Key: Elst = Electrostatics Exch = Exchange-Repulsion IndAB = Induction (A <- B) IndBA = Induction (B <- A) Disp = Dispersion Total = Sum of Components All energies reported in kcal/mol ================================================================================ System IIa => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -19.191 33.004 -2.547 -7.715 -7.002 -3.451 allyl_A cf3_B -7.484 9.567 -0.447 -0.058 -2.793 -1.216 allyl_A methyl_B -1.753 2.502 0.062 0.067 -1.552 -0.674 chain_A carbonyl_B -0.899 1.053 -0.214 -0.038 -0.690 -0.788 chain_A cf3_B 1.499 0.477 0.033 0.164 -0.712 1.461 chain_A methyl_B -0.518 0.001 0.037 0.071 -0.077 -0.486 chair_A carbonyl_B -58.940 75.818 -3.676 -39.134 -10.690 -36.621 chair_A cf3_B 4.755 5.651 0.657 -2.100 -2.118 6.844 chair_A methyl_B 5.557 0.289 0.317 -1.218 -0.380 4.566 phenyl_A carbonyl_B -0.919 1.182 -0.325 -0.540 -1.433 -2.035 phenyl_A cf3_B -0.645 0.187 0.119 -0.091 -0.239 -0.668 phenyl_A methyl_B 0.185 0.007 0.056 0.009 -0.135 0.122 tbutyl_off_phenyl_A carbonyl_B -0.588 0.094 -0.065 -0.201 -0.248 -1.008 tbutyl_off_phenyl_A cf3_B 0.099 0.000 0.021 -0.025 -0.031 0.065 tbutyl_off_phenyl_A methyl_B 0.076 0.002 0.008 -0.019 -0.072 -0.005 -------------------------------------------------------------------------------- allyl_A All -28.428 45.073 -2.932 -7.707 -11.347 -5.341 chain_A All 0.082 1.531 -0.144 0.198 -1.479 0.187 chair_A All -48.628 81.759 -2.701 -42.452 -13.188 -25.210 phenyl_A All -1.378 1.376 -0.149 -0.622 -1.807 -2.581 tbutyl_off_phenyl_A All -0.413 0.096 -0.037 -0.244 -0.351 -0.948 -------------------------------------------------------------------------------- All carbonyl_B -80.536 111.151 -6.827 -47.628 -20.063 -43.903 All cf3_B -1.777 15.882 0.383 -2.110 -5.893 6.486 All methyl_B 3.548 2.801 0.480 -1.089 -2.216 3.523 -------------------------------------------------------------------------------- All All -78.765 129.835 -5.963 -50.827 -28.173 -33.893 ================================================================================ System IIIa => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -22.885 36.296 -2.596 -8.538 -7.235 -4.958 allyl_A cf3_B -5.046 3.756 -0.385 0.026 -1.802 -3.451 allyl_A methyl_B -2.043 7.247 0.025 -0.083 -2.675 2.472 chain_A carbonyl_B -3.329 1.335 -0.282 -0.372 -0.834 -3.482 chain_A cf3_B -2.178 0.009 -0.022 0.089 -0.112 -2.214 chain_A methyl_B -0.639 2.071 -0.042 -0.065 -1.281 0.043 chair_A carbonyl_B -62.960 87.276 -4.259 -41.861 -11.327 -33.132 chair_A cf3_B 14.551 0.356 0.654 -1.121 -0.424 14.016 chair_A methyl_B 1.111 3.039 0.233 -1.895 -1.792 0.696 phenyl_A carbonyl_B -1.884 1.937 -0.293 -0.584 -1.139 -1.963 phenyl_A cf3_B 0.506 0.010 0.125 -0.015 -0.115 0.512 phenyl_A methyl_B -0.258 0.081 0.043 -0.080 -0.175 -0.389 tbutyl_off_phenyl_A carbonyl_B -0.503 0.093 -0.062 -0.177 -0.206 -0.855 tbutyl_off_phenyl_A cf3_B 0.186 0.001 0.013 -0.014 -0.061 0.125 tbutyl_off_phenyl_A methyl_B 0.034 0.000 0.009 -0.025 -0.026 -0.007 -------------------------------------------------------------------------------- allyl_A All -29.975 47.299 -2.956 -8.594 -11.712 -5.938 chain_A All -6.146 3.414 -0.346 -0.348 -2.226 -5.653 chair_A All -47.298 90.671 -3.372 -44.877 -13.544 -18.420 phenyl_A All -1.636 2.028 -0.125 -0.678 -1.428 -1.840 tbutyl_off_phenyl_A All -0.282 0.094 -0.040 -0.217 -0.292 -0.738 -------------------------------------------------------------------------------- All carbonyl_B -91.561 126.936 -7.492 -51.532 -20.741 -44.390 All cf3_B 8.019 4.132 0.385 -1.034 -2.514 8.988 All methyl_B -1.796 12.438 0.268 -2.148 -5.948 2.814 -------------------------------------------------------------------------------- All All -85.338 143.506 -6.839 -54.714 -29.203 -32.588 ================================================================================ System IVa => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -22.386 37.231 -2.656 -8.175 -7.401 -3.387 allyl_A cf3_B -4.707 4.237 -0.354 0.026 -1.917 -2.715 allyl_A methyl_B -1.587 4.699 0.053 0.029 -2.133 1.061 chain_A carbonyl_B 1.209 1.622 -0.295 0.493 -0.862 2.167 chain_A cf3_B -0.250 0.001 0.059 0.068 -0.095 -0.217 chain_A methyl_B -0.467 0.004 0.028 0.083 -0.103 -0.454 chair_A carbonyl_B -71.894 87.673 -4.436 -44.509 -11.728 -44.894 chair_A cf3_B 11.550 0.360 0.656 -1.112 -0.434 11.021 chair_A methyl_B 2.513 3.907 0.200 -1.171 -1.532 3.917 phenyl_A carbonyl_B -3.200 1.503 -0.275 -1.089 -1.269 -4.330 phenyl_A cf3_B -0.300 0.012 0.046 -0.005 -0.139 -0.386 phenyl_A methyl_B 0.464 0.373 0.053 0.043 -0.934 -0.000 tbutyl_off_phenyl_A carbonyl_B -0.506 0.106 -0.069 -0.132 -0.203 -0.804 tbutyl_off_phenyl_A cf3_B 0.213 0.012 -0.051 -0.014 -0.053 0.107 tbutyl_off_phenyl_A methyl_B -0.647 2.461 -0.057 -0.053 -1.192 0.513 -------------------------------------------------------------------------------- allyl_A All -28.680 46.167 -2.958 -8.120 -11.451 -5.041 chain_A All 0.492 1.627 -0.208 0.645 -1.059 1.496 chair_A All -57.831 91.940 -3.579 -46.792 -13.695 -29.957 phenyl_A All -3.036 1.888 -0.176 -1.051 -2.342 -4.717 tbutyl_off_phenyl_A All -0.940 2.579 -0.177 -0.199 -1.448 -0.185 -------------------------------------------------------------------------------- All carbonyl_B -96.777 128.135 -7.731 -53.411 -21.463 -51.248 All cf3_B 6.506 4.622 0.356 -1.036 -2.639 7.809 All methyl_B 0.276 11.444 0.278 -1.069 -5.894 5.035 -------------------------------------------------------------------------------- All All -89.995 144.201 -7.098 -55.516 -29.996 -38.404 ================================================================================ System Va => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -20.023 34.844 -2.631 -7.603 -7.178 -2.591 allyl_A cf3_B -6.768 7.879 -0.408 0.034 -2.607 -1.870 allyl_A methyl_B -1.506 2.431 0.027 0.047 -1.547 -0.548 chain_A carbonyl_B 0.866 1.595 -0.295 0.380 -0.864 1.682 chain_A cf3_B -1.387 0.004 0.070 0.069 -0.099 -1.343 chain_A methyl_B -0.071 0.001 0.029 0.079 -0.095 -0.057 chair_A carbonyl_B -63.814 77.351 -4.036 -40.869 -11.137 -42.505 chair_A cf3_B 11.078 3.241 0.773 -0.939 -1.202 12.951 chair_A methyl_B 4.350 0.300 0.318 -1.206 -0.398 3.364 phenyl_A carbonyl_B -2.503 1.407 -0.273 -0.911 -1.129 -3.409 phenyl_A cf3_B 0.421 0.158 0.120 0.008 -0.631 0.075 phenyl_A methyl_B -0.094 0.008 0.058 -0.010 -0.107 -0.145 tbutyl_off_phenyl_A carbonyl_B -0.504 0.083 -0.018 -0.143 -0.147 -0.729 tbutyl_off_phenyl_A cf3_B -0.630 2.744 -0.022 -0.046 -1.038 1.008 tbutyl_off_phenyl_A methyl_B 0.087 0.001 0.015 -0.015 -0.032 0.057 -------------------------------------------------------------------------------- allyl_A All -28.297 45.153 -3.012 -7.521 -11.332 -5.009 chain_A All -0.592 1.600 -0.196 0.528 -1.058 0.282 chair_A All -48.386 80.892 -2.944 -43.015 -12.737 -26.190 phenyl_A All -2.176 1.573 -0.095 -0.913 -1.867 -3.479 tbutyl_off_phenyl_A All -1.047 2.828 -0.025 -0.204 -1.217 0.336 -------------------------------------------------------------------------------- All carbonyl_B -85.977 115.279 -7.253 -49.145 -20.455 -47.552 All cf3_B 2.714 14.025 0.533 -0.875 -5.576 10.821 All methyl_B 2.766 2.741 0.449 -1.106 -2.179 2.670 -------------------------------------------------------------------------------- All All -80.498 132.045 -6.272 -51.126 -28.210 -34.060 ================================================================================ System IIb => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -27.819 46.494 -5.148 -10.680 -8.960 -6.113 allyl_A cf3_B -10.319 12.939 -1.337 -0.017 -3.455 -2.188 allyl_A phenyl_B -3.856 9.291 0.076 0.158 -4.361 1.307 chain_A carbonyl_B -1.160 1.294 -0.296 0.040 -0.793 -0.915 chain_A cf3_B 1.533 0.490 0.033 0.149 -0.695 1.509 chain_A phenyl_B -0.136 0.002 0.030 0.258 -0.194 -0.040 chair_A carbonyl_B -67.335 93.504 -5.140 -53.369 -12.705 -45.046 chair_A cf3_B 5.947 5.167 0.790 -2.016 -2.020 7.869 chair_A phenyl_B 2.336 0.533 0.277 -3.599 -0.944 -1.396 phenyl_A carbonyl_B -1.363 1.496 -0.402 -0.593 -1.567 -2.428 phenyl_A cf3_B -0.635 0.161 0.129 -0.082 -0.227 -0.654 phenyl_A phenyl_B 0.407 0.007 0.039 0.082 -0.481 0.054 tbutyl_off_phenyl_A carbonyl_B -0.602 0.102 -0.048 -0.266 -0.261 -1.076 tbutyl_off_phenyl_A cf3_B 0.074 0.000 0.003 -0.023 -0.032 0.023 tbutyl_off_phenyl_A phenyl_B -0.202 0.391 -0.017 -0.056 -0.689 -0.573 -------------------------------------------------------------------------------- allyl_A All -41.994 68.724 -6.408 -10.539 -16.777 -6.993 chain_A All 0.237 1.786 -0.233 0.446 -1.682 0.554 chair_A All -59.051 99.204 -4.073 -58.984 -15.669 -38.573 phenyl_A All -1.591 1.665 -0.235 -0.593 -2.275 -3.029 tbutyl_off_phenyl_A All -0.730 0.493 -0.062 -0.344 -0.982 -1.626 -------------------------------------------------------------------------------- All carbonyl_B -98.278 142.890 -11.034 -64.868 -24.287 -55.577 All cf3_B -3.400 18.758 -0.382 -1.989 -6.429 6.559 All phenyl_B -1.450 10.224 0.404 -3.158 -6.668 -0.648 -------------------------------------------------------------------------------- All All -103.129 171.872 -11.012 -70.014 -37.384 -49.666 ================================================================================ System IIIb => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -24.938 41.239 -3.885 -8.862 -8.119 -4.565 allyl_A cf3_B -7.232 8.012 -0.803 0.022 -2.680 -2.681 allyl_A phenyl_B -3.555 10.625 -0.204 -0.063 -4.769 2.034 chain_A carbonyl_B -2.630 1.064 -0.184 -0.320 -0.706 -2.776 chain_A cf3_B -2.401 0.003 0.037 0.097 -0.087 -2.350 chain_A phenyl_B 4.471 0.771 0.012 0.516 -1.824 3.946 chair_A carbonyl_B -58.382 83.309 -4.766 -43.740 -11.459 -35.038 chair_A cf3_B 14.328 0.356 0.768 -1.114 -0.439 13.899 chair_A phenyl_B -5.641 9.486 0.135 -6.085 -5.748 -7.853 phenyl_A carbonyl_B -3.145 2.731 -0.375 -0.701 -1.000 -2.490 phenyl_A cf3_B 0.465 0.011 0.163 -0.033 -0.091 0.516 phenyl_A phenyl_B -0.066 0.260 0.028 -0.386 -0.501 -0.666 tbutyl_off_phenyl_A carbonyl_B -0.474 0.088 -0.060 -0.190 -0.176 -0.811 tbutyl_off_phenyl_A cf3_B 0.165 0.001 0.012 -0.013 -0.056 0.108 tbutyl_off_phenyl_A phenyl_B 0.050 0.001 0.007 -0.074 -0.062 -0.078 -------------------------------------------------------------------------------- allyl_A All -35.725 59.876 -4.891 -8.903 -15.568 -5.211 chain_A All -0.560 1.839 -0.135 0.294 -2.616 -1.180 chair_A All -49.694 93.150 -3.863 -50.939 -17.646 -28.993 phenyl_A All -2.746 3.002 -0.185 -1.120 -1.592 -2.641 tbutyl_off_phenyl_A All -0.259 0.089 -0.040 -0.277 -0.293 -0.780 -------------------------------------------------------------------------------- All carbonyl_B -89.568 128.431 -9.270 -53.813 -21.459 -45.680 All cf3_B 5.325 8.383 0.177 -1.040 -3.352 9.492 All phenyl_B -4.742 21.143 -0.022 -6.092 -12.904 -2.617 -------------------------------------------------------------------------------- All All -88.984 157.957 -9.115 -60.946 -37.716 -38.804 ================================================================================ System IVb => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -24.660 40.802 -3.651 -9.073 -8.176 -4.758 allyl_A cf3_B -6.295 7.644 -0.618 0.021 -2.654 -1.901 allyl_A phenyl_B -1.935 6.982 -0.030 0.010 -3.809 1.218 chain_A carbonyl_B 1.353 1.652 -0.339 0.664 -0.920 2.411 chain_A cf3_B -0.167 0.001 0.066 0.081 -0.112 -0.131 chain_A phenyl_B -0.406 0.015 0.026 0.245 -0.286 -0.406 chair_A carbonyl_B -69.746 87.444 -4.894 -49.654 -12.069 -48.920 chair_A cf3_B 10.957 0.360 0.700 -1.155 -0.430 10.433 chair_A phenyl_B 4.025 3.807 0.312 -3.078 -3.032 2.034 phenyl_A carbonyl_B -3.328 2.193 -0.268 -0.997 -1.081 -3.480 phenyl_A cf3_B 0.080 0.010 0.095 -0.019 -0.109 0.057 phenyl_A phenyl_B -3.948 5.465 -0.081 0.185 -4.209 -2.588 tbutyl_off_phenyl_A carbonyl_B -0.418 0.117 -0.006 -0.147 -0.206 -0.660 tbutyl_off_phenyl_A cf3_B 0.261 0.003 0.014 -0.015 -0.053 0.210 tbutyl_off_phenyl_A phenyl_B -1.089 4.207 -0.038 -0.194 -3.660 -0.774 -------------------------------------------------------------------------------- allyl_A All -32.890 55.428 -4.299 -9.042 -14.639 -5.441 chain_A All 0.781 1.668 -0.247 0.991 -1.318 1.874 chair_A All -54.764 91.611 -3.882 -53.887 -15.530 -36.454 phenyl_A All -7.196 7.668 -0.254 -0.831 -5.399 -6.012 tbutyl_off_phenyl_A All -1.245 4.328 -0.031 -0.356 -3.919 -1.223 -------------------------------------------------------------------------------- All carbonyl_B -96.799 132.208 -9.159 -59.206 -22.452 -55.407 All cf3_B 4.837 8.019 0.257 -1.087 -3.357 8.668 All phenyl_B -3.353 20.476 0.189 -2.832 -14.995 -0.516 -------------------------------------------------------------------------------- All All -95.315 160.703 -8.713 -63.125 -40.805 -47.256 ================================================================================ System Vb => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -27.599 47.430 -4.877 -9.736 -8.984 -3.765 allyl_A cf3_B -9.084 10.358 -1.104 0.061 -3.108 -2.877 allyl_A phenyl_B -3.891 9.380 0.060 0.169 -4.401 1.317 chain_A carbonyl_B 0.590 1.825 -0.349 0.427 -0.959 1.533 chain_A cf3_B -1.433 0.005 0.069 0.072 -0.102 -1.389 chain_A phenyl_B -0.681 0.010 0.023 0.379 -0.387 -0.656 chair_A carbonyl_B -71.114 91.474 -5.321 -52.734 -12.800 -50.496 chair_A cf3_B 11.655 3.635 0.889 -1.044 -1.281 13.853 chair_A phenyl_B 3.113 0.518 0.280 -3.890 -1.019 -0.998 phenyl_A carbonyl_B -2.826 1.742 -0.363 -0.947 -1.220 -3.614 phenyl_A cf3_B 0.594 0.264 0.140 0.009 -0.706 0.300 phenyl_A phenyl_B 0.134 0.016 0.047 -0.043 -0.255 -0.102 tbutyl_off_phenyl_A carbonyl_B -0.544 0.094 -0.022 -0.195 -0.161 -0.829 tbutyl_off_phenyl_A cf3_B -0.615 2.654 -0.029 -0.047 -1.031 0.932 tbutyl_off_phenyl_A phenyl_B 0.040 0.002 0.009 -0.046 -0.077 -0.072 -------------------------------------------------------------------------------- allyl_A All -40.574 67.168 -5.921 -9.506 -16.493 -5.326 chain_A All -1.524 1.839 -0.258 0.879 -1.448 -0.512 chair_A All -56.346 95.627 -4.151 -57.669 -15.101 -37.640 phenyl_A All -2.098 2.022 -0.176 -0.981 -2.181 -3.415 tbutyl_off_phenyl_A All -1.118 2.750 -0.042 -0.288 -1.270 0.031 -------------------------------------------------------------------------------- All carbonyl_B -101.493 142.565 -10.933 -63.186 -24.124 -57.170 All cf3_B 1.117 16.915 -0.035 -0.950 -6.230 10.818 All phenyl_B -1.285 9.925 0.420 -3.431 -6.139 -0.510 -------------------------------------------------------------------------------- All All -101.661 169.406 -10.549 -67.566 -36.493 -46.862 ================================================================================ System IIc => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -30.482 51.138 -6.316 -11.163 -9.496 -6.319 allyl_A cf3_B -11.871 15.536 -1.915 -0.026 -3.908 -2.184 allyl_A methyl_B -0.759 1.644 -0.130 0.001 -1.330 -0.574 allyl_A phenyl_B -3.914 9.839 0.153 0.104 -4.338 1.843 chain_A carbonyl_B -1.289 1.355 -0.310 0.054 -0.816 -1.006 chain_A cf3_B 1.818 0.838 0.023 0.144 -0.848 1.976 chain_A methyl_B -0.183 0.004 0.004 0.058 -0.081 -0.198 chain_A phenyl_B 0.076 0.002 0.027 0.257 -0.183 0.179 chair_A carbonyl_B -69.890 95.730 -5.565 -55.204 -12.942 -47.872 chair_A cf3_B 5.225 6.200 0.845 -2.164 -2.149 7.957 chair_A methyl_B 0.161 1.109 0.035 -0.672 -0.928 -0.295 chair_A phenyl_B 2.590 0.552 0.235 -3.526 -0.833 -0.981 phenyl_A carbonyl_B -1.769 1.712 -0.374 -0.673 -1.482 -2.587 phenyl_A cf3_B -0.590 0.144 0.123 -0.086 -0.213 -0.622 phenyl_A methyl_B -0.614 0.236 0.011 0.018 -0.687 -1.036 phenyl_A phenyl_B 0.376 0.037 0.020 0.047 -0.385 0.095 tbutyl_off_phenyl_A carbonyl_B -0.577 0.108 -0.036 -0.246 -0.198 -0.949 tbutyl_off_phenyl_A cf3_B 0.116 0.000 0.006 -0.022 -0.028 0.072 tbutyl_off_phenyl_A methyl_B -0.346 2.247 0.001 -0.056 -1.313 0.533 tbutyl_off_phenyl_A phenyl_B -0.227 0.092 -0.009 -0.053 -0.308 -0.505 -------------------------------------------------------------------------------- allyl_A All -47.026 78.157 -8.209 -11.084 -19.072 -7.234 chain_A All 0.422 2.199 -0.256 0.514 -1.929 0.951 chair_A All -61.915 103.592 -4.450 -61.566 -16.852 -41.190 phenyl_A All -2.597 2.128 -0.219 -0.694 -2.767 -4.149 tbutyl_off_phenyl_A All -1.034 2.447 -0.038 -0.377 -1.847 -0.848 -------------------------------------------------------------------------------- All carbonyl_B -104.007 150.043 -12.601 -67.232 -24.935 -58.732 All cf3_B -5.302 22.719 -0.918 -2.155 -7.146 7.199 All methyl_B -1.741 5.240 -0.079 -0.650 -4.338 -1.569 All phenyl_B -1.099 10.521 0.427 -3.171 -6.047 0.631 -------------------------------------------------------------------------------- All All -112.150 188.523 -13.171 -73.208 -42.466 -52.471 ================================================================================ System IIIc => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -23.606 41.010 -3.499 -8.445 -8.213 -2.752 allyl_A cf3_B -7.455 9.362 -0.770 0.002 -2.827 -1.688 allyl_A methyl_B -0.336 0.029 -0.060 -0.054 -0.121 -0.542 allyl_A phenyl_B -3.934 10.020 -0.293 0.026 -4.362 1.458 chain_A carbonyl_B -2.582 1.269 -0.216 -0.416 -0.802 -2.746 chain_A cf3_B -1.867 0.006 0.061 0.080 -0.112 -1.832 chain_A methyl_B -0.918 0.019 0.002 0.076 -0.204 -1.026 chain_A phenyl_B 3.127 2.950 -0.037 0.136 -3.901 2.275 chair_A carbonyl_B -56.898 81.478 -4.464 -42.243 -11.054 -33.182 chair_A cf3_B 14.502 0.338 0.746 -1.148 -0.410 14.029 chair_A methyl_B 0.339 3.955 -0.010 -1.143 -1.553 1.588 chair_A phenyl_B -7.965 6.737 0.193 -5.577 -4.236 -10.848 phenyl_A carbonyl_B -2.544 2.423 -0.339 -0.633 -1.016 -2.109 phenyl_A cf3_B 0.472 0.009 0.160 -0.029 -0.094 0.519 phenyl_A methyl_B 0.284 0.171 0.008 -0.066 -0.329 0.068 phenyl_A phenyl_B -1.362 0.205 0.025 -0.379 -0.546 -2.056 tbutyl_off_phenyl_A carbonyl_B -0.422 0.089 -0.061 -0.175 -0.192 -0.761 tbutyl_off_phenyl_A cf3_B 0.186 0.000 0.014 -0.014 -0.049 0.138 tbutyl_off_phenyl_A methyl_B -0.054 0.000 -0.001 -0.019 -0.023 -0.097 tbutyl_off_phenyl_A phenyl_B 0.064 0.001 0.011 -0.073 -0.060 -0.058 -------------------------------------------------------------------------------- allyl_A All -35.331 60.421 -4.622 -8.471 -15.522 -3.525 chain_A All -2.240 4.244 -0.191 -0.123 -5.019 -3.329 chair_A All -50.022 92.509 -3.535 -50.112 -17.253 -28.412 phenyl_A All -3.150 2.808 -0.145 -1.107 -1.984 -3.578 tbutyl_off_phenyl_A All -0.227 0.090 -0.038 -0.281 -0.323 -0.779 -------------------------------------------------------------------------------- All carbonyl_B -86.051 126.269 -8.580 -51.912 -21.276 -41.549 All cf3_B 5.838 9.715 0.212 -1.108 -3.491 11.165 All methyl_B -0.685 4.174 -0.061 -1.207 -2.230 -0.009 All phenyl_B -10.071 19.913 -0.101 -5.867 -13.104 -9.230 -------------------------------------------------------------------------------- All All -90.969 160.071 -8.530 -60.093 -40.101 -39.623 ================================================================================ System IVc => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -24.643 41.289 -3.671 -9.131 -8.230 -4.386 allyl_A cf3_B -6.401 7.658 -0.716 0.016 -2.635 -2.079 allyl_A methyl_B -0.430 0.048 -0.071 -0.082 -0.144 -0.679 allyl_A phenyl_B -3.254 9.771 -0.148 0.062 -4.482 1.948 chain_A carbonyl_B 1.388 1.611 -0.324 0.597 -0.897 2.376 chain_A cf3_B -0.177 0.001 0.065 0.080 -0.110 -0.141 chain_A methyl_B 0.078 0.024 -0.008 0.061 -0.115 0.041 chain_A phenyl_B -0.667 0.002 0.038 0.210 -0.225 -0.642 chair_A carbonyl_B -69.131 86.499 -4.865 -48.701 -11.805 -48.003 chair_A cf3_B 10.789 0.357 0.705 -1.151 -0.425 10.276 chair_A methyl_B -2.135 2.295 -0.071 -0.814 -1.385 -2.110 chair_A phenyl_B 6.758 2.190 0.443 -2.438 -2.080 4.874 phenyl_A carbonyl_B -3.102 2.145 -0.293 -0.874 -1.044 -3.168 phenyl_A cf3_B 0.208 0.008 0.127 -0.020 -0.108 0.215 phenyl_A methyl_B -0.568 4.339 -0.094 -0.060 -2.318 1.300 phenyl_A phenyl_B -2.917 0.406 -0.007 0.138 -1.916 -4.296 tbutyl_off_phenyl_A carbonyl_B -0.443 0.115 0.008 -0.153 -0.194 -0.667 tbutyl_off_phenyl_A cf3_B 0.237 0.004 0.023 -0.015 -0.054 0.195 tbutyl_off_phenyl_A methyl_B -0.213 0.004 0.016 -0.011 -0.188 -0.392 tbutyl_off_phenyl_A phenyl_B -1.247 5.313 -0.089 -0.212 -3.976 -0.211 -------------------------------------------------------------------------------- allyl_A All -34.728 58.765 -4.607 -9.135 -15.491 -5.195 chain_A All 0.623 1.638 -0.229 0.948 -1.346 1.633 chair_A All -53.719 91.341 -3.787 -53.103 -15.694 -34.963 phenyl_A All -6.378 6.898 -0.267 -0.816 -5.386 -5.949 tbutyl_off_phenyl_A All -1.666 5.437 -0.041 -0.392 -4.413 -1.076 -------------------------------------------------------------------------------- All carbonyl_B -95.931 131.660 -9.146 -58.262 -22.170 -53.849 All cf3_B 4.656 8.028 0.205 -1.090 -3.333 8.466 All methyl_B -3.268 6.710 -0.228 -0.906 -4.149 -1.840 All phenyl_B -1.326 17.681 0.237 -2.240 -12.679 1.673 -------------------------------------------------------------------------------- All All -95.869 164.079 -8.932 -62.498 -42.330 -45.550 ================================================================================ System Vc => Reduced Analysis <= Frag1 Frag2 Elst Exch IndAB IndBA Disp Total allyl_A carbonyl_B -31.239 53.307 -6.504 -10.626 -9.699 -4.761 allyl_A cf3_B -10.548 12.391 -1.782 0.068 -3.532 -3.403 allyl_A methyl_B -0.669 1.544 -0.135 0.017 -1.325 -0.567 allyl_A phenyl_B -4.634 11.432 0.108 0.059 -4.698 2.268 chain_A carbonyl_B 0.571 1.901 -0.348 0.418 -0.989 1.552 chain_A cf3_B -1.530 0.005 0.057 0.078 -0.105 -1.495 chain_A methyl_B 1.270 0.673 -0.003 0.078 -0.927 1.091 chain_A phenyl_B -2.655 0.033 0.014 0.380 -0.365 -2.594 chair_A carbonyl_B -73.562 94.618 -5.814 -55.710 -13.143 -53.610 chair_A cf3_B 12.000 4.046 0.940 -1.105 -1.339 14.544 chair_A methyl_B -2.826 2.090 -0.011 -1.576 -1.457 -3.780 chair_A phenyl_B 6.569 0.621 0.297 -3.749 -0.924 2.814 phenyl_A carbonyl_B -2.720 1.773 -0.390 -0.908 -1.258 -3.503 phenyl_A cf3_B 0.430 0.210 0.137 0.006 -0.672 0.111 phenyl_A methyl_B -0.192 0.057 -0.004 -0.086 -0.153 -0.378 phenyl_A phenyl_B 0.511 0.009 0.058 -0.031 -0.243 0.305 tbutyl_off_phenyl_A carbonyl_B -0.553 0.094 -0.024 -0.202 -0.161 -0.846 tbutyl_off_phenyl_A cf3_B -0.560 2.555 -0.037 -0.046 -1.017 0.896 tbutyl_off_phenyl_A methyl_B -0.001 0.000 0.002 -0.018 -0.018 -0.034 tbutyl_off_phenyl_A phenyl_B 0.040 0.002 0.006 -0.042 -0.073 -0.067 -------------------------------------------------------------------------------- allyl_A All -47.090 78.675 -8.313 -10.482 -19.254 -6.463 chain_A All -2.344 2.611 -0.281 0.955 -2.387 -1.446 chair_A All -57.818 101.375 -4.587 -62.140 -16.863 -40.033 phenyl_A All -1.971 2.049 -0.200 -1.018 -2.326 -3.465 tbutyl_off_phenyl_A All -1.074 2.651 -0.052 -0.308 -1.268 -0.050 -------------------------------------------------------------------------------- All carbonyl_B -107.502 151.693 -13.080 -67.028 -25.251 -61.168 All cf3_B -0.207 19.207 -0.684 -0.998 -6.665 10.653 All methyl_B -2.418 4.364 -0.151 -1.584 -3.880 -3.669 All phenyl_B -0.169 12.097 0.482 -3.382 -6.302 2.726 -------------------------------------------------------------------------------- All All -110.296 187.361 -13.433 -72.993 -42.098 -51.458 --------------------------------------------------------------------------------