%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 -1.586 -5.052 1.770 O -1.239 -2.862 1.182 O -4.067 -4.886 -0.604 O -5.009 -4.441 -2.650 O -0.106 -4.520 -1.464 O -7.107 -4.903 0.813 O -7.617 -2.422 -0.906 O 1.951 -3.225 -0.172 O 3.240 0.785 0.490 O 5.175 6.365 1.790 O 4.231 5.077 0.127 O -2.327 -1.106 3.852 O -1.919 1.106 -4.061 O 4.904 -0.022 1.800 O 5.778 6.897 -1.796 O 7.143 8.654 0.471 O 5.449 9.773 2.198 N -1.058 -7.109 -0.102 H -0.721 -6.772 0.809 C -1.918 -5.970 -0.667 C -3.265 -5.824 0.096 C -1.232 -4.586 -0.609 C -0.916 -4.206 0.867 C -2.998 -5.347 1.560 C -0.545 -1.804 0.485 C -1.555 -0.631 0.394 C 0.839 -1.431 1.137 C -4.886 -5.427 -1.671 C -7.181 -4.851 -0.625 C -6.230 -5.945 -1.160 C -6.664 -3.464 -1.087 C -1.074 0.419 -0.642 C -6.043 -3.434 -2.501 C 2.014 -1.829 0.209 C -3.915 -4.230 2.032 C -1.870 0.022 1.762 C 0.985 -1.952 2.577 C -2.138 0.852 -1.685 C -8.635 -5.146 -1.026 C 0.133 -7.428 -0.974 C -1.820 -8.382 0.157 C 3.438 -1.592 0.742 C -7.002 -3.559 -3.683 C -3.225 1.794 -1.131 C -2.655 -0.850 2.708 C -1.481 1.422 -2.959 C 3.933 -0.197 1.088 C 3.687 2.178 0.680 C 3.684 2.816 -0.740 C 5.262 7.202 -0.508 C 5.758 8.505 0.138 C 5.282 5.990 0.446 C -0.238 2.228 -2.844 C 4.833 8.816 1.348 C 4.406 7.543 2.142 C 4.561 4.074 -0.837 C 2.776 2.848 1.707 C 2.283 2.792 -1.311 C 0.009 3.164 -1.910 C 1.340 3.719 -1.580 C 2.903 7.278 2.087 C 2.856 2.258 3.119 C 1.434 5.217 -1.443 C 7.192 6.751 -1.940 C 7.789 7.761 1.387 H -2.103 -6.240 -1.709 H -3.792 -6.781 0.137 H -2.009 -3.904 -0.972 H 0.146 -4.390 1.063 H -3.138 -6.210 2.217 H -0.373 -2.124 -0.549 H -2.481 -1.087 0.020 H 0.886 -0.337 1.181 H -4.336 -6.246 -2.150 H -6.075 -6.688 -0.372 H -6.699 -6.468 -1.999 H -5.853 -3.221 -0.397 H -0.679 1.300 -0.126 H -0.224 0.005 -1.196 H -5.532 -2.468 -2.582 H 1.896 -1.290 -0.735 H -4.955 -4.560 1.975 H -3.666 -3.974 3.065 H -3.808 -3.343 1.410 H -2.503 0.901 1.576 H -0.966 0.376 2.264 H 1.867 -1.518 3.057 H 1.087 -3.040 2.618 H 0.116 -1.686 3.180 H -2.645 -0.050 -2.051 H 0.627 -4.034 -1.028 H -8.914 -6.133 -0.648 H -8.785 -5.142 -2.108 H -9.315 -4.413 -0.580 H -0.240 -7.883 -1.892 H 0.660 -6.508 -1.201 H 0.762 -8.133 -0.433 H -1.099 -9.148 0.438 H -2.334 -8.674 -0.758 H -2.528 -8.242 0.970 H 3.620 -2.204 1.630 H 4.128 -1.965 -0.025 H -7.499 -4.532 -3.713 H -6.440 -3.442 -4.613 H -7.763 -2.773 -3.660 H -7.595 -4.134 1.143 H -8.368 -2.579 -1.496 H -2.800 2.700 -0.689 H -3.916 2.092 -1.925 H -3.811 1.289 -0.357 H -3.614 -1.230 2.301 H 2.347 -3.765 0.528 H 4.714 2.137 1.051 H 4.241 2.094 -1.357 H 4.202 7.404 -0.707 H 5.620 9.296 -0.605 H 6.233 5.447 0.364 H 3.920 9.269 0.939 H 0.532 1.974 -3.570 H 4.698 7.721 3.180 H 5.603 3.761 -0.675 H 4.498 4.482 -1.852 H 3.062 3.902 1.732 H 1.744 2.808 1.341 H 1.956 1.764 -1.440 H -0.805 3.516 -1.275 H 2.654 6.384 2.665 H 2.546 7.134 1.063 H 2.363 8.128 2.518 H 2.517 1.218 3.150 H 3.878 2.287 3.509 H 2.220 2.829 3.802 H 6.361 9.868 1.874 H 0.578 5.596 -0.872 H 1.383 5.694 -2.429 H 2.348 5.533 -0.945 H 7.596 5.945 -1.316 H 7.723 7.679 -1.708 H 7.359 6.489 -2.986 H 7.267 7.699 2.345 H 8.785 8.181 1.543 H 7.897 6.755 0.973 charges.txt