%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 -1.369 -2.684 -1.864 O 0.432 -0.373 0.089 O 2.694 -0.698 0.182 O -3.388 -1.638 -2.133 O 1.300 -2.633 -2.332 O -5.172 -2.704 -0.137 O -6.844 -2.692 -2.389 O 3.312 1.060 -2.148 O 6.022 1.733 -2.345 O 2.130 6.286 0.318 O 1.230 -0.671 3.030 O -4.053 -3.799 1.513 O 7.368 3.427 1.260 O -7.327 -4.227 -3.992 O 7.873 3.256 -0.945 N 0.481 -2.933 1.357 H 0.465 -1.951 1.683 C 0.241 -2.954 -0.155 C -1.059 -2.196 -0.549 C 1.434 -2.360 -0.950 C -0.815 -0.656 -0.569 C 1.575 -0.837 -0.645 C -4.931 -3.689 -1.201 C -2.717 -2.880 -2.242 C -3.429 -3.977 -1.424 C 3.545 0.473 0.225 C -5.435 -2.977 -2.467 C 2.954 1.694 0.987 C -4.722 -1.622 -2.682 C 4.252 0.708 -1.132 C 1.895 2.529 0.223 C -1.894 0.143 0.144 C -5.716 -4.961 -0.886 C 1.604 3.994 0.642 C 2.574 1.241 2.434 C 5.354 1.789 -1.092 C -4.704 -1.188 -4.145 C 1.839 -3.463 1.746 C -0.572 -3.692 2.121 C 2.759 5.000 0.350 C 6.384 1.641 0.054 C 1.005 4.194 2.041 C 1.293 0.469 2.591 C -4.754 -2.876 1.131 C -7.692 -3.371 -3.211 C 3.936 4.980 1.302 C 3.513 0.426 -3.415 C -5.272 -1.758 2.014 C 7.300 2.847 0.058 C -9.117 -2.910 -3.013 C -9.641 -3.128 -1.580 C 4.100 5.825 2.332 C -4.815 -1.871 3.466 C 8.185 4.639 1.419 C 5.224 5.852 3.279 C 7.247 5.824 1.705 C -11.091 -2.662 -1.423 C 6.546 5.817 3.037 C 9.212 4.342 2.502 H 0.126 -4.006 -0.421 H -1.874 -2.435 0.135 H 2.368 -2.836 -0.654 H -0.750 -0.348 -1.621 H 1.663 -0.268 -1.572 H -2.635 -3.176 -3.294 H -3.339 -4.923 -1.966 H -2.959 -4.128 -0.455 H 4.340 0.102 0.880 H -5.271 -3.651 -3.313 H 3.824 2.340 1.139 H -5.256 -0.882 -2.080 H 4.729 -0.248 -1.392 H 2.204 2.556 -0.826 H 0.944 1.990 0.226 H -1.689 1.213 0.066 H -2.863 -0.067 -0.313 H -1.938 -0.128 1.204 H -5.714 -5.629 -1.751 H -5.267 -5.482 -0.039 H -6.751 -4.715 -0.639 H 0.830 4.312 -0.070 H 3.383 0.636 2.854 H 2.470 2.135 3.058 H 4.845 2.760 -0.986 H 0.369 -2.524 -2.591 H -4.147 -1.895 -4.767 H -4.240 -0.202 -4.238 H -5.725 -1.124 -4.533 H 1.859 -3.552 2.830 H 2.600 -2.756 1.427 H 1.981 -4.440 1.285 H -0.499 -4.745 1.851 H -1.566 -3.316 1.896 H -0.369 -3.560 3.182 H 3.144 4.757 -0.656 H 6.988 0.746 -0.133 H 5.923 1.544 1.036 H 0.619 5.212 2.139 H 0.172 3.504 2.211 H 1.739 4.051 2.839 H 0.367 1.006 2.321 H 6.776 2.346 -2.273 H 4.700 4.230 1.116 H 2.761 0.844 -4.089 H 4.511 0.631 -3.807 H 3.356 -0.659 -3.341 H -6.366 -1.766 1.939 H -4.955 -0.809 1.567 H -9.733 -3.448 -3.737 H -9.162 -1.842 -3.257 H 2.829 6.944 0.198 H -9.565 -4.192 -1.326 H -8.996 -2.589 -0.877 H 3.302 6.540 2.534 H -5.144 -2.814 3.911 H -3.725 -1.826 3.544 H -5.233 -1.050 4.055 H 8.683 4.816 0.464 H 4.924 5.972 4.321 H 7.887 6.718 1.662 H 6.530 5.908 0.885 H -11.188 -1.594 -1.644 H -11.758 -3.206 -2.101 H -11.445 -2.828 -0.401 H 7.200 5.873 3.906 H 9.877 3.534 2.186 H 8.730 4.046 3.437 H 9.820 5.231 2.692 charges.txt