%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 S 3.891 -0.165 0.921 O 0.314 0.445 -0.638 O -4.225 -3.394 -0.430 O -4.297 3.127 -1.432 O 1.037 -0.702 1.188 N 7.880 0.638 0.197 H 7.781 0.513 -0.817 C -4.149 0.139 0.514 C -3.473 0.904 -0.678 C -1.973 1.320 -0.529 C -3.663 -1.334 0.745 C -1.873 2.185 0.777 C -3.927 1.014 1.779 C -5.658 0.173 0.127 C -1.086 0.029 -0.445 C -2.473 1.452 1.995 C -4.500 2.021 -0.966 C -3.539 -2.147 -0.587 C -5.886 1.518 -0.575 C -2.068 -2.396 -1.093 C -1.353 -1.067 -1.506 C -1.537 2.136 -1.770 C -4.534 -2.071 1.783 C -0.488 2.746 1.136 C -2.155 -3.233 -2.387 C -1.247 -3.110 -0.031 C 1.246 -0.016 0.204 C -0.827 -4.376 -0.050 C 2.618 0.455 -0.239 C 5.360 0.529 0.057 C 6.605 0.136 0.848 C 9.085 -0.191 0.628 C 8.104 2.124 0.448 C 9.147 -1.543 -0.064 C 9.012 2.762 -0.592 H -3.571 0.286 -1.583 H -2.674 -1.278 1.203 H -2.517 3.052 0.577 H -4.300 0.498 2.668 H -4.541 1.920 1.689 H -5.889 -0.653 -0.553 H -6.296 0.050 1.006 H -1.125 -0.388 0.556 H -1.845 0.593 2.264 H -2.432 2.124 2.861 H -4.042 -1.592 -1.390 H -6.509 1.446 -1.472 H -6.354 2.272 0.067 H -1.887 -0.640 -2.361 H -0.375 -1.360 -1.897 H -2.082 3.076 -1.816 H -1.749 1.587 -2.694 H -0.467 2.342 -1.748 H -5.556 -2.228 1.432 H -4.571 -1.517 2.724 H -4.109 -3.054 1.994 H -0.600 3.514 1.909 H 0.173 1.978 1.547 H 0.013 3.210 0.283 H -2.768 -2.720 -3.136 H -2.594 -4.217 -2.206 H -1.162 -3.390 -2.817 H -0.959 -2.509 0.829 H -4.471 -3.704 -1.311 H -1.041 -5.061 -0.865 H -0.236 -4.777 0.769 H 2.809 0.086 -1.251 H 2.626 1.548 -0.274 H 5.250 1.614 -0.012 H 5.406 0.115 -0.955 H 6.683 -0.949 0.909 H 6.595 0.541 1.862 H 9.967 0.402 0.389 H 9.015 -0.281 1.714 H 7.122 2.596 0.436 H 8.509 2.200 1.459 H 10.055 -2.053 0.270 H 9.207 -1.433 -1.150 H 8.299 -2.187 0.181 H 8.588 2.677 -1.597 H 10.019 2.338 -0.595 H 9.102 3.825 -0.356 charges.txt