%NProcShared=16 %Mem=16Gb #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 +5 1 O 1.169495 -1.007323 1.051330 O -0.963963 -0.061847 -0.807577 O 0.108540 -3.510867 -1.389855 O 3.323267 -0.568100 0.238538 O -3.198674 0.718507 -0.752382 O 1.756274 0.446826 3.407806 O 2.094732 2.791627 -0.662522 O 3.555247 -0.798469 -2.549895 N 0.059051 -4.514470 1.183557 N -2.605083 -3.393828 -0.842472 N 2.206722 2.932333 2.270193 N -0.165617 2.180877 -2.411146 N -5.023272 1.957585 2.214408 C 0.913389 -2.279809 0.468314 C -1.043787 -1.468886 -1.063719 C 0.337684 -2.147195 -0.955840 C -0.070976 -3.016595 1.404934 C -2.067319 -2.166828 -0.121350 C -1.510272 -2.485444 1.278922 C 2.523946 -0.766875 1.385462 C -1.980030 0.697039 -1.458644 C 2.590425 0.492543 2.267328 C 2.110573 1.681278 1.437658 C -1.510754 2.142886 -1.723653 C 2.843068 1.837451 0.105444 C 2.858742 0.483745 -0.623604 C -1.502432 3.019567 -0.474004 C -3.264871 1.508669 0.457308 C -2.886998 2.961531 0.180913 C 3.744110 0.429737 -1.862170 C -4.716676 1.295591 0.896997 H 0.586420 -3.696036 -2.210766 H 2.233111 0.023882 4.135356 H 2.696145 3.371397 -1.151680 H 3.869226 -1.499050 -1.959806 H -0.694752 -5.041910 1.634341 H 0.074294 -4.726694 0.175593 H 0.938083 -4.861804 1.580308 H -3.153212 -4.000972 -0.225431 H -3.225580 -3.122615 -1.611233 H -1.829534 -3.933109 -1.253763 H 1.726680 2.767016 3.163256 H 3.175814 3.191613 2.482754 H 1.767643 3.727364 1.795586 H 0.629173 2.234393 -1.742077 H -0.017512 1.380113 -3.032556 H -0.096313 3.019544 -2.995964 H -4.402655 1.638975 2.965448 H -4.957689 2.978991 2.170304 H -5.980963 1.738522 2.505502 H 1.843990 -2.850229 0.380207 H -1.366695 -1.613265 -2.102233 H 1.058487 -1.652023 -1.608421 H 0.252172 -2.855665 2.433059 H -2.931664 -1.516217 -0.004150 H -2.211369 -3.106740 1.845458 H -1.488817 -1.526613 1.804085 H 2.958670 -1.626337 1.904923 H -2.228247 0.216314 -2.410846 H 3.644901 0.620965 2.540192 H 1.044146 1.544304 1.246221 H -2.223952 2.547241 -2.444938 H 3.865686 2.194668 0.269086 H 1.828127 0.270303 -0.922867 H -0.743440 2.668230 0.230311 H -1.253826 4.050226 -0.740298 H -2.582501 1.085592 1.205742 H -2.860134 3.535034 1.112184 H -3.636007 3.419264 -0.474880 H 4.793590 0.578362 -1.572436 H 3.460892 1.228762 -2.551795 H -4.921848 0.233416 1.024984 H -5.408718 1.708384 0.162285 charges.dat