%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 +2 1 O 1.367 1.611 -0.570 O 3.060 0.009 -0.362 O 3.268 2.225 -3.154 O -0.589 0.711 2.665 O 5.836 -0.964 -2.505 O 0.024 -2.599 1.554 O -3.967 2.622 -0.569 O -0.251 -2.558 3.803 O -3.259 -5.412 0.364 O -4.783 -7.018 1.215 O -5.628 -7.314 -1.601 O -2.967 -8.635 -2.279 O -5.109 -9.641 -0.296 N 0.446 6.734 0.894 H 0.262 6.120 1.690 N 5.656 1.362 -0.492 H 5.058 0.942 0.228 C 0.471 3.500 0.637 C 1.532 2.366 0.654 C 0.873 4.565 -0.419 C 1.627 1.440 1.909 C 0.146 5.908 -0.350 C -1.027 3.086 0.600 C 2.338 8.261 0.050 C 0.134 9.287 0.795 C 1.894 7.173 1.053 C -0.524 7.922 1.047 C 1.157 9.178 -0.342 C 2.430 0.975 -1.209 C 4.902 1.187 -1.815 C 3.529 1.914 -1.795 C 0.600 0.287 1.987 C -1.598 2.185 -0.542 C 4.632 -0.279 -2.214 C 3.723 -0.999 -1.161 C 1.707 2.257 3.208 C 3.097 7.720 -1.170 C -0.959 10.326 0.515 C 1.196 -0.926 2.736 C -1.527 2.782 -1.953 C -3.056 1.924 -0.146 C 4.428 -1.957 -0.216 C 5.888 2.807 -0.126 C 6.995 0.659 -0.465 C 0.247 -2.104 2.790 C -3.357 0.890 0.904 C -0.815 -3.788 1.416 C -2.289 -3.333 1.238 C -4.340 -6.840 -1.200 C -3.376 -8.027 -1.062 C -4.459 -6.130 0.167 C -3.292 -4.484 1.453 C -3.251 -0.456 0.857 C -3.879 -8.993 0.029 C -0.200 -4.605 0.281 C -4.005 -8.232 1.369 C -2.528 -2.622 -0.069 C -2.898 -1.338 -0.269 C 1.173 -5.183 0.636 C -2.680 -7.994 2.095 C -3.045 -0.815 -1.682 C -6.455 -6.349 -2.249 C -3.940 -9.258 -3.123 H 0.590 3.968 1.623 H 2.500 2.883 0.626 H 0.683 4.189 -1.425 H 1.954 4.734 -0.370 H 2.594 0.947 1.781 H -0.935 5.771 -0.353 H 0.403 6.529 -1.207 H -1.223 2.582 1.548 H -1.631 4.002 0.619 H 3.047 8.871 0.622 H 0.664 9.591 1.706 H 1.953 7.545 2.077 H 2.515 6.281 0.993 H -0.938 7.858 2.054 H -1.330 7.748 0.333 H 0.658 8.800 -1.245 H 1.540 10.170 -0.601 H 1.958 0.456 -2.054 H 5.529 1.659 -2.573 H 3.586 2.830 -1.203 H 0.363 -0.033 0.968 H -1.059 1.234 -0.521 H 4.052 -0.163 -3.138 H 2.949 -1.554 -1.708 H 0.744 2.699 3.472 H 2.446 3.060 3.119 H 2.018 1.622 4.042 H 3.964 7.127 -0.865 H 2.469 7.097 -1.815 H 3.460 8.553 -1.779 H -1.698 10.359 1.322 H -1.485 10.101 -0.419 H -0.517 11.322 0.424 H 1.441 -0.652 3.764 H 2.110 -1.246 2.226 H -2.136 2.198 -2.650 H -0.502 2.770 -2.324 H -1.905 3.808 -1.977 H 3.687 -2.433 0.431 H 5.164 -1.461 0.422 H 4.942 -2.735 -0.782 H 2.457 2.750 -3.205 H -1.358 0.359 2.193 H 5.635 -1.697 -3.103 H 6.542 2.829 0.744 H 6.370 3.302 -0.969 H 4.952 3.298 0.121 H 7.407 0.775 0.536 H 7.641 1.143 -1.198 H 6.870 -0.386 -0.722 H -3.781 1.324 1.808 H -0.752 -4.340 2.359 H -2.472 -2.658 2.080 H -3.953 -6.128 -1.940 H -2.445 -7.594 -0.683 H -5.302 -5.427 0.152 H -3.073 -5.000 2.395 H -4.299 -4.054 1.532 H -3.553 -0.969 1.767 H -3.141 -9.793 0.155 H -0.897 -5.411 0.034 H -0.121 -3.972 -0.610 H -4.640 -8.854 2.008 H -2.372 -3.235 -0.954 H -2.863 -7.456 3.029 H -2.218 -8.955 2.345 H -1.971 -7.414 1.501 H 1.583 -5.752 -0.204 H 1.108 -5.858 1.497 H 1.886 -4.391 0.883 H -4.007 -0.310 -1.821 H -2.977 -1.631 -2.405 H -2.261 -0.094 -1.937 H -5.703 -8.948 -0.634 H -5.963 -5.956 -3.148 H -7.373 -6.864 -2.536 H -6.711 -5.512 -1.588 H -4.604 -8.525 -3.593 H -4.544 -9.988 -2.580 H -3.366 -9.766 -3.903 charges.txt