%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 +3 1 O 0.667 -2.354 0.249 O 1.128 -2.399 -2.043 O -1.211 -4.549 -0.186 O -0.704 -1.357 4.231 O -2.080 -0.851 -3.027 O -2.199 0.567 2.343 O 0.779 0.385 0.532 O -3.192 -0.565 0.661 N 5.007 -1.926 -1.748 H 5.842 -1.976 -1.156 N -3.034 -3.228 -2.052 H -3.408 -2.429 -2.584 N -3.009 5.118 1.309 H -2.276 4.866 0.633 C 2.865 -1.876 1.584 C 1.518 -2.670 1.382 C 0.663 -2.681 2.692 C 3.967 -2.144 0.524 C 2.876 -0.458 2.252 C 0.717 -3.147 -0.904 C -1.651 -2.713 -1.650 C -0.655 -3.798 -1.250 C -0.366 -1.522 2.843 C -1.102 -1.864 -2.799 C 3.853 -1.497 -0.854 C 0.264 -1.290 -2.387 C 2.865 0.937 1.558 C 0.035 -4.057 2.963 C 5.290 -0.890 -2.834 C 4.811 -3.297 -2.360 C -1.695 -1.763 2.121 C 6.043 -1.494 -4.028 C 6.122 -3.796 -2.984 C 6.957 -2.643 -3.589 C 0.933 -0.520 -3.512 C 4.249 1.471 1.133 C 1.729 1.158 0.566 C -3.029 -4.423 -2.959 C -3.957 -3.443 -0.881 C -2.055 2.935 2.325 C -2.428 -0.539 1.616 C -3.021 1.749 2.093 C -2.687 4.331 2.561 C 1.727 2.378 -0.296 C -4.352 4.798 0.692 C -2.883 6.622 1.569 C -4.460 5.410 -0.714 C -3.640 7.454 0.525 C -4.226 1.671 3.045 C -3.686 6.742 -0.831 C -0.859 3.051 1.386 C -0.730 2.885 0.053 C 0.617 3.093 -0.549 C -3.880 1.604 4.537 C -1.794 2.530 -0.961 H 3.252 -2.479 2.418 H 1.859 -3.703 1.229 H 1.380 -2.510 3.506 H 4.037 -3.231 0.405 H 4.918 -1.828 0.973 H 2.063 -0.455 2.979 H 3.787 -0.442 2.863 H 1.458 -3.948 -0.799 H -1.850 -2.045 -0.810 H -0.453 -4.444 -2.113 H 0.077 -0.605 2.454 H -0.960 -2.477 -3.699 H 3.913 -0.412 -0.794 H 2.940 -1.764 -1.384 H 0.135 -0.647 -1.509 H 2.566 1.618 2.374 H -0.618 -4.371 2.146 H 0.813 -4.818 3.086 H -0.551 -4.024 3.886 H 4.322 -0.484 -3.132 H 5.865 -0.100 -2.347 H 4.013 -3.179 -3.094 H 4.457 -3.967 -1.577 H -1.562 -2.431 1.275 H -2.380 -2.266 2.816 H 6.616 -0.693 -4.503 H 5.328 -1.856 -4.775 H 5.852 -4.521 -3.757 H 6.708 -4.336 -2.234 H 7.681 -2.274 -2.852 H 7.542 -3.008 -4.436 H 0.281 0.290 -3.851 H 1.866 -0.069 -3.167 H 1.149 -1.178 -4.360 H 4.208 2.542 0.919 H 4.668 0.977 0.255 H 4.958 1.332 1.954 H -0.720 -5.377 -0.096 H 0.070 -0.998 4.687 H -2.033 -0.562 -3.948 H -4.047 -4.578 -3.314 H -2.697 -5.289 -2.390 H -2.372 -4.242 -3.807 H -3.971 -2.529 -0.287 H -4.949 -3.663 -1.275 H -3.575 -4.276 -0.297 H -1.616 2.721 3.307 H -3.378 1.686 1.067 H -1.955 4.933 3.100 H -3.598 4.296 3.159 H 2.665 2.689 -0.746 H -5.096 5.206 1.379 H -4.469 3.715 0.676 H -3.266 6.793 2.576 H -1.811 6.829 1.562 H -5.525 5.567 -0.910 H -4.103 4.697 -1.462 H -3.141 8.423 0.445 H -4.659 7.651 0.873 H -4.787 0.775 2.759 H -4.899 2.512 2.844 H -2.664 6.558 -1.185 H -4.158 7.382 -1.580 H 0.048 3.343 1.911 H 0.689 3.914 -1.264 H -3.425 2.529 4.906 H -4.787 1.433 5.124 H -3.186 0.784 4.739 H -1.676 3.146 -1.859 H -2.813 2.661 -0.600 H -1.687 1.486 -1.278 charges.txt