%NProcShared=64 %Mem=54Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput partial charges +1 1 O -2.372 -1.689 -0.514 O -3.183 -3.212 -2.883 O -0.273 -0.727 -0.449 O -5.388 -2.559 -2.729 O -0.694 -1.946 -2.854 O -5.291 -5.634 -1.261 O -7.160 -3.741 -0.795 O 1.476 -2.829 0.945 O 4.098 0.429 1.415 O -4.353 0.899 2.877 O -0.140 3.651 -1.449 O 6.730 4.365 0.104 O 4.914 -0.167 -0.608 O 5.050 5.431 -1.161 O -7.898 -5.744 -0.070 O 6.163 7.950 -0.109 O 0.593 -4.769 1.455 O 8.615 7.686 -1.705 O 7.218 6.616 -3.941 N -0.646 -5.175 -1.008 H -0.308 -4.821 -0.084 C -1.285 -4.055 -1.835 C -2.811 -3.826 -1.633 C -0.513 -2.713 -1.682 C -0.971 -1.935 -0.427 C -3.169 -2.890 -0.462 C -0.004 0.079 0.722 C -1.237 0.889 1.233 C 0.812 -0.648 1.824 C -6.014 -5.316 -2.451 C -4.474 -3.398 -3.425 C -4.977 -4.857 -3.502 C -7.086 -4.177 -2.181 C -6.759 -2.912 -2.979 C -1.979 1.575 0.044 C 2.009 -1.511 1.314 C -3.157 -3.579 0.908 C -2.210 0.071 2.121 C 1.280 0.357 2.897 C -6.716 -6.575 -2.978 C -1.974 3.131 -0.019 C 0.600 -5.675 -1.694 C -1.544 -6.346 -0.721 C 2.802 -1.075 0.067 C -7.624 -1.702 -2.660 C -2.714 3.797 1.150 C -3.138 0.943 2.925 C -0.550 3.652 -0.290 C 4.053 -0.234 0.248 C -7.705 -4.552 0.126 C 5.264 1.273 1.683 C -8.081 -3.847 1.411 C 1.316 -3.842 1.808 C 5.131 2.615 0.901 C 0.250 4.128 0.862 C 6.898 6.733 -0.215 C 7.608 6.689 -1.576 C -6.975 -3.036 2.136 C 5.940 5.531 -0.074 C 6.378 3.493 1.176 C 6.552 6.665 -2.683 C 5.361 1.387 3.203 C 5.604 5.450 -2.496 C 3.842 3.316 1.226 C 1.581 4.055 1.126 C 2.023 -3.832 3.135 C 2.724 3.420 0.463 C -7.377 -2.850 3.608 C -6.699 -1.676 1.480 C 5.669 0.054 3.893 C 6.214 4.110 -2.913 C 2.633 2.898 -0.949 C 5.984 8.410 1.224 C 8.225 8.989 -2.136 H -1.166 -4.379 -2.870 H -3.352 -4.763 -1.508 H 0.560 -2.890 -1.590 H -0.756 -2.503 0.481 H -4.184 -2.544 -0.656 H 0.663 0.836 0.296 H -0.800 1.671 1.866 H 0.159 -1.368 2.332 H -4.354 -3.013 -4.447 H -5.430 -4.979 -4.489 H -4.128 -5.545 -3.479 H -8.080 -4.546 -2.453 H -6.888 -3.154 -4.044 H -1.569 1.198 -0.896 H -3.029 1.262 0.050 H 2.703 -1.648 2.143 H -2.188 -3.993 1.203 H -3.456 -2.869 1.682 H -3.886 -4.394 0.899 H -1.645 -0.510 2.863 H -2.796 -0.618 1.514 H 1.926 -0.138 3.627 H 1.843 1.182 2.458 H 0.431 0.770 3.446 H -5.977 -7.349 -3.203 H -7.279 -6.360 -3.892 H -7.414 -6.956 -2.228 H -2.516 3.377 -0.940 H -1.653 -1.853 -2.985 H 0.312 -6.208 -2.600 H 1.245 -4.834 -1.943 H 1.119 -6.341 -1.007 H -2.361 -6.040 -0.074 H -0.947 -7.105 -0.217 H -1.930 -6.741 -1.660 H 2.158 -0.564 -0.654 H 3.142 -1.983 -0.438 H -8.680 -1.941 -2.820 H -7.493 -1.386 -1.625 H -7.354 -0.874 -3.320 H -5.926 -6.042 -0.652 H -3.750 3.446 1.179 H -2.736 4.885 1.037 H -2.264 3.575 2.122 H -2.633 1.657 3.612 H 6.139 0.747 1.287 H -8.459 -4.632 2.070 H -8.923 -3.179 1.184 H 5.175 2.349 -0.156 H -0.344 4.566 1.658 H 7.652 6.676 0.581 H 8.165 5.746 -1.609 H 5.293 5.677 0.797 H -6.051 -3.630 2.115 H 6.251 4.071 2.101 H 7.255 2.850 1.305 H 5.943 7.575 -2.606 H 4.430 1.809 3.595 H 6.154 2.105 3.439 H 4.725 5.626 -3.126 H 3.800 3.744 2.228 H 1.853 4.483 2.091 H 3.099 -3.685 3.002 H 1.649 -3.027 3.773 H 1.841 -4.786 3.626 H -8.317 -2.292 3.688 H -6.609 -2.288 4.150 H -7.512 -3.812 4.113 H -5.926 -1.126 2.025 H -7.608 -1.061 1.483 H -6.374 -1.786 0.444 H 6.491 4.147 -3.969 H 5.474 3.316 -2.777 H 7.098 3.853 -2.327 H 5.744 0.190 4.975 H 6.619 -0.361 3.540 H 4.886 -0.684 3.700 H 3.571 2.453 -1.279 H 2.362 3.702 -1.636 H 1.847 2.145 -1.048 H 6.558 6.776 -4.631 H 5.407 7.704 1.837 H 6.950 8.591 1.717 H 5.432 9.350 1.164 H 7.842 8.973 -3.163 H 7.479 9.438 -1.476 H 9.136 9.593 -2.114 charges.txt