.367 0.482\ 1 1 5 0 113.023 110.549 0.636 2.474 0.084\ 1 1 5 0 110.512 110.549 0.636 -0.037 0.000\ 2 1 5 0 111.531 110.292 0.632 1.239 0.021\ 2 1 5 0 109.651 110.292 0.632 -0.641 0.006\ 5 1 5 0 108.012 108.836 0.516 -0.824 0.008\ 1 2 2 0 113.132 122.141 0.672 -9.009 1.271\ 1 2 5 0 122.728 120.108 0.446 2.620 0.066\ 2 2 5 0 124.134 121.004 0.535 3.130 0.112\ 1 2 2 0 112.028 122.141 0.672 -10.113 1.613\ 1 2 5 0 123.443 120.108 0.446 3.335 0.106\ 2 2 5 0 124.529 121.004 0.535 3.525 0.142\ TOTAL ANGLE BENDING ENERGY = 33.19098 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 0 107.291 -14.850 0.203 0.207 -0.292\ 1 2 5 0 125.945 5.837 0.215 0.128 0.087\ 2 2 5 0 126.644 5.640 0.207 0.157 0.017\ 2 1 1 0 110.835 1.390 0.197 0.136 0.042\ 2 1 1 0 98.169 -11.276 0.197 0.136 -0.280\ 2 1 5 0 114.804 4.512 0.234 0.088 0.077\ 1 1 1 0 100.196 -9.412 0.206 0.206 -0.362\ 1 1 5 0 115.740 5.191 0.227 0.070 0.130\ 1 1 5 0 114.874 4.325 0.227 0.070 0.071\ 1 1 1 0 102.447 -7.161 0.206 0.206 -0.377\ 1 1 1 0 117.799 8.191 0.206 0.206 0.289\ 1 1 5 0 109.225 -1.324 0.227 0.070 -0.035\ 1 1 1 0 106.832 -2.776 0.206 0.206 -0.116\ 1 1 5 0 109.851 -0.698 0.227 0.070 -0.023\ 1 1 5 0 110.229 -0.320 0.227 0.070 -0.005\ 1 1 1 0 102.681 -6.927 0.206 0.206 -0.364\ 1 1 2 0 103.924 -5.521 0.136 0.197 -0.139\ 1 1 5 0 110.037 -0.512 0.227 0.070 -0.017\ 1 1 2 0 118.588 9.143 0.136 0.197 0.191\ 1 1 5 0 110.537 -0.012 0.227 0.070 -0.000\ 2 1 5 0 110.366 0.074 0.234 0.088 0.001\ 2 2 1 0 107.274 -14.867 0.207 0.203 -0.306\ 2 2 5 0 126.783 5.779 0.207 0.157 0.017\ 1 2 5 0 125.809 5.701 0.215 0.128 0.090\ 1 1 2 0 110.625 1.180 0.136 0.197 0.036\ 1 1 1 0 100.161 -9.447 0.206 0.206 -0.359\ 1 1 5 0 115.893 5.344 0.227 0.070 0.134\ 2 1 1 0 98.118 -11.327 0.197 0.136 -0.289\ 2 1 5 0 114.809 4.517 0.234 0.088 0.082\ 1 1 5 0 114.974 4.425 0.227 0.070 0.071\ 1 1 1 0 93.557 -16.051 0.206 0.206 -0.486\ 1 1 5 0 113.406 2.857 0.227 0.070 0.050\ 1 1 5 0 113.536 2.987 0.227 0.070 0.053\ 1 1 5 0 113.392 2.843 0.227 0.070 0.048\ 1 1 5 0 113.549 3.000 0.227 0.070 0.052\ 5 1 5 0 108.875 0.039 0.115 0.115 0.000\ 1 1 2 0 104.078 -5.367 0.136 0.197 -0.084\ 1 1 5 0 113.023 2.474 0.227 0.070 0.034\ 1 1 5 0 110.512 -0.037 0.227 0.070 -0.001\ 2 1 5 0 111.531 1.239 0.234 0.088 0.011\ 2 1 5 0 109.651 -0.641 0.234 0.088 -0.006\ 5 1 5 0 108.012 -0.824 0.115 0.115 -0.001\ 1 2 2 0 113.132 -9.009 0.203 0.207 -0.094\ 1 2 5 0 122.728 2.620 0.215 0.128 0.021\ 2 2 5 0 124.134 3.130 0.207 0.157 0.007\ 1 2 2 0 112.028 -10.113 0.203 0.207 -0.085\ 1 2 5 0 123.443 3.335 0.215 0.128 0.019\ 2 2 5 0 124.529 3.525 0.207 0.157 0.007\ TOTAL STRETCH BENDING ENERGY = -2.08218 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 -68.884 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 107.338 0.075 0.000 0.358 0.346\ 1 1 2 2 5 35.356 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 -148.422 0.075 0.000 0.358 0.199\ 5 1 2 2 0 157.663 0.501 -0.410 -0.535 -0.203\ 5 1 2 5 0 -26.115 -0.523 -0.228 0.208 -0.415\ 1 2 2 1 5 0.004 0.000 12.000 0.000 0.000\ 1 2 2 5 0 -176.184 0.000 12.000 0.000 0.053\ 5 2 2 1 0 175.968 0.000 12.000 0.000 0.059\ 5 2 2 5 0 -0.220 0.000 12.000 0.000 0.000\ 2 1 1 1 0 65.720 -0.295 0.438 0.584 0.169\ 2 1 1 1 0 -51.125 -0.295 0.438 0.584 0.056\ 2 1 1 5 0 -177.840 0.321 -0.411 0.144 -0.000\ 1 1 1 1 5 -37.160 0.144 -0.547 1.126 0.287\ 1 1 1 1 0 -154.006 0.103 0.681 0.332 0.267\ 1 1 1 5 0 79.279 0.639 -0.630 0.264 -0.168\ 5 1 1 1 0 -161.297 0.639 -0.630 0.264 0.010\ 5 1 1 1 0 81.857 0.639 -0.630 0.264 -0.175\ 5 1 1 5 0 -44.857 0.284 -1.386 0.314 -0.400\ 1 1 1 2 5 -53.828 0.200 -0.800 1.500 -0.323\ 1 1 1 1 5 59.182 0.144 -0.547 1.126 -0.294\ 1 1 1 5 0 -176.084 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 -171.239 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -58.228 0.639 -0.630 0.264 0.033\ 5 1 1 5 0 66.505 0.284 -1.386 0.314 -0.958\ 5 1 1 2 0 63.798 0.321 -0.411 0.144 -0.098\ 5 1 1 1 0 176.809 0.639 -0.630 0.264 0.000\ 5 1 1 5 0 -58.458 0.284 -1.386 0.314 -0.790\ 1 1 1 1 5 0.190 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -123.943 -0.295 0.438 0.584 0.814\ 1 1 1 5 0 117.888 0.639 -0.630 0.264 -0.059\ 1 1 1 1 0 124.644 0.103 0.681 0.332 0.810\ 1 1 1 2 5 0.511 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -117.657 0.639 -0.630 0.264 -0.060\ 5 1 1 1 0 -115.799 0.639 -0.630 0.264 -0.069\ 5 1 1 2 0 120.069 0.321 -0.411 0.144 -0.084\ 5 1 1 5 0 1.900 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 114.357 -0.295 0.438 0.584 0.848\ 1 1 1 5 0 -6.820 0.639 -0.630 0.264 0.884\ 1 1 1 5 0 -127.998 0.639 -0.630 0.264 -0.016\ 1 1 1 2 5 -0.103 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -121.280 0.639 -0.630 0.264 -0.043\ 1 1 1 5 0 117.542 0.639 -0.630 0.264 -0.061\ 5 1 1 2 0 -119.416 0.321 -0.411 0.144 -0.086\ 5 1 1 5 0 119.407 0.284 -1.386 0.314 -0.666\ 5 1 1 5 0 -1.771 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 -65.897 -0.295 0.438 0.584 0.171\ 1 1 1 1 5 36.857 0.144 -0.547 1.126 0.298\ 1 1 1 5 0 161.176 0.639 -0.630 0.264 0.011\ 2 1 1 2 0 47.902 0.000 0.000 0.300 0.029\ 2 1 1 1 0 150.655 -0.295 0.438 0.584 0.368\ 2 1 1 5 0 -85.026 0.321 -0.411 0.144 -0.180\ 5 1 1 2 0 176.759 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -80.487 0.639 -0.630 0.264 -0.172\ 5 1 1 5 0 43.831 0.284 -1.386 0.314 -0.367\ 2 2 1 1 5 -0.801 0.000 0.000 -0.650 -0.650\ 2 2 1 1 0 -113.922 -0.494 0.274 -0.630 -0.532\ 2 2 1 5 0 117.141 0.501 -0.410 -0.535 -0.720\ 5 2 1 1 0 179.337 0.075 0.000 0.358 0.000\ 5 2 1 1 0 66.216 0.075 0.000 0.358 0.062\ 5 2 1 5 0 -62.721 -0.523 -0.228 0.208 -0.560\ 1 1 2 2 0 68.751 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -107.262 0.075 0.000 0.358 0.346\ 1 1 2 2 5 -35.378 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 148.609 0.075 0.000 0.358 0.198\ 5 1 2 2 0 -157.774 0.501 -0.410 -0.535 -0.202\ 5 1 2 5 0 26.212 -0.523 -0.228 0.208 -0.416\ 1 1 1 1 5 -58.985 0.144 -0.547 1.126 -0.292\ 1 1 1 2 5 53.787 0.200 -0.800 1.500 -0.322\ 1 1 1 5 0 176.063 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 58.438 0.639 -0.630 0.264 0.030\ 5 1 1 2 0 171.209 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -66.515 0.284 -1.386 0.314 -0.958\ 5 1 1 1 0 -176.601 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.829 0.321 -0.411 0.144 -0.098\ 5 1 1 5 0 58.447 0.284 -1.386 0.314 -0.790\ 1 1 2 2 5 -0.412 0.000 0.000 -0.650 -0.650\ 1 1 2 5 0 -179.595 0.075 0.000 0.358 0.000\ 5 1 2 2 0 121.756 0.501 -0.410 -0.535 -0.712\ 5 1 2 5 0 -57.427 -0.523 -0.228 0.208 -0.563\ 5 1 2 2 0 -118.651 0.501 -0.410 -0.535 -0.720\ 5 1 2 5 0 62.167 -0.523 -0.228 0.208 -0.561\ 1 2 2 1 5 0.794 0.000 12.000 0.000 0.002\ 1 2 2 5 0 -179.345 0.000 12.000 0.000 0.002\ 5 2 2 1 0 179.963 0.000 12.000 0.000 0.000\ 5 2 2 5 0 -0.176 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -2.94957 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 -3.058 0.013 0.003\ 5 2 2 1 0 3.640 0.013 0.004\ 1 2 5 2 0 3.607 0.013 0.004\ 2 2 1 5 0 -3.232 0.013 0.003\ 5 2 1 2 0 3.806 0.013 0.004\ 2 2 5 1 0 3.854 0.013 0.004\ 1 2 2 5 0 0.688 0.013 0.000\ 5 2 2 1 0 -0.764 0.013 0.000\ 1 2 5 2 0 -0.752 0.013 0.000\ 1 2 2 5 0 0.115 0.013 0.000\ 5 2 2 1 0 -0.129 0.013 0.000\ 1 2 5 2 0 -0.127 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.02196 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.907 4.075 0.067 1.909\ 2 1 3.049 4.075 0.067 1.070\ 2 2 3.549 4.193 0.068 0.120\ 2 2 3.483 4.193 0.068 0.193\ 2 5 3.466 3.793 0.025 -0.012\ 2 5 3.896 3.793 0.025 -0.024\ 2 5 3.254 3.793 0.025 0.028\ 2 5 3.319 3.793 0.025 0.011\ 2 5 2.593 3.793 0.025 1.116\ 2 5 2.776 3.793 0.025 0.522\ 2 5 4.056 3.793 0.025 -0.021\ 2 5 4.355 3.793 0.025 -0.016\ 2 5 4.252 3.793 0.025 -0.018\ 1 2 3.536 4.075 0.067 0.047\ 1 2 3.458 4.075 0.067 0.109\ 1 5 3.162 3.599 0.028 0.009\ 1 5 3.355 3.599 0.028 -0.021\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 2.712 3.599 0.028 0.411\ 1 5 3.412 3.599 0.028 -0.024\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 4.400 3.599 0.028 -0.013\ 1 2 2.911 4.075 0.067 1.879\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.876 3.599 0.028 -0.024\ 1 5 3.429 3.599 0.028 -0.025\ 1 5 2.604 3.599 0.028 0.683\ 1 5 3.389 3.599 0.028 -0.023\ 1 5 3.430 3.599 0.028 -0.025\ 1 5 3.456 3.599 0.028 -0.026\ 1 5 3.873 3.599 0.028 -0.024\ 1 5 3.425 3.599 0.028 -0.025\ 1 5 3.298 3.599 0.028 -0.015\ 1 5 2.604 3.599 0.028 0.682\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 3.262 3.599 0.028 -0.011\ 1 5 3.213 3.599 0.028 -0.003\ 1 5 3.387 3.599 0.028 -0.023\ 2 1 3.549 4.075 0.067 0.039\ 2 2 3.528 4.193 0.068 0.141\ 2 2 3.013 4.193 0.068 1.789\ 2 5 3.252 3.793 0.025 0.029\ 2 5 3.888 3.793 0.025 -0.024\ 2 5 3.474 3.793 0.025 -0.013\ 2 5 3.319 3.793 0.025 0.011\ 2 5 2.592 3.793 0.025 1.117\ 2 5 3.561 3.793 0.025 -0.020\ 2 5 4.612 3.793 0.025 -0.012\ 2 5 4.328 3.793 0.025 -0.016\ 2 5 3.506 3.793 0.025 -0.016\ 1 1 3.534 3.938 0.068 -0.013\ 1 2 3.502 4.075 0.067 0.072\ 1 5 3.357 3.599 0.028 -0.021\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 3.149 3.599 0.028 0.012\ 1 5 3.959 3.599 0.028 -0.022\ 1 5 4.436 3.599 0.028 -0.012\ 1 5 4.477 3.599 0.028 -0.012\ 1 5 3.115 3.599 0.028 0.023\ 1 1 3.776 3.938 0.068 -0.063\ 1 2 4.305 4.075 0.067 -0.060\ 1 2 3.730 4.075 0.067 -0.035\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 2.750 3.599 0.028 0.339\ 1 5 2.776 3.599 0.028 0.296\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 4.089 3.599 0.028 -0.019\ 1 5 4.530 3.599 0.028 -0.011\ 1 5 5.353 3.599 0.028 -0.004\ 1 5 4.449 3.599 0.028 -0.012\ 1 5 3.448 3.599 0.028 -0.026\ 1 5 3.152 3.599 0.028 0.012\ 1 5 3.209 3.599 0.028 -0.002\ 1 5 4.283 3.599 0.028 -0.015\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.132 3.599 0.028 -0.018\ 1 5 4.712 3.599 0.028 -0.009\ 1 5 3.404 3.599 0.028 -0.024\ 2 5 4.015 3.793 0.025 -0.022\ 2 5 4.323 3.793 0.025 -0.016\ 2 5 3.134 3.793 0.025 0.079\ 2 5 3.067 3.793 0.025 0.120\ 2 5 3.976 3.793 0.025 -0.023\ 2 5 4.269 3.793 0.025 -0.017\ 2 5 4.714 3.793 0.025 -0.010\ 2 5 5.249 3.793 0.025 -0.005\ 2 5 4.215 3.793 0.025 -0.018\ 2 5 4.437 3.793 0.025 -0.014\ 2 5 3.154 3.793 0.025 0.068\ 2 5 3.429 3.793 0.025 -0.008\ 2 5 3.160 3.793 0.025 0.065\ 2 5 4.092 3.793 0.025 -0.021\ 2 5 4.669 3.793 0.025 -0.011\ 2 5 3.122 3.793 0.025 0.085\ 2 5 3.084 3.793 0.025 0.109\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.226 2.970 0.022 -0.004\ 5 5 4.898 2.970 0.022 -0.002\ 5 5 2.632 2.970 0.022 0.002\ 5 5 4.265 2.970 0.022 -0.004\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 3.432 2.970 0.022 -0.013\ 5 5 2.829 2.970 0.022 -0.019\ 5 5 4.409 2.970 0.022 -0.003\ 5 5 4.638 2.970 0.022 -0.002\ 5 5 4.967 2.970 0.022 -0.001\ 5 5 2.510 2.970 0.022 0.040\ 5 5 4.033 2.970 0.022 -0.005\ 5 5 4.264 2.970 0.022 -0.004\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.623 2.970 0.022 0.004\ 5 5 3.033 2.970 0.022 -0.021\ 5 5 3.703 2.970 0.022 -0.009\ 5 5 5.250 2.970 0.022 -0.001\ 5 5 5.427 2.970 0.022 -0.001\ 5 5 2.314 2.970 0.022 0.197\ 5 5 4.892 2.970 0.022 -0.002\ 5 5 4.018 2.970 0.022 -0.005\ 5 5 2.541 2.970 0.022 0.027\ 5 5 3.770 2.970 0.022 -0.008\ 5 5 2.927 2.970 0.022 -0.021\ 5 5 2.295 2.970 0.022 0.222\ 5 5 4.126 2.970 0.022 -0.005\ 5 5 4.152 2.970 0.022 -0.004\ 5 5 4.228 2.970 0.022 -0.004\ 5 5 2.528 2.970 0.022 0.032\ 5 5 2.573 2.970 0.022 0.017\ 5 5 3.798 2.970 0.022 -0.008\ 5 5 4.128 2.970 0.022 -0.005\ 5 5 3.664 2.970 0.022 -0.009\ 5 5 4.048 2.970 0.022 -0.005\ 5 5 2.670 2.970 0.022 -0.005\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 3.433 2.970 0.022 -0.013\ 5 5 4.213 2.970 0.022 -0.004\ 5 5 5.372 2.970 0.022 -0.001\ 5 5 4.586 2.970 0.022 -0.002\ 5 5 3.647 2.970 0.022 -0.010\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.624 2.970 0.022 0.004\ 5 5 5.001 2.970 0.022 -0.001\ 5 5 5.385 2.970 0.022 -0.001\ 5 5 5.178 2.970 0.022 -0.001\ 5 5 3.326 2.970 0.022 -0.016\ 5 5 4.631 2.970 0.022 -0.002\ 5 5 4.678 2.970 0.022 -0.002\ 5 5 5.795 2.970 0.022 -0.001\ 5 5 4.803 2.970 0.022 -0.002\ 5 5 4.856 2.970 0.022 -0.002\ 5 5 5.506 2.970 0.022 -0.001\ 5 5 6.260 2.970 0.022 -0.000\ 5 5 5.308 2.970 0.022 -0.001\ 5 5 2.652 2.970 0.022 -0.002\ 5 5 4.098 2.970 0.022 -0.005\ 5 5 2.650 2.970 0.022 -0.002\ 5 5 4.063 2.970 0.022 -0.005\ 5 5 2.558 2.970 0.022 0.021\ TOTAL VAN DER WAALS ENERGY = 12.35755 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\ -----------------------------------------------------\ 2 1 2.957 -0.288 0.138 -3.355\ 2 1 3.099 -0.288 0.138 -3.201\ 2 2 3.599 -0.288 -0.288 7.665\ 2 2 3.533 -0.288 -0.288 7.807\ 2 5 4.405 -0.288 0.150 -3.259\ 2 5 4.302 -0.288 0.150 -3.337\ 1 2 3.586 0.138 -0.288 -2.766\ 1 2 3.508 0.138 -0.288 -2.828\ 1 5 3.405 0.138 0.150 1.516\ 1 5 4.570 0.138 0.150 1.506\ 1 5 4.450 0.138 0.150 1.547\ 1 5 3.923 0.138 0.150 1.755\ 1 5 3.348 0.138 0.150 1.542\ 1 5 3.437 0.138 0.150 1.502\ 2 1 3.599 -0.288 0.138 -3.675\ 2 2 3.578 -0.288 -0.288 7.708\ 2 2 3.063 -0.288 -0.288 6.754\ 2 5 4.378 -0.288 0.150 -3.279\ 2 5 3.556 -0.288 0.150 -4.036\ 1 1 3.584 0.138 0.138 1.327\ 1 2 3.552 0.138 -0.288 -2.792\ 1 5 3.407 0.138 0.150 1.516\ 1 5 4.527 0.138 0.150 1.521\ 1 5 3.165 0.138 0.150 1.631\ 1 5 3.498 0.138 0.150 1.968\ 1 5 4.333 0.138 0.150 1.589\ 1 5 3.454 0.138 0.150 1.495\ 2 5 4.065 -0.288 0.150 -3.532\ 2 5 4.026 -0.288 0.150 -3.565\ 2 5 4.265 -0.288 0.150 -3.366\ 2 5 3.479 -0.288 0.150 -4.126\ 5 5 2.682 0.150 0.150 2.089\ 5 5 4.688 0.150 0.150 1.594\ 5 5 5.017 0.150 0.150 1.489\ 5 5 4.636 0.150 0.150 1.612\ 5 5 3.697 0.150 0.150 2.021\ 5 5 2.608 0.150 0.150 2.149\ TOTAL ELECTROSTATIC ENERGY = 14.18445 kcal/mol\ \ TOTAL ENERGY = 58.19070 kcal/mol\ \ \ 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 1.512 1.482 4.539 0.030 0.272\ 2 2 0 1.342 1.333 9.505 0.009 0.050\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 1 1 0 1.553 1.508 4.258 0.045 0.561\ 1 1 0 1.538 1.508 4.258 0.030 0.253\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.565 1.508 4.258 0.057 0.886\ 1 1 0 1.532 1.508 4.258 0.024 0.162\ 1 5 0 1.098 1.093 4.766 0.005 0.009\ 1 1 0 1.553 1.508 4.258 0.045 0.558\ 2 1 0 1.493 1.482 4.539 0.011 0.042\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 2 0 1.514 1.482 4.539 0.032 0.306\ 2 5 0 1.079 1.083 5.170 -0.004 0.006\ 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 1.096 1.093 4.766 0.003 0.003\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 2 0 1.497 1.482 4.539 0.015 0.076\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 2 2 0 1.338 1.333 9.505 0.005 0.016\ 2 5 0 1.082 1.083 5.170 -0.001 0.001\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ TOTAL BOND STRETCHING ENERGY = 3.46738 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 0 107.291 122.141 0.672 -14.850 3.587\ 1 2 5 0 125.945 120.108 0.446 5.837 0.320\ 2 2 5 0 126.644 121.004 0.535 5.640 0.358\ 2 1 1 0 110.834 109.445 0.736 1.389 0.031\ 2 1 1 0 98.169 109.445 0.736 -11.276 2.214\ 2 1 5 0 114.804 110.292 0.632 4.512 0.273\ 1 1 1 0 100.197 109.608 0.851 -9.411 1.761\ 1 1 5 0 115.740 110.549 0.636 5.191 0.362\ 1 1 5 0 114.874 110.549 0.636 4.325 0.253\ 1 1 1 0 102.447 109.608 0.851 -7.161 1.005\ 1 1 1 0 117.799 109.608 0.851 8.191 1.180\ 1 1 5 0 109.225 110.549 0.636 -1.324 0.025\ 1 1 1 0 106.832 109.608 0.851 -2.776 0.147\ 1 1 5 0 109.851 110.549 0.636 -0.698 0.007\ 1 1 5 0 110.229 110.549 0.636 -0.320 0.001\ 1 1 1 0 102.682 109.608 0.851 -6.926 0.938\ 1 1 2 0 103.925 109.445 0.736 -5.520 0.511\ 1 1 5 0 110.037 110.549 0.636 -0.512 0.004\ 1 1 2 0 118.589 109.445 0.736 9.144 1.263\ 1 1 5 0 110.537 110.549 0.636 -0.012 0.000\ 2 1 5 0 110.365 110.292 0.632 0.073 0.000\ 2 2 1 0 107.274 122.141 0.672 -14.867 3.595\ 2 2 5 0 126.783 121.004 0.535 5.779 0.376\ 1 2 5 0 125.809 120.108 0.446 5.701 0.305\ 1 1 2 0 110.627 109.445 0.736 1.182 0.022\ 1 1 1 0 100.160 109.608 0.851 -9.448 1.775\ 1 1 5 0 115.893 110.549 0.636 5.344 0.383\ 2 1 1 0 98.119 109.445 0.736 -11.326 2.234\ 2 1 5 0 114.809 110.292 0.632 4.517 0.274\ 1 1 5 0 114.973 110.549 0.636 4.424 0.264\ 1 1 1 0 93.557 109.608 0.851 -16.051 5.346\ 1 1 5 0 113.406 110.549 0.636 2.857 0.112\ 1 1 5 0 113.537 110.549 0.636 2.988 0.122\ 1 1 5 0 113.392 110.549 0.636 2.843 0.110\ 1 1 5 0 113.549 110.549 0.636 3.000 0.123\ 5 1 5 0 108.875 108.836 0.516 0.039 0.000\ 1 1 2 0 104.078 109.445 0.736 -5.367 0.482\ 1 1 5 0 113.024 110.549 0.636 2.475 0.084\ 1 1 5 0 110.512 110.549 0.636 -0.037 0.000\ 2 1 5 0 111.529 110.292 0.632 1.237 0.021\ 2 1 5 0 109.652 110.292 0.632 -0.640 0.006\ 5 1 5 0 108.012 108.836 0.516 -0.824 0.008\ 1 2 2 0 113.132 122.141 0.672 -9.009 1.271\ 1 2 5 0 122.728 120.108 0.446 2.620 0.066\ 2 2 5 0 124.134 121.004 0.535 3.130 0.112\ 1 2 2 0 112.028 122.141 0.672 -10.113 1.613\ 1 2 5 0 123.443 120.108 0.446 3.335 0.106\ 2 2 5 0 124.529 121.004 0.535 3.525 0.142\ TOTAL ANGLE BENDING ENERGY = 33.19132 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 0 107.291 -14.850 0.203 0.207 -0.292\ 1 2 5 0 125.945 5.837 0.215 0.128 0.087\ 2 2 5 0 126.644 5.640 0.207 0.157 0.017\ 2 1 1 0 110.834 1.389 0.197 0.136 0.042\ 2 1 1 0 98.169 -11.276 0.197 0.136 -0.280\ 2 1 5 0 114.804 4.512 0.234 0.088 0.077\ 1 1 1 0 100.197 -9.411 0.206 0.206 -0.362\ 1 1 5 0 115.740 5.191 0.227 0.070 0.130\ 1 1 5 0 114.874 4.325 0.227 0.070 0.071\ 1 1 1 0 102.447 -7.161 0.206 0.206 -0.377\ 1 1 1 0 117.799 8.191 0.206 0.206 0.289\ 1 1 5 0 109.225 -1.324 0.227 0.070 -0.035\ 1 1 1 0 106.832 -2.776 0.206 0.206 -0.116\ 1 1 5 0 109.851 -0.698 0.227 0.070 -0.023\ 1 1 5 0 110.229 -0.320 0.227 0.070 -0.005\ 1 1 1 0 102.682 -6.926 0.206 0.206 -0.364\ 1 1 2 0 103.925 -5.520 0.136 0.197 -0.139\ 1 1 5 0 110.037 -0.512 0.227 0.070 -0.017\ 1 1 2 0 118.589 9.144 0.136 0.197 0.191\ 1 1 5 0 110.537 -0.012 0.227 0.070 -0.000\ 2 1 5 0 110.365 0.073 0.234 0.088 0.001\ 2 2 1 0 107.274 -14.867 0.207 0.203 -0.306\ 2 2 5 0 126.783 5.779 0.207 0.157 0.017\ 1 2 5 0 125.809 5.701 0.215 0.128 0.090\ 1 1 2 0 110.627 1.182 0.136 0.197 0.036\ 1 1 1 0 100.160 -9.448 0.206 0.206 -0.359\ 1 1 5 0 115.893 5.344 0.227 0.070 0.134\ 2 1 1 0 98.119 -11.326 0.197 0.136 -0.289\ 2 1 5 0 114.809 4.517 0.234 0.088 0.082\ 1 1 5 0 114.973 4.424 0.227 0.070 0.071\ 1 1 1 0 93.557 -16.051 0.206 0.206 -0.486\ 1 1 5 0 113.406 2.857 0.227 0.070 0.050\ 1 1 5 0 113.537 2.988 0.227 0.070 0.053\ 1 1 5 0 113.392 2.843 0.227 0.070 0.048\ 1 1 5 0 113.549 3.000 0.227 0.070 0.052\ 5 1 5 0 108.875 0.039 0.115 0.115 0.000\ 1 1 2 0 104.078 -5.367 0.136 0.197 -0.084\ 1 1 5 0 113.024 2.475 0.227 0.070 0.034\ 1 1 5 0 110.512 -0.037 0.227 0.070 -0.001\ 2 1 5 0 111.529 1.237 0.234 0.088 0.011\ 2 1 5 0 109.652 -0.640 0.234 0.088 -0.006\ 5 1 5 0 108.012 -0.824 0.115 0.115 -0.001\ 1 2 2 0 113.132 -9.009 0.203 0.207 -0.094\ 1 2 5 0 122.728 2.620 0.215 0.128 0.021\ 2 2 5 0 124.134 3.130 0.207 0.157 0.007\ 1 2 2 0 112.028 -10.113 0.203 0.207 -0.085\ 1 2 5 0 123.443 3.335 0.215 0.128 0.019\ 2 2 5 0 124.529 3.525 0.207 0.157 0.007\ TOTAL STRETCH BENDING ENERGY = -2.08215 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 -68.883 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 107.339 0.075 0.000 0.358 0.346\ 1 1 2 2 5 35.357 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 -148.421 0.075 0.000 0.358 0.199\ 5 1 2 2 0 157.665 0.501 -0.410 -0.535 -0.203\ 5 1 2 5 0 -26.114 -0.523 -0.228 0.208 -0.415\ 1 2 2 1 5 0.002 0.000 12.000 0.000 0.000\ 1 2 2 5 0 -176.185 0.000 12.000 0.000 0.053\ 5 2 2 1 0 175.967 0.000 12.000 0.000 0.059\ 5 2 2 5 0 -0.220 0.000 12.000 0.000 0.000\ 2 1 1 1 0 65.725 -0.295 0.438 0.584 0.169\ 2 1 1 1 0 -51.121 -0.295 0.438 0.584 0.056\ 2 1 1 5 0 -177.836 0.321 -0.411 0.144 -0.000\ 1 1 1 1 5 -37.156 0.144 -0.547 1.126 0.287\ 1 1 1 1 0 -154.001 0.103 0.681 0.332 0.268\ 1 1 1 5 0 79.284 0.639 -0.630 0.264 -0.168\ 5 1 1 1 0 -161.293 0.639 -0.630 0.264 0.010\ 5 1 1 1 0 81.861 0.639 -0.630 0.264 -0.175\ 5 1 1 5 0 -44.854 0.284 -1.386 0.314 -0.400\ 1 1 1 2 5 -53.829 0.200 -0.800 1.500 -0.323\ 1 1 1 1 5 59.181 0.144 -0.547 1.126 -0.294\ 1 1 1 5 0 -176.085 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 -171.239 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -58.230 0.639 -0.630 0.264 0.033\ 5 1 1 5 0 66.505 0.284 -1.386 0.314 -0.958\ 5 1 1 2 0 63.797 0.321 -0.411 0.144 -0.098\ 5 1 1 1 0 176.807 0.639 -0.630 0.264 0.000\ 5 1 1 5 0 -58.459 0.284 -1.386 0.314 -0.790\ 1 1 1 1 5 0.184 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -123.950 -0.295 0.438 0.584 0.814\ 1 1 1 5 0 117.882 0.639 -0.630 0.264 -0.059\ 1 1 1 1 0 124.638 0.103 0.681 0.332 0.810\ 1 1 1 2 5 0.504 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -117.664 0.639 -0.630 0.264 -0.060\ 5 1 1 1 0 -115.805 0.639 -0.630 0.264 -0.069\ 5 1 1 2 0 120.061 0.321 -0.411 0.144 -0.084\ 5 1 1 5 0 1.894 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 114.365 -0.295 0.438 0.584 0.848\ 1 1 1 5 0 -6.811 0.639 -0.630 0.264 0.884\ 1 1 1 5 0 -127.989 0.639 -0.630 0.264 -0.016\ 1 1 1 2 5 -0.095 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -121.270 0.639 -0.630 0.264 -0.043\ 1 1 1 5 0 117.551 0.639 -0.630 0.264 -0.061\ 5 1 1 2 0 -119.407 0.321 -0.411 0.144 -0.086\ 5 1 1 5 0 119.417 0.284 -1.386 0.314 -0.665\ 5 1 1 5 0 -1.761 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 -65.892 -0.295 0.438 0.584 0.171\ 1 1 1 1 5 36.861 0.144 -0.547 1.126 0.298\ 1 1 1 5 0 161.179 0.639 -0.630 0.264 0.011\ 2 1 1 2 0 47.908 0.000 0.000 0.300 0.029\ 2 1 1 1 0 150.661 -0.295 0.438 0.584 0.368\ 2 1 1 5 0 -85.021 0.321 -0.411 0.144 -0.180\ 5 1 1 2 0 176.764 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -80.482 0.639 -0.630 0.264 -0.172\ 5 1 1 5 0 43.835 0.284 -1.386 0.314 -0.367\ 2 2 1 1 5 -0.797 0.000 0.000 -0.650 -0.650\ 2 2 1 1 0 -113.920 -0.494 0.274 -0.630 -0.532\ 2 2 1 5 0 117.144 0.501 -0.410 -0.535 -0.720\ 5 2 1 1 0 179.343 0.075 0.000 0.358 0.000\ 5 2 1 1 0 66.220 0.075 0.000 0.358 0.062\ 5 2 1 5 0 -62.716 -0.523 -0.228 0.208 -0.560\ 1 1 2 2 0 68.752 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -107.263 0.075 0.000 0.358 0.346\ 1 1 2 2 5 -35.376 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 148.609 0.075 0.000 0.358 0.198\ 5 1 2 2 0 -157.773 0.501 -0.410 -0.535 -0.202\ 5 1 2 5 0 26.212 -0.523 -0.228 0.208 -0.416\ 1 1 1 1 5 -58.987 0.144 -0.547 1.126 -0.292\ 1 1 1 2 5 53.786 0.200 -0.800 1.500 -0.322\ 1 1 1 5 0 176.062 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 58.436 0.639 -0.630 0.264 0.030\ 5 1 1 2 0 171.209 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -66.515 0.284 -1.386 0.314 -0.958\ 5 1 1 1 0 -176.603 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.830 0.321 -0.411 0.144 -0.098\ 5 1 1 5 0 58.446 0.284 -1.386 0.314 -0.790\ 1 1 2 2 5 -0.419 0.000 0.000 -0.650 -0.650\ 1 1 2 5 0 -179.601 0.075 0.000 0.358 0.000\ 5 1 2 2 0 121.749 0.501 -0.410 -0.535 -0.712\ 5 1 2 5 0 -57.433 -0.523 -0.228 0.208 -0.563\ 5 1 2 2 0 -118.658 0.501 -0.410 -0.535 -0.720\ 5 1 2 5 0 62.160 -0.523 -0.228 0.208 -0.561\ 1 2 2 1 5 0.796 0.000 12.000 0.000 0.002\ 1 2 2 5 0 -179.346 0.000 12.000 0.000 0.002\ 5 2 2 1 0 179.964 0.000 12.000 0.000 0.000\ 5 2 2 5 0 -0.177 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -2.94942 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 -3.058 0.013 0.003\ 5 2 2 1 0 3.640 0.013 0.004\ 1 2 5 2 0 3.608 0.013 0.004\ 2 2 1 5 0 -3.231 0.013 0.003\ 5 2 1 2 0 3.805 0.013 0.004\ 2 2 5 1 0 3.853 0.013 0.004\ 1 2 2 5 0 0.688 0.013 0.000\ 5 2 2 1 0 -0.765 0.013 0.000\ 1 2 5 2 0 -0.753 0.013 0.000\ 1 2 2 5 0 0.117 0.013 0.000\ 5 2 2 1 0 -0.131 0.013 0.000\ 1 2 5 2 0 -0.130 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.02196 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.907 4.075 0.067 1.909\ 2 1 3.049 4.075 0.067 1.070\ 2 2 3.549 4.193 0.068 0.120\ 2 2 3.483 4.193 0.068 0.193\ 2 5 3.466 3.793 0.025 -0.012\ 2 5 3.896 3.793 0.025 -0.024\ 2 5 3.254 3.793 0.025 0.028\ 2 5 3.319 3.793 0.025 0.011\ 2 5 2.593 3.793 0.025 1.116\ 2 5 2.776 3.793 0.025 0.522\ 2 5 4.056 3.793 0.025 -0.021\ 2 5 4.355 3.793 0.025 -0.016\ 2 5 4.252 3.793 0.025 -0.018\ 1 2 3.536 4.075 0.067 0.047\ 1 2 3.458 4.075 0.067 0.109\ 1 5 3.162 3.599 0.028 0.009\ 1 5 3.355 3.599 0.028 -0.021\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 2.712 3.599 0.028 0.411\ 1 5 3.412 3.599 0.028 -0.024\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 4.401 3.599 0.028 -0.013\ 1 2 2.911 4.075 0.067 1.880\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.876 3.599 0.028 -0.024\ 1 5 3.429 3.599 0.028 -0.025\ 1 5 2.604 3.599 0.028 0.683\ 1 5 3.389 3.599 0.028 -0.023\ 1 5 3.430 3.599 0.028 -0.025\ 1 5 3.456 3.599 0.028 -0.026\ 1 5 3.873 3.599 0.028 -0.024\ 1 5 3.425 3.599 0.028 -0.025\ 1 5 3.298 3.599 0.028 -0.015\ 1 5 2.604 3.599 0.028 0.682\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 3.262 3.599 0.028 -0.011\ 1 5 3.214 3.599 0.028 -0.003\ 1 5 3.387 3.599 0.028 -0.023\ 2 1 3.549 4.075 0.067 0.039\ 2 2 3.528 4.193 0.068 0.141\ 2 2 3.013 4.193 0.068 1.789\ 2 5 3.252 3.793 0.025 0.029\ 2 5 3.888 3.793 0.025 -0.024\ 2 5 3.474 3.793 0.025 -0.013\ 2 5 3.319 3.793 0.025 0.011\ 2 5 2.592 3.793 0.025 1.117\ 2 5 3.561 3.793 0.025 -0.020\ 2 5 4.612 3.793 0.025 -0.012\ 2 5 4.328 3.793 0.025 -0.016\ 2 5 3.507 3.793 0.025 -0.016\ 1 1 3.534 3.938 0.068 -0.013\ 1 2 3.502 4.075 0.067 0.072\ 1 5 3.357 3.599 0.028 -0.021\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 3.149 3.599 0.028 0.012\ 1 5 3.959 3.599 0.028 -0.022\ 1 5 4.436 3.599 0.028 -0.012\ 1 5 4.477 3.599 0.028 -0.012\ 1 5 3.115 3.599 0.028 0.023\ 1 1 3.776 3.938 0.068 -0.063\ 1 2 4.305 4.075 0.067 -0.060\ 1 2 3.730 4.075 0.067 -0.035\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 2.750 3.599 0.028 0.339\ 1 5 2.776 3.599 0.028 0.297\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 4.089 3.599 0.028 -0.019\ 1 5 4.530 3.599 0.028 -0.011\ 1 5 5.353 3.599 0.028 -0.004\ 1 5 4.449 3.599 0.028 -0.012\ 1 5 3.448 3.599 0.028 -0.026\ 1 5 3.152 3.599 0.028 0.012\ 1 5 3.209 3.599 0.028 -0.002\ 1 5 4.283 3.599 0.028 -0.015\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.132 3.599 0.028 -0.018\ 1 5 4.712 3.599 0.028 -0.009\ 1 5 3.404 3.599 0.028 -0.024\ 2 5 4.015 3.793 0.025 -0.022\ 2 5 4.323 3.793 0.025 -0.016\ 2 5 3.134 3.793 0.025 0.079\ 2 5 3.067 3.793 0.025 0.120\ 2 5 3.977 3.793 0.025 -0.023\ 2 5 4.269 3.793 0.025 -0.017\ 2 5 4.714 3.793 0.025 -0.010\ 2 5 5.249 3.793 0.025 -0.005\ 2 5 4.215 3.793 0.025 -0.018\ 2 5 4.437 3.793 0.025 -0.014\ 2 5 3.154 3.793 0.025 0.068\ 2 5 3.429 3.793 0.025 -0.008\ 2 5 3.160 3.793 0.025 0.065\ 2 5 4.092 3.793 0.025 -0.021\ 2 5 4.669 3.793 0.025 -0.011\ 2 5 3.122 3.793 0.025 0.085\ 2 5 3.084 3.793 0.025 0.109\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.226 2.970 0.022 -0.004\ 5 5 4.898 2.970 0.022 -0.002\ 5 5 2.632 2.970 0.022 0.002\ 5 5 4.265 2.970 0.022 -0.004\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 3.432 2.970 0.022 -0.013\ 5 5 2.828 2.970 0.022 -0.019\ 5 5 4.409 2.970 0.022 -0.003\ 5 5 4.639 2.970 0.022 -0.002\ 5 5 4.967 2.970 0.022 -0.001\ 5 5 2.510 2.970 0.022 0.040\ 5 5 4.033 2.970 0.022 -0.005\ 5 5 4.264 2.970 0.022 -0.004\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.623 2.970 0.022 0.004\ 5 5 3.033 2.970 0.022 -0.021\ 5 5 3.703 2.970 0.022 -0.009\ 5 5 5.250 2.970 0.022 -0.001\ 5 5 5.427 2.970 0.022 -0.001\ 5 5 2.314 2.970 0.022 0.197\ 5 5 4.892 2.970 0.022 -0.002\ 5 5 4.018 2.970 0.022 -0.005\ 5 5 2.541 2.970 0.022 0.027\ 5 5 3.771 2.970 0.022 -0.008\ 5 5 2.927 2.970 0.022 -0.021\ 5 5 2.295 2.970 0.022 0.222\ 5 5 4.126 2.970 0.022 -0.005\ 5 5 4.152 2.970 0.022 -0.004\ 5 5 4.228 2.970 0.022 -0.004\ 5 5 2.528 2.970 0.022 0.032\ 5 5 2.573 2.970 0.022 0.017\ 5 5 3.798 2.970 0.022 -0.008\ 5 5 4.128 2.970 0.022 -0.005\ 5 5 3.664 2.970 0.022 -0.009\ 5 5 4.048 2.970 0.022 -0.005\ 5 5 2.670 2.970 0.022 -0.005\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 3.433 2.970 0.022 -0.013\ 5 5 4.213 2.970 0.022 -0.004\ 5 5 5.372 2.970 0.022 -0.001\ 5 5 4.586 2.970 0.022 -0.002\ 5 5 3.647 2.970 0.022 -0.010\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.624 2.970 0.022 0.004\ 5 5 5.001 2.970 0.022 -0.001\ 5 5 5.385 2.970 0.022 -0.001\ 5 5 5.178 2.970 0.022 -0.001\ 5 5 3.326 2.970 0.022 -0.016\ 5 5 4.631 2.970 0.022 -0.002\ 5 5 4.678 2.970 0.022 -0.002\ 5 5 5.795 2.970 0.022 -0.001\ 5 5 4.803 2.970 0.022 -0.002\ 5 5 4.856 2.970 0.022 -0.002\ 5 5 5.506 2.970 0.022 -0.001\ 5 5 6.261 2.970 0.022 -0.000\ 5 5 5.308 2.970 0.022 -0.001\ 5 5 2.652 2.970 0.022 -0.002\ 5 5 4.098 2.970 0.022 -0.005\ 5 5 2.650 2.970 0.022 -0.002\ 5 5 4.063 2.970 0.022 -0.005\ 5 5 2.558 2.970 0.022 0.021\ TOTAL VAN DER WAALS ENERGY = 12.35738 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\ -----------------------------------------------------\ 2 1 2.957 -0.288 0.138 -3.355\ 2 1 3.099 -0.288 0.138 -3.201\ 2 2 3.599 -0.288 -0.288 7.664\ 2 2 3.533 -0.288 -0.288 7.807\ 2 5 4.405 -0.288 0.150 -3.259\ 2 5 4.302 -0.288 0.150 -3.337\ 1 2 3.586 0.138 -0.288 -2.766\ 1 2 3.508 0.138 -0.288 -2.828\ 1 5 3.405 0.138 0.150 1.516\ 1 5 4.570 0.138 0.150 1.506\ 1 5 4.451 0.138 0.150 1.547\ 1 5 3.923 0.138 0.150 1.755\ 1 5 3.348 0.138 0.150 1.542\ 1 5 3.437 0.138 0.150 1.502\ 2 1 3.599 -0.288 0.138 -3.675\ 2 2 3.578 -0.288 -0.288 7.708\ 2 2 3.063 -0.288 -0.288 6.753\ 2 5 4.378 -0.288 0.150 -3.279\ 2 5 3.557 -0.288 0.150 -4.036\ 1 1 3.584 0.138 0.138 1.327\ 1 2 3.552 0.138 -0.288 -2.792\ 1 5 3.407 0.138 0.150 1.516\ 1 5 4.527 0.138 0.150 1.521\ 1 5 3.165 0.138 0.150 1.631\ 1 5 3.498 0.138 0.150 1.968\ 1 5 4.333 0.138 0.150 1.589\ 1 5 3.454 0.138 0.150 1.495\ 2 5 4.065 -0.288 0.150 -3.532\ 2 5 4.027 -0.288 0.150 -3.565\ 2 5 4.265 -0.288 0.150 -3.366\ 2 5 3.479 -0.288 0.150 -4.126\ 5 5 2.682 0.150 0.150 2.089\ 5 5 4.689 0.150 0.150 1.594\ 5 5 5.017 0.150 0.150 1.489\ 5 5 4.636 0.150 0.150 1.612\ 5 5 3.697 0.150 0.150 2.021\ 5 5 2.608 0.150 0.150 2.149\ TOTAL ELECTROSTATIC ENERGY = 14.18423 kcal/mol\ \ TOTAL ENERGY = 58.19070 kcal/mol\ \ 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 1.512 1.482 4.539 0.030 0.272\ 2 2 0 1.342 1.333 9.505 0.009 0.050\ 2 5 0 1.079 1.083 5.170 -0.004 0.005\ 1 1 0 1.553 1.508 4.258 0.045 0.561\ 1 1 0 1.538 1.508 4.258 0.030 0.253\ 1 5 0 1.091 1.093 4.766 -0.002 0.002\ 1 1 0 1.565 1.508 4.258 0.057 0.886\ 1 1 0 1.532 1.508 4.258 0.024 0.162\ 1 5 0 1.098 1.093 4.766 0.005 0.009\ 1 1 0 1.553 1.508 4.258 0.045 0.558\ 2 1 0 1.493 1.482 4.539 0.011 0.042\ 1 5 0 1.097 1.093 4.766 0.004 0.005\ 1 2 0 1.514 1.482 4.539 0.032 0.306\ 2 5 0 1.079 1.083 5.170 -0.004 0.006\ 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 1.096 1.093 4.766 0.003 0.003\ 1 5 0 1.098 1.093 4.766 0.005 0.008\ 1 2 0 1.497 1.482 4.539 0.015 0.076\ 1 5 0 1.094 1.093 4.766 0.001 0.000\ 1 5 0 1.095 1.093 4.766 0.002 0.002\ 2 2 0 1.338 1.333 9.505 0.005 0.016\ 2 5 0 1.082 1.083 5.170 -0.001 0.001\ 2 5 0 1.081 1.083 5.170 -0.002 0.001\ TOTAL BOND STRETCHING ENERGY = 3.46738 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 0 107.291 122.141 0.672 -14.850 3.587\ 1 2 5 0 125.945 120.108 0.446 5.837 0.320\ 2 2 5 0 126.644 121.004 0.535 5.640 0.358\ 2 1 1 0 110.834 109.445 0.736 1.389 0.031\ 2 1 1 0 98.169 109.445 0.736 -11.276 2.214\ 2 1 5 0 114.804 110.292 0.632 4.512 0.273\ 1 1 1 0 100.197 109.608 0.851 -9.411 1.761\ 1 1 5 0 115.740 110.549 0.636 5.191 0.362\ 1 1 5 0 114.874 110.549 0.636 4.325 0.253\ 1 1 1 0 102.447 109.608 0.851 -7.161 1.005\ 1 1 1 0 117.799 109.608 0.851 8.191 1.180\ 1 1 5 0 109.225 110.549 0.636 -1.324 0.025\ 1 1 1 0 106.832 109.608 0.851 -2.776 0.147\ 1 1 5 0 109.851 110.549 0.636 -0.698 0.007\ 1 1 5 0 110.229 110.549 0.636 -0.320 0.001\ 1 1 1 0 102.682 109.608 0.851 -6.926 0.938\ 1 1 2 0 103.925 109.445 0.736 -5.520 0.511\ 1 1 5 0 110.037 110.549 0.636 -0.512 0.004\ 1 1 2 0 118.589 109.445 0.736 9.144 1.263\ 1 1 5 0 110.537 110.549 0.636 -0.012 0.000\ 2 1 5 0 110.365 110.292 0.632 0.073 0.000\ 2 2 1 0 107.274 122.141 0.672 -14.867 3.595\ 2 2 5 0 126.783 121.004 0.535 5.779 0.376\ 1 2 5 0 125.809 120.108 0.446 5.701 0.305\ 1 1 2 0 110.627 109.445 0.736 1.182 0.022\ 1 1 1 0 100.160 109.608 0.851 -9.448 1.775\ 1 1 5 0 115.893 110.549 0.636 5.344 0.383\ 2 1 1 0 98.119 109.445 0.736 -11.326 2.234\ 2 1 5 0 114.809 110.292 0.632 4.517 0.274\ 1 1 5 0 114.973 110.549 0.636 4.424 0.264\ 1 1 1 0 93.557 109.608 0.851 -16.051 5.346\ 1 1 5 0 113.406 110.549 0.636 2.857 0.112\ 1 1 5 0 113.537 110.549 0.636 2.988 0.122\ 1 1 5 0 113.392 110.549 0.636 2.843 0.110\ 1 1 5 0 113.549 110.549 0.636 3.000 0.123\ 5 1 5 0 108.875 108.836 0.516 0.039 0.000\ 1 1 2 0 104.078 109.445 0.736 -5.367 0.482\ 1 1 5 0 113.024 110.549 0.636 2.475 0.084\ 1 1 5 0 110.512 110.549 0.636 -0.037 0.000\ 2 1 5 0 111.529 110.292 0.632 1.237 0.021\ 2 1 5 0 109.652 110.292 0.632 -0.640 0.006\ 5 1 5 0 108.012 108.836 0.516 -0.824 0.008\ 1 2 2 0 113.132 122.141 0.672 -9.009 1.271\ 1 2 5 0 122.728 120.108 0.446 2.620 0.066\ 2 2 5 0 124.134 121.004 0.535 3.130 0.112\ 1 2 2 0 112.028 122.141 0.672 -10.113 1.613\ 1 2 5 0 123.443 120.108 0.446 3.335 0.106\ 2 2 5 0 124.529 121.004 0.535 3.525 0.142\ TOTAL ANGLE BENDING ENERGY = 33.19132 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 0 107.291 -14.850 0.203 0.207 -0.292\ 1 2 5 0 125.945 5.837 0.215 0.128 0.087\ 2 2 5 0 126.644 5.640 0.207 0.157 0.017\ 2 1 1 0 110.834 1.389 0.197 0.136 0.042\ 2 1 1 0 98.169 -11.276 0.197 0.136 -0.280\ 2 1 5 0 114.804 4.512 0.234 0.088 0.077\ 1 1 1 0 100.197 -9.411 0.206 0.206 -0.362\ 1 1 5 0 115.740 5.191 0.227 0.070 0.130\ 1 1 5 0 114.874 4.325 0.227 0.070 0.071\ 1 1 1 0 102.447 -7.161 0.206 0.206 -0.377\ 1 1 1 0 117.799 8.191 0.206 0.206 0.289\ 1 1 5 0 109.225 -1.324 0.227 0.070 -0.035\ 1 1 1 0 106.832 -2.776 0.206 0.206 -0.116\ 1 1 5 0 109.851 -0.698 0.227 0.070 -0.023\ 1 1 5 0 110.229 -0.320 0.227 0.070 -0.005\ 1 1 1 0 102.682 -6.926 0.206 0.206 -0.364\ 1 1 2 0 103.925 -5.520 0.136 0.197 -0.139\ 1 1 5 0 110.037 -0.512 0.227 0.070 -0.017\ 1 1 2 0 118.589 9.144 0.136 0.197 0.191\ 1 1 5 0 110.537 -0.012 0.227 0.070 -0.000\ 2 1 5 0 110.365 0.073 0.234 0.088 0.001\ 2 2 1 0 107.274 -14.867 0.207 0.203 -0.306\ 2 2 5 0 126.783 5.779 0.207 0.157 0.017\ 1 2 5 0 125.809 5.701 0.215 0.128 0.090\ 1 1 2 0 110.627 1.182 0.136 0.197 0.036\ 1 1 1 0 100.160 -9.448 0.206 0.206 -0.359\ 1 1 5 0 115.893 5.344 0.227 0.070 0.134\ 2 1 1 0 98.119 -11.326 0.197 0.136 -0.289\ 2 1 5 0 114.809 4.517 0.234 0.088 0.082\ 1 1 5 0 114.973 4.424 0.227 0.070 0.071\ 1 1 1 0 93.557 -16.051 0.206 0.206 -0.486\ 1 1 5 0 113.406 2.857 0.227 0.070 0.050\ 1 1 5 0 113.537 2.988 0.227 0.070 0.053\ 1 1 5 0 113.392 2.843 0.227 0.070 0.048\ 1 1 5 0 113.549 3.000 0.227 0.070 0.052\ 5 1 5 0 108.875 0.039 0.115 0.115 0.000\ 1 1 2 0 104.078 -5.367 0.136 0.197 -0.084\ 1 1 5 0 113.024 2.475 0.227 0.070 0.034\ 1 1 5 0 110.512 -0.037 0.227 0.070 -0.001\ 2 1 5 0 111.529 1.237 0.234 0.088 0.011\ 2 1 5 0 109.652 -0.640 0.234 0.088 -0.006\ 5 1 5 0 108.012 -0.824 0.115 0.115 -0.001\ 1 2 2 0 113.132 -9.009 0.203 0.207 -0.094\ 1 2 5 0 122.728 2.620 0.215 0.128 0.021\ 2 2 5 0 124.134 3.130 0.207 0.157 0.007\ 1 2 2 0 112.028 -10.113 0.203 0.207 -0.085\ 1 2 5 0 123.443 3.335 0.215 0.128 0.019\ 2 2 5 0 124.529 3.525 0.207 0.157 0.007\ TOTAL STRETCH BENDING ENERGY = -2.08215 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 -68.883 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 107.339 0.075 0.000 0.358 0.346\ 1 1 2 2 5 35.357 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 -148.421 0.075 0.000 0.358 0.199\ 5 1 2 2 0 157.665 0.501 -0.410 -0.535 -0.203\ 5 1 2 5 0 -26.114 -0.523 -0.228 0.208 -0.415\ 1 2 2 1 5 0.002 0.000 12.000 0.000 0.000\ 1 2 2 5 0 -176.185 0.000 12.000 0.000 0.053\ 5 2 2 1 0 175.967 0.000 12.000 0.000 0.059\ 5 2 2 5 0 -0.220 0.000 12.000 0.000 0.000\ 2 1 1 1 0 65.725 -0.295 0.438 0.584 0.169\ 2 1 1 1 0 -51.121 -0.295 0.438 0.584 0.056\ 2 1 1 5 0 -177.836 0.321 -0.411 0.144 -0.000\ 1 1 1 1 5 -37.156 0.144 -0.547 1.126 0.287\ 1 1 1 1 0 -154.001 0.103 0.681 0.332 0.268\ 1 1 1 5 0 79.284 0.639 -0.630 0.264 -0.168\ 5 1 1 1 0 -161.293 0.639 -0.630 0.264 0.010\ 5 1 1 1 0 81.861 0.639 -0.630 0.264 -0.175\ 5 1 1 5 0 -44.854 0.284 -1.386 0.314 -0.400\ 1 1 1 2 5 -53.829 0.200 -0.800 1.500 -0.323\ 1 1 1 1 5 59.181 0.144 -0.547 1.126 -0.294\ 1 1 1 5 0 -176.085 0.639 -0.630 0.264 0.001\ 5 1 1 2 0 -171.239 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -58.230 0.639 -0.630 0.264 0.033\ 5 1 1 5 0 66.505 0.284 -1.386 0.314 -0.958\ 5 1 1 2 0 63.797 0.321 -0.411 0.144 -0.098\ 5 1 1 1 0 176.807 0.639 -0.630 0.264 0.000\ 5 1 1 5 0 -58.459 0.284 -1.386 0.314 -0.790\ 1 1 1 1 5 0.184 0.144 -0.547 1.126 1.270\ 1 1 1 2 0 -123.950 -0.295 0.438 0.584 0.814\ 1 1 1 5 0 117.882 0.639 -0.630 0.264 -0.059\ 1 1 1 1 0 124.638 0.103 0.681 0.332 0.810\ 1 1 1 2 5 0.504 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -117.664 0.639 -0.630 0.264 -0.060\ 5 1 1 1 0 -115.805 0.639 -0.630 0.264 -0.069\ 5 1 1 2 0 120.061 0.321 -0.411 0.144 -0.084\ 5 1 1 5 0 1.894 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 114.365 -0.295 0.438 0.584 0.848\ 1 1 1 5 0 -6.811 0.639 -0.630 0.264 0.884\ 1 1 1 5 0 -127.989 0.639 -0.630 0.264 -0.016\ 1 1 1 2 5 -0.095 0.200 -0.800 1.500 1.700\ 1 1 1 5 0 -121.270 0.639 -0.630 0.264 -0.043\ 1 1 1 5 0 117.551 0.639 -0.630 0.264 -0.061\ 5 1 1 2 0 -119.407 0.321 -0.411 0.144 -0.086\ 5 1 1 5 0 119.417 0.284 -1.386 0.314 -0.665\ 5 1 1 5 0 -1.761 0.284 -1.386 0.314 0.596\ 1 1 1 2 0 -65.892 -0.295 0.438 0.584 0.171\ 1 1 1 1 5 36.861 0.144 -0.547 1.126 0.298\ 1 1 1 5 0 161.179 0.639 -0.630 0.264 0.011\ 2 1 1 2 0 47.908 0.000 0.000 0.300 0.029\ 2 1 1 1 0 150.661 -0.295 0.438 0.584 0.368\ 2 1 1 5 0 -85.021 0.321 -0.411 0.144 -0.180\ 5 1 1 2 0 176.764 0.321 -0.411 0.144 -0.000\ 5 1 1 1 0 -80.482 0.639 -0.630 0.264 -0.172\ 5 1 1 5 0 43.835 0.284 -1.386 0.314 -0.367\ 2 2 1 1 5 -0.797 0.000 0.000 -0.650 -0.650\ 2 2 1 1 0 -113.920 -0.494 0.274 -0.630 -0.532\ 2 2 1 5 0 117.144 0.501 -0.410 -0.535 -0.720\ 5 2 1 1 0 179.343 0.075 0.000 0.358 0.000\ 5 2 1 1 0 66.220 0.075 0.000 0.358 0.062\ 5 2 1 5 0 -62.716 -0.523 -0.228 0.208 -0.560\ 1 1 2 2 0 68.752 -0.494 0.274 -0.630 -0.131\ 1 1 2 5 0 -107.263 0.075 0.000 0.358 0.346\ 1 1 2 2 5 -35.376 0.000 0.000 -0.650 -0.235\ 1 1 2 5 0 148.609 0.075 0.000 0.358 0.198\ 5 1 2 2 0 -157.773 0.501 -0.410 -0.535 -0.202\ 5 1 2 5 0 26.212 -0.523 -0.228 0.208 -0.416\ 1 1 1 1 5 -58.987 0.144 -0.547 1.126 -0.292\ 1 1 1 2 5 53.786 0.200 -0.800 1.500 -0.322\ 1 1 1 5 0 176.062 0.639 -0.630 0.264 0.001\ 5 1 1 1 0 58.436 0.639 -0.630 0.264 0.030\ 5 1 1 2 0 171.209 0.321 -0.411 0.144 -0.000\ 5 1 1 5 0 -66.515 0.284 -1.386 0.314 -0.958\ 5 1 1 1 0 -176.603 0.639 -0.630 0.264 0.000\ 5 1 1 2 0 -63.830 0.321 -0.411 0.144 -0.098\ 5 1 1 5 0 58.446 0.284 -1.386 0.314 -0.790\ 1 1 2 2 5 -0.419 0.000 0.000 -0.650 -0.650\ 1 1 2 5 0 -179.601 0.075 0.000 0.358 0.000\ 5 1 2 2 0 121.749 0.501 -0.410 -0.535 -0.712\ 5 1 2 5 0 -57.433 -0.523 -0.228 0.208 -0.563\ 5 1 2 2 0 -118.658 0.501 -0.410 -0.535 -0.720\ 5 1 2 5 0 62.160 -0.523 -0.228 0.208 -0.561\ 1 2 2 1 5 0.796 0.000 12.000 0.000 0.002\ 1 2 2 5 0 -179.346 0.000 12.000 0.000 0.002\ 5 2 2 1 0 179.964 0.000 12.000 0.000 0.000\ 5 2 2 5 0 -0.177 0.000 12.000 0.000 0.000\ TOTAL TORSIONAL ENERGY = -2.94942 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 -3.058 0.013 0.003\ 5 2 2 1 0 3.640 0.013 0.004\ 1 2 5 2 0 3.608 0.013 0.004\ 2 2 1 5 0 -3.231 0.013 0.003\ 5 2 1 2 0 3.805 0.013 0.004\ 2 2 5 1 0 3.853 0.013 0.004\ 1 2 2 5 0 0.688 0.013 0.000\ 5 2 2 1 0 -0.765 0.013 0.000\ 1 2 5 2 0 -0.753 0.013 0.000\ 1 2 2 5 0 0.117 0.013 0.000\ 5 2 2 1 0 -0.131 0.013 0.000\ 1 2 5 2 0 -0.130 0.013 0.000\ TOTAL OUT-OF-PLANE BENDING ENERGY = 0.02196 kcal/mol\ \ V A N D E R W A A L S\ \ ATOM TYPES\ I J Rij R*IJ EPSILON ENERGY\ --------------------------------------------------\ 2 1 2.907 4.075 0.067 1.909\ 2 1 3.049 4.075 0.067 1.070\ 2 2 3.549 4.193 0.068 0.120\ 2 2 3.483 4.193 0.068 0.193\ 2 5 3.466 3.793 0.025 -0.012\ 2 5 3.896 3.793 0.025 -0.024\ 2 5 3.254 3.793 0.025 0.028\ 2 5 3.319 3.793 0.025 0.011\ 2 5 2.593 3.793 0.025 1.116\ 2 5 2.776 3.793 0.025 0.522\ 2 5 4.056 3.793 0.025 -0.021\ 2 5 4.355 3.793 0.025 -0.016\ 2 5 4.252 3.793 0.025 -0.018\ 1 2 3.536 4.075 0.067 0.047\ 1 2 3.458 4.075 0.067 0.109\ 1 5 3.162 3.599 0.028 0.009\ 1 5 3.355 3.599 0.028 -0.021\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 2.712 3.599 0.028 0.411\ 1 5 3.412 3.599 0.028 -0.024\ 1 5 4.520 3.599 0.028 -0.011\ 1 5 4.401 3.599 0.028 -0.013\ 1 2 2.911 4.075 0.067 1.880\ 1 5 3.302 3.599 0.028 -0.016\ 1 5 3.876 3.599 0.028 -0.024\ 1 5 3.429 3.599 0.028 -0.025\ 1 5 2.604 3.599 0.028 0.683\ 1 5 3.389 3.599 0.028 -0.023\ 1 5 3.430 3.599 0.028 -0.025\ 1 5 3.456 3.599 0.028 -0.026\ 1 5 3.873 3.599 0.028 -0.024\ 1 5 3.425 3.599 0.028 -0.025\ 1 5 3.298 3.599 0.028 -0.015\ 1 5 2.604 3.599 0.028 0.682\ 1 5 3.388 3.599 0.028 -0.023\ 1 5 3.262 3.599 0.028 -0.011\ 1 5 3.214 3.599 0.028 -0.003\ 1 5 3.387 3.599 0.028 -0.023\ 2 1 3.549 4.075 0.067 0.039\ 2 2 3.528 4.193 0.068 0.141\ 2 2 3.013 4.193 0.068 1.789\ 2 5 3.252 3.793 0.025 0.029\ 2 5 3.888 3.793 0.025 -0.024\ 2 5 3.474 3.793 0.025 -0.013\ 2 5 3.319 3.793 0.025 0.011\ 2 5 2.592 3.793 0.025 1.117\ 2 5 3.561 3.793 0.025 -0.020\ 2 5 4.612 3.793 0.025 -0.012\ 2 5 4.328 3.793 0.025 -0.016\ 2 5 3.507 3.793 0.025 -0.016\ 1 1 3.534 3.938 0.068 -0.013\ 1 2 3.502 4.075 0.067 0.072\ 1 5 3.357 3.599 0.028 -0.021\ 1 5 3.277 3.599 0.028 -0.013\ 1 5 3.149 3.599 0.028 0.012\ 1 5 3.959 3.599 0.028 -0.022\ 1 5 4.436 3.599 0.028 -0.012\ 1 5 4.477 3.599 0.028 -0.012\ 1 5 3.115 3.599 0.028 0.023\ 1 1 3.776 3.938 0.068 -0.063\ 1 2 4.305 4.075 0.067 -0.060\ 1 2 3.730 4.075 0.067 -0.035\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 2.750 3.599 0.028 0.339\ 1 5 2.776 3.599 0.028 0.297\ 1 5 3.307 3.599 0.028 -0.016\ 1 5 4.089 3.599 0.028 -0.019\ 1 5 4.530 3.599 0.028 -0.011\ 1 5 5.353 3.599 0.028 -0.004\ 1 5 4.449 3.599 0.028 -0.012\ 1 5 3.448 3.599 0.028 -0.026\ 1 5 3.152 3.599 0.028 0.012\ 1 5 3.209 3.599 0.028 -0.002\ 1 5 4.283 3.599 0.028 -0.015\ 1 5 4.518 3.599 0.028 -0.011\ 1 5 4.132 3.599 0.028 -0.018\ 1 5 4.712 3.599 0.028 -0.009\ 1 5 3.404 3.599 0.028 -0.024\ 2 5 4.015 3.793 0.025 -0.022\ 2 5 4.323 3.793 0.025 -0.016\ 2 5 3.134 3.793 0.025 0.079\ 2 5 3.067 3.793 0.025 0.120\ 2 5 3.977 3.793 0.025 -0.023\ 2 5 4.269 3.793 0.025 -0.017\ 2 5 4.714 3.793 0.025 -0.010\ 2 5 5.249 3.793 0.025 -0.005\ 2 5 4.215 3.793 0.025 -0.018\ 2 5 4.437 3.793 0.025 -0.014\ 2 5 3.154 3.793 0.025 0.068\ 2 5 3.429 3.793 0.025 -0.008\ 2 5 3.160 3.793 0.025 0.065\ 2 5 4.092 3.793 0.025 -0.021\ 2 5 4.669 3.793 0.025 -0.011\ 2 5 3.122 3.793 0.025 0.085\ 2 5 3.084 3.793 0.025 0.109\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.226 2.970 0.022 -0.004\ 5 5 4.898 2.970 0.022 -0.002\ 5 5 2.632 2.970 0.022 0.002\ 5 5 4.265 2.970 0.022 -0.004\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 3.432 2.970 0.022 -0.013\ 5 5 2.828 2.970 0.022 -0.019\ 5 5 4.409 2.970 0.022 -0.003\ 5 5 4.639 2.970 0.022 -0.002\ 5 5 4.967 2.970 0.022 -0.001\ 5 5 2.510 2.970 0.022 0.040\ 5 5 4.033 2.970 0.022 -0.005\ 5 5 4.264 2.970 0.022 -0.004\ 5 5 4.262 2.970 0.022 -0.004\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.623 2.970 0.022 0.004\ 5 5 3.033 2.970 0.022 -0.021\ 5 5 3.703 2.970 0.022 -0.009\ 5 5 5.250 2.970 0.022 -0.001\ 5 5 5.427 2.970 0.022 -0.001\ 5 5 2.314 2.970 0.022 0.197\ 5 5 4.892 2.970 0.022 -0.002\ 5 5 4.018 2.970 0.022 -0.005\ 5 5 2.541 2.970 0.022 0.027\ 5 5 3.771 2.970 0.022 -0.008\ 5 5 2.927 2.970 0.022 -0.021\ 5 5 2.295 2.970 0.022 0.222\ 5 5 4.126 2.970 0.022 -0.005\ 5 5 4.152 2.970 0.022 -0.004\ 5 5 4.228 2.970 0.022 -0.004\ 5 5 2.528 2.970 0.022 0.032\ 5 5 2.573 2.970 0.022 0.017\ 5 5 3.798 2.970 0.022 -0.008\ 5 5 4.128 2.970 0.022 -0.005\ 5 5 3.664 2.970 0.022 -0.009\ 5 5 4.048 2.970 0.022 -0.005\ 5 5 2.670 2.970 0.022 -0.005\ 5 5 2.639 2.970 0.022 0.000\ 5 5 4.305 2.970 0.022 -0.004\ 5 5 3.433 2.970 0.022 -0.013\ 5 5 4.213 2.970 0.022 -0.004\ 5 5 5.372 2.970 0.022 -0.001\ 5 5 4.586 2.970 0.022 -0.002\ 5 5 3.647 2.970 0.022 -0.010\ 5 5 2.667 2.970 0.022 -0.005\ 5 5 2.624 2.970 0.022 0.004\ 5 5 5.001 2.970 0.022 -0.001\ 5 5 5.385 2.970 0.022 -0.001\ 5 5 5.178 2.970 0.022 -0.001\ 5 5 3.326 2.970 0.022 -0.016\ 5 5 4.631 2.970 0.022 -0.002\ 5 5 4.678 2.970 0.022 -0.002\ 5 5 5.795 2.970 0.022 -0.001\ 5 5 4.803 2.970 0.022 -0.002\ 5 5 4.856 2.970 0.022 -0.002\ 5 5 5.506 2.970 0.022 -0.001\ 5 5 6.261 2.970 0.022 -0.000\ 5 5 5.308 2.970 0.022 -0.001\ 5 5 2.652 2.970 0.022 -0.002\ 5 5 4.098 2.970 0.022 -0.005\ 5 5 2.650 2.970 0.022 -0.002\ 5 5 4.063 2.970 0.022 -0.005\ 5 5 2.558 2.970 0.022 0.021\ TOTAL VAN DER WAALS ENERGY = 12.35738 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\ -----------------------------------------------------\ 2 1 2.957 -0.288 0.138 -3.355\ 2 1 3.099 -0.288 0.138 -3.201\ 2 2 3.599 -0.288 -0.288 7.664\ 2 2 3.533 -0.288 -0.288 7.807\ 2 5 4.405 -0.288 0.150 -3.259\ 2 5 4.302 -0.288 0.150 -3.337\ 1 2 3.586 0.138 -0.288 -2.766\ 1 2 3.508 0.138 -0.288 -2.828\ 1 5 3.405 0.138 0.150 1.516\ 1 5 4.570 0.138 0.150 1.506\ 1 5 4.451 0.138 0.150 1.547\ 1 5 3.923 0.138 0.150 1.755\ 1 5 3.348 0.138 0.150 1.542\ 1 5 3.437 0.138 0.150 1.502\ 2 1 3.599 -0.288 0.138 -3.675\ 2 2 3.578 -0.288 -0.288 7.708\ 2 2 3.063 -0.288 -0.288 6.753\ 2 5 4.378 -0.288 0.150 -3.279\ 2 5 3.557 -0.288 0.150 -4.036\ 1 1 3.584 0.138 0.138 1.327\ 1 2 3.552 0.138 -0.288 -2.792\ 1 5 3.407 0.138 0.150 1.516\ 1 5 4.527 0.138 0.150 1.521\ 1 5 3.165 0.138 0.150 1.631\ 1 5 3.498 0.138 0.150 1.968\ 1 5 4.333 0.138 0.150 1.589\ 1 5 3.454 0.138 0.150 1.495\ 2 5 4.065 -0.288 0.150 -3.532\ 2 5 4.027 -0.288 0.150 -3.565\ 2 5 4.265 -0.288 0.150 -3.366\ 2 5 3.479 -0.288 0.150 -4.126\ 5 5 2.682 0.150 0.150 2.089\ 5 5 4.689 0.150 0.150 1.594\ 5 5 5.017 0.150 0.150 1.489\ 5 5 4.636 0.150 0.150 1.612\ 5 5 3.697 0.150 0.150 2.021\ 5 5 2.608 0.150 0.150 2.149\ TOTAL ELECTROSTATIC ENERGY = 14.18423 kcal/mol\ \ TOTAL ENERGY = 58.19070 kcal/mol\ \ }