210 Absolute Energy (a.u.): -6426.786047 Ni 4.569382 1.823630 9.827010 Fe 4.289571 1.794961 7.231732 C 2.548541 1.232611 6.826143 N 1.467720 0.870168 6.576228 C 3.801842 3.531435 6.722025 N 3.467064 4.620644 6.475869 C 4.833685 1.305863 5.668296 O 5.193483 0.954447 4.640001 C 3.300017 5.581984 15.662981 C 3.342970 4.208896 15.006721 C 4.633821 3.443987 15.256393 C 5.851068 4.046686 14.617008 O 5.855476 4.994535 13.863582 O 6.962036 3.396954 14.967496 H 3.413043 5.500207 16.748869 H 2.513065 3.598005 15.375521 H 3.188896 4.311239 13.927404 H 4.836904 3.342035 16.328346 H 4.567739 2.419459 14.870920 H 4.101359 6.223607 15.289336 H 2.346045 6.080128 15.469091 H 7.703699 3.785826 14.485950 C 8.298013 -0.096044 11.695979 C 7.702404 -1.388862 12.206406 O 7.403966 -2.312314 11.464057 C 7.293779 0.664407 10.864093 S 5.772622 1.042483 11.797710 H 9.165821 -0.355649 11.079295 H 8.651930 0.525476 12.524786 H 7.021524 0.066716 9.992368 H 7.740427 1.592811 10.504894 N 7.494759 -1.448622 13.549338 C 6.872924 -2.584937 14.173036 C 5.351350 -2.621602 14.190607 O 4.778178 -3.593973 14.655264 H 7.213758 -2.673225 15.207016 H 7.185607 -3.489003 13.645572 H 7.704873 -0.636067 14.105010 N 4.721667 -1.540348 13.685719 C 3.290120 -1.535112 13.532688 C 2.801084 -2.052242 12.182543 O 1.844455 -2.794753 12.095455 H 2.908880 -0.518956 13.677405 H 2.851780 -2.182865 14.290846 H 5.263128 -0.787170 13.258166 N 3.483580 -1.558502 11.102924 C 3.308929 -2.139866 9.782263 C 3.210810 -1.084488 8.692721 S 4.699323 -0.023384 8.537889 H 2.329938 -0.460817 8.826762 H 3.109256 -1.573568 7.720763 H 2.376685 -2.707617 9.801107 H 4.131037 -2.832997 9.572786 H 4.391230 -1.131843 11.290783 C 9.067974 -3.362940 4.484961 C 7.865954 -3.221096 5.407268 C 7.109166 -1.898047 5.233676 C 7.962485 -0.701634 5.598814 O 8.679317 -0.131126 4.788585 N 7.926227 -0.348838 6.906196 H 7.161669 -4.039402 5.221489 H 8.182109 -3.319599 6.452039 H 6.807367 -1.773314 4.190609 H 6.202304 -1.914021 5.847191 H 8.406436 0.491521 7.187663 H 7.200781 -0.688123 7.518385 H 9.801157 -2.571085 4.656311 H 8.764101 -3.302970 3.434869 H 9.564672 -4.325463 4.637535 C -3.113992 -2.882957 11.559980 C -1.688999 -2.702900 11.056784 C -1.250885 -1.253135 10.932960 O -1.686040 -0.430705 11.777424 O -0.454018 -0.971102 9.995309 H -1.540879 -3.185200 10.087591 H -0.976309 -3.171702 11.746547 H -3.348362 -3.941126 11.706859 H -3.251495 -2.361526 12.509515 H -3.838671 -2.473967 10.849248 C 1.049813 -1.236984 2.830166 C -0.351847 -1.053292 3.377660 O -1.329215 -1.012567 2.644207 C 1.775764 0.095504 2.685912 H 1.623402 -1.906033 3.480639 H 1.926184 0.563356 3.662278 H 2.758560 -0.044071 2.228177 H 1.202261 0.783186 2.058852 H 0.941162 -1.722931 1.858728 N -0.451214 -0.916310 4.726662 C -1.716807 -0.588815 5.349757 C -2.076319 0.907805 5.275247 O -3.250673 1.252197 5.248733 C -1.776504 -1.093387 6.783241 H -0.970843 -0.683726 7.396091 H -2.729454 -0.807208 7.233529 H -1.697744 -2.183156 6.804273 H 0.387938 -0.822828 5.284295 H -2.495862 -1.069324 4.754381 N -1.033286 1.760593 5.254968 C -1.160019 3.191712 5.091122 C -0.371995 3.978783 6.124270 C -0.933899 3.795756 7.524744 C 0.078904 4.144592 8.605306 N -0.347352 3.729255 9.935168 C -0.402054 2.438794 10.308967 N 0.237290 1.492918 9.594227 N -0.997612 2.083939 11.434623 H -0.105178 1.386750 5.427225 H -2.226421 3.426349 5.147066 H 0.674808 3.654927 6.098931 H -0.373158 5.036620 5.841501 H -1.841405 4.394979 7.657916 H -1.237393 2.749583 7.645252 H 1.043695 3.677264 8.383374 H 0.270534 5.219411 8.639954 H -0.950155 4.362816 10.437149 H -0.061947 0.465358 9.793342 H 0.425023 1.685461 8.616267 H -1.236412 1.052861 11.606513 H -1.496593 2.786222 11.956310 H -0.822179 3.473145 4.085842 C 5.217050 1.723938 -0.356938 C 5.961176 0.699264 0.491159 C 7.409222 0.440572 0.064544 C 8.281618 1.686498 0.189954 C 8.008147 -0.709898 0.868862 H 5.655035 2.723225 -0.276474 H 5.956502 1.008824 1.545387 H 5.416794 -0.252865 0.456006 H 7.391133 0.143788 -0.994862 H 9.310861 1.475263 -0.116384 H 7.916614 2.511415 -0.428291 H 8.311499 2.029654 1.230871 H 9.020524 -0.946698 0.526118 H 8.072089 -0.454893 1.932845 H 7.401970 -1.617185 0.775539 H 5.232186 1.442535 -1.415518 H 4.169152 1.800608 -0.052131 C 6.816937 5.160032 2.391019 C 5.493411 5.897325 2.322835 O 5.421978 7.046350 1.905469 C 7.329038 4.992781 3.820692 H 7.406087 5.963439 4.318767 H 6.670222 4.355624 4.415834 H 8.320294 4.533089 3.820236 H 6.741004 4.182558 1.904327 H 7.516343 5.761930 1.808185 N 4.385356 5.254150 2.783893 C 3.079065 5.894003 2.638980 C 2.873566 7.177123 3.437337 O 2.103448 8.031597 3.021104 C 2.091773 4.803858 3.064686 C 2.818343 3.514702 2.704009 C 4.263893 3.822537 3.070486 H 2.925957 6.184846 1.594371 H 1.938609 4.851863 4.146932 H 1.126293 4.921206 2.570785 H 2.435162 2.648920 3.242038 H 2.735817 3.317449 1.630131 H 4.978797 3.238689 2.489376 H 4.439512 3.633171 4.131983 N 3.515276 7.255669 4.617809 C 3.362006 8.385990 5.503990 C 3.344872 7.986318 6.977888 O 2.314969 7.057948 7.258241 C 3.126348 9.210038 7.845141 H 4.093149 6.477544 4.901357 H 2.419467 8.873737 5.241702 H 4.317197 7.541496 7.238784 H 2.612252 6.196490 6.910054 H 3.180280 8.940470 8.902208 H 3.882292 9.974796 7.647742 H 2.138512 9.637914 7.647807 H 4.169172 9.113130 5.340157 C 3.297052 6.200935 10.943031 C 4.617688 6.913451 10.779965 O 5.273280 6.842828 9.746888 C 3.284387 4.864763 10.226897 S 4.597671 3.772917 10.879981 H 2.533083 6.842612 10.486473 H 3.039829 6.093303 12.000834 H 3.495911 4.994496 9.164784 H 2.322624 4.364587 10.334060 N 5.033026 7.659185 11.823438 C 6.142025 8.562071 11.659957 C 7.549034 7.964491 11.664345 O 8.461710 8.608086 11.175544 H 4.472663 7.702143 12.658725 H 6.099691 9.314844 12.450667 H 6.062835 9.082629 10.703320 N 7.706771 6.736262 12.209277 C 8.931958 5.994978 12.011059 C 8.930512 5.115054 10.752093 O 9.876369 4.373905 10.533355 H 6.919811 6.257702 12.634649 H 9.144201 5.358751 12.871153 H 9.756056 6.702044 11.898828 N 7.858071 5.249666 9.943188 C 7.838935 4.778018 8.579969 C 6.474754 4.293465 8.082538 S 6.133239 2.499478 8.320255 H 7.160965 5.945261 10.172619 H 8.597659 3.998164 8.485036 H 8.139298 5.598632 7.914982 H 6.440848 4.414768 6.998226 H 5.669089 4.906609 8.485058 O 2.801500 1.330805 10.739044 H 1.943175 1.397045 10.264438 H 3.932234 3.361582 11.974673 H 2.899344 0.392579 10.983408