%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 -2.661 -2.359 -4.389 O -2.627 1.177 -3.540 O 0.480 -0.276 1.541 O -0.190 2.687 -1.602 O 3.305 -4.084 0.753 O 2.816 -2.297 3.781 O 1.507 3.935 2.355 O 0.873 6.088 2.047 O 4.493 2.440 5.088 O 6.086 2.651 1.538 O 7.185 2.063 -0.744 N -6.224 -0.871 -5.364 H -6.538 -0.147 -6.014 N -0.125 -0.229 -0.645 N 2.738 -1.859 0.662 N 4.677 -1.462 2.795 N -0.346 2.979 0.655 N 3.392 1.045 3.671 N 3.836 3.037 1.624 N -4.697 -4.615 -0.626 N 3.612 2.754 -1.035 C -5.420 -2.675 -3.756 C -4.307 -1.623 -3.963 C -6.654 -1.951 -3.174 C -5.803 -3.309 -5.106 C -4.757 -0.636 -5.067 C -7.050 -0.777 -4.097 C -6.417 -2.225 -6.022 C -1.586 -1.917 -2.965 C -0.978 -0.491 -3.002 C 0.242 -0.359 -2.064 C -2.025 0.566 -2.671 C -1.073 0.846 -0.311 C -2.333 0.737 -1.196 C 0.565 -0.771 0.413 C 1.344 -2.097 0.235 C -0.471 2.249 -0.483 C 4.776 -2.652 1.941 C 6.155 -2.528 1.235 C 0.602 -3.134 1.133 C 3.548 -2.912 1.033 C 6.685 -1.120 1.580 C 5.952 -0.719 2.868 C 3.345 -0.623 0.163 C 3.652 -1.394 3.693 C -0.791 -3.482 0.654 C -0.075 4.408 0.600 C 3.544 -0.119 4.553 C 2.417 -0.211 5.595 C -1.334 5.258 0.443 C -0.993 -4.528 -0.257 C -1.935 -2.828 1.129 C 0.792 4.914 1.759 C 3.790 3.421 3.020 C 2.583 4.373 3.250 C 3.906 2.248 4.022 C 2.722 -1.181 6.740 C -2.263 -4.911 -0.677 C -3.217 -3.193 0.720 C -3.419 -4.247 -0.201 C -2.479 5.001 1.206 C -1.343 6.320 -0.467 C 2.074 4.445 4.679 C -3.616 5.797 1.059 C -2.480 7.117 -0.614 C -3.619 6.857 0.150 C 4.978 2.760 0.966 C -5.844 -4.129 0.133 C -4.862 -5.914 -1.273 C 4.837 2.580 -0.506 C 5.967 2.245 -1.282 C 5.784 2.092 -2.666 C 3.452 2.606 -2.347 C 4.519 2.276 -3.199 H -5.078 -3.437 -3.052 H -4.169 -1.079 -3.028 H -7.483 -2.658 -3.086 H -6.439 -1.572 -2.172 H -6.528 -4.111 -4.952 H -4.924 -3.753 -5.580 H -4.635 0.403 -4.759 H -4.224 -0.787 -6.006 H -8.098 -0.802 -4.398 H -6.836 0.199 -3.660 H -7.491 -2.347 -6.166 H -5.940 -2.171 -7.001 H -2.109 -2.132 -2.031 H -0.772 -2.643 -3.041 H -0.629 -0.298 -4.020 H 0.803 0.533 -2.359 H 0.898 -1.218 -2.194 H -1.356 0.694 0.728 H -2.980 1.606 -1.059 H -2.887 -0.149 -0.861 H 1.321 -2.455 -0.799 H 4.764 -3.550 2.567 H 6.824 -3.296 1.630 H 6.080 -2.691 0.157 H 1.206 -4.039 1.151 H 0.582 -2.725 2.145 H 6.468 -0.405 0.782 H 7.768 -1.115 1.722 H 5.783 0.357 2.924 H 6.516 -1.032 3.755 H -0.548 2.542 1.543 H 3.306 -0.592 -0.933 H 2.835 0.260 0.552 H 4.388 -0.571 0.456 H 0.547 4.561 -0.291 H 4.491 0.037 5.082 H 1.491 -0.498 5.088 H 2.274 0.796 5.999 H -0.134 -5.077 -0.636 H -1.828 -2.026 1.854 H 2.821 0.964 2.840 H 4.687 4.004 3.248 H 2.880 5.366 2.908 H 2.845 -2.202 6.371 H 1.906 -1.181 7.470 H 3.639 -0.894 7.267 H -2.352 -5.741 -1.366 H -4.062 -2.664 1.143 H -2.491 4.175 1.911 H -0.460 6.522 -1.067 H 2.894 4.693 5.357 H 1.308 5.219 4.754 H 1.644 3.490 4.991 H 3.002 3.120 1.053 H -4.499 5.587 1.656 H -2.476 7.936 -1.327 H -4.505 7.474 0.035 H -5.880 -3.036 0.128 H -5.839 -4.466 1.182 H -6.759 -4.489 -0.339 H -5.912 -6.043 -1.540 H -4.561 -6.755 -0.629 H -4.281 -5.967 -2.197 H 6.636 1.835 -3.287 H 2.447 2.754 -2.733 H 4.347 2.166 -4.265 H 7.087 2.255 0.226 charges.txt