84 A scf done: -2344.923764 Mn 1.368935 0.778546 -0.289234 P 2.751215 -0.872659 -0.863514 P -0.277072 1.924174 0.689206 N 1.329200 -0.265762 1.520526 N 2.851654 -1.744463 0.623671 N -0.254547 1.230882 2.271259 C 2.110353 -1.352208 1.702989 C 2.152742 -2.047964 2.918337 C 1.344845 -1.598009 3.953165 C 0.517508 -0.498007 3.777576 C 0.535048 0.145290 2.533537 C 2.179665 -2.201458 -2.041510 C 2.963854 -3.508707 -1.962583 C 2.094268 -1.694343 -3.480018 C 4.537404 -0.584903 -1.332115 C 4.641435 0.577129 -2.322482 C 5.415043 -0.335817 -0.107682 C -2.035583 1.634515 0.135488 C -3.137229 1.843359 1.171137 C -2.344360 2.361701 -1.172344 C -0.009730 3.727905 1.075456 C 0.312104 4.542996 -0.177320 C -1.076035 4.415280 1.924173 H 2.798356 -2.912488 3.026208 H 1.354533 -2.117106 4.908052 H -0.131804 -0.134063 4.566488 H 1.157806 -2.387290 -1.683790 H 2.491349 -4.255955 -2.611306 H 2.982568 -3.925551 -0.950451 H 3.998057 -3.392068 -2.304936 H 1.594243 -2.443959 -4.104279 H 3.088813 -1.527634 -3.907950 H 1.524676 -0.763133 -3.562442 H 4.885857 -1.498291 -1.830349 H 5.670859 0.656347 -2.691138 H 4.385486 1.527162 -1.842100 H 3.988420 0.453546 -3.191435 H 6.433813 -0.090813 -0.431012 H 5.475319 -1.211168 0.545245 H 5.047358 0.506664 0.488275 H -1.991143 0.560038 -0.084128 H -4.080437 1.452118 0.770269 H -3.297615 2.898161 1.407201 H -2.938574 1.305008 2.103523 H -3.278489 1.974500 -1.596040 H -1.559846 2.221893 -1.923632 H -2.477787 3.436692 -1.012542 H 0.911548 3.663015 1.672228 H 0.633095 5.549798 0.114607 H -0.559973 4.654150 -0.828873 H 1.119746 4.093601 -0.762087 H -0.695896 5.384595 2.268910 H -1.349079 3.839068 2.814317 H -1.985425 4.609263 1.347527 H -0.877754 1.531276 3.010148 H 3.449468 -2.551104 0.749656 O -3.079336 -1.340666 -2.199875 C -2.281931 -1.996735 -1.540665 C 2.616887 1.906338 0.239537 C 1.221718 1.482248 -1.880750 O 1.098753 1.930617 -2.958168 O 3.429671 2.691430 0.555290 C -2.472382 -2.422646 -0.150292 C -1.427480 -3.111509 0.478808 C -3.649918 -2.133265 0.554948 C -1.550417 -3.501010 1.808263 C -3.769603 -2.528054 1.880290 C -2.720295 -3.205794 2.507265 H -0.521632 -3.335719 -0.080613 H -4.465559 -1.619226 0.053979 H -0.739600 -4.031656 2.298773 H -4.680288 -2.311003 2.431498 H -2.819304 -3.508557 3.546335 H -1.323943 -2.307698 -1.996978 H 0.220009 -0.240607 -0.765559 H -4.911281 -1.058898 -1.990891 O -5.870740 -0.967780 -1.857009 C -6.193076 0.412603 -1.901494 H -5.640728 0.970536 -1.129094 H -5.915640 0.847347 -2.874721 C -7.680569 0.567378 -1.675131 H -7.968569 0.153846 -0.702294 H -8.247933 0.043280 -2.451976 H -7.965124 1.624426 -1.696743 84 TSAB scf done: -2344.910933 Mn 0.942152 0.672097 -0.424782 P 2.573848 -0.811177 -0.905249 P -0.651514 1.891124 0.589248 N 1.300915 0.022951 1.509804 N 3.005826 -1.303010 0.689544 N -0.464588 1.337544 2.211312 C 2.298010 -0.853813 1.770167 C 2.587754 -1.293082 3.067430 C 1.805013 -0.813515 4.107647 C 0.766580 0.072642 3.860105 C 0.544220 0.472188 2.537119 C 2.221866 -2.445331 -1.728850 C 3.331290 -3.486523 -1.602109 C 1.792842 -2.264990 -3.183747 C 4.189785 -0.277789 -1.678928 C 3.940611 0.664710 -2.858554 C 5.148825 0.341828 -0.665510 C -2.446309 1.587647 0.219612 C -3.415084 1.761122 1.386790 C -2.897240 2.363837 -1.017737 C -0.354196 3.724780 0.763771 C -0.242451 4.443063 -0.583137 C -1.291882 4.471530 1.708604 H 3.398803 -1.993777 3.232400 H 2.004477 -1.138012 5.125445 H 0.136543 0.457390 4.654432 H 1.360448 -2.808942 -1.156149 H 2.966582 -4.448470 -1.981258 H 3.642358 -3.648347 -0.564950 H 4.216734 -3.224162 -2.190384 H 1.420846 -3.217448 -3.578686 H 2.634629 -1.957936 -3.813859 H 0.994559 -1.524345 -3.296542 H 4.654341 -1.192228 -2.066605 H 4.881670 0.833656 -3.394954 H 3.572771 1.638072 -2.520509 H 3.219782 0.264460 -3.578166 H 6.063136 0.658945 -1.180930 H 5.436265 -0.367273 0.115549 H 4.721441 1.224960 -0.180837 H -2.439771 0.527308 -0.057322 H -4.415527 1.443079 1.069113 H -3.494395 2.799822 1.718599 H -3.138735 1.143847 2.247028 H -3.855395 1.962802 -1.368065 H -2.185642 2.277804 -1.845710 H -3.046523 3.425922 -0.800291 H 0.646130 3.715868 1.219313 H 0.243388 5.414774 -0.437295 H -1.226166 4.633914 -1.020430 H 0.348958 3.884913 -1.315698 H -0.896998 5.478583 1.889831 H -1.388383 3.981110 2.682764 H -2.291366 4.585608 1.278124 H -1.004609 1.711872 2.981590 H 3.761398 -1.949408 0.878823 O -2.228319 -1.184694 -1.598589 C -1.347054 -1.708672 -0.871362 C 2.068473 2.014806 -0.340849 C 0.453804 1.006046 -2.075440 O 0.097956 1.193481 -3.173646 O 2.782257 2.940907 -0.289627 C -1.642928 -2.163044 0.524321 C -0.663283 -2.834629 1.264980 C -2.912735 -1.977563 1.079844 C -0.938853 -3.290457 2.549471 C -3.190240 -2.438382 2.364665 C -2.203424 -3.088038 3.104655 H 0.320720 -2.993770 0.830512 H -3.688690 -1.501063 0.488028 H -0.169552 -3.805887 3.118223 H -4.181677 -2.296761 2.786922 H -2.421253 -3.445023 4.107745 H -0.523854 -2.262074 -1.347624 H -0.237570 -0.555736 -0.491641 H -3.941209 -1.583999 -1.682726 O -4.893736 -1.780820 -1.790209 C -5.512171 -0.627453 -2.329666 H -5.514374 0.197205 -1.598280 H -4.967339 -0.267377 -3.216278 C -6.935837 -0.970678 -2.709859 H -7.495407 -1.320788 -1.835495 H -6.953294 -1.762077 -3.466951 H -7.449717 -0.093463 -3.115907 84 B scf done: -2344.918715 Mn 0.970877 0.481729 -0.556089 P 2.402246 -1.287172 -0.624078 P -0.427596 2.152282 0.090802 N 1.247642 0.284159 1.472887 N 2.805220 -1.374228 1.046347 N -0.349782 1.927264 1.796619 C 2.142228 -0.608234 1.964612 C 2.373372 -0.754455 3.336061 C 1.647356 0.043196 4.208417 C 0.720477 0.956185 3.727826 C 0.548377 1.052422 2.343114 C 1.804721 -3.011721 -0.986002 C 2.751442 -4.120315 -0.532668 C 1.414983 -3.170282 -2.454535 C 4.042692 -1.182109 -1.507124 C 3.874487 -0.538589 -2.885448 C 5.113482 -0.471536 -0.682214 C -2.234529 2.043604 -0.301969 C -3.183736 2.573838 0.769590 C -2.539849 2.634845 -1.678971 C 0.182806 3.900939 -0.111029 C 0.419567 4.294724 -1.571011 C -0.631683 4.964752 0.620843 H 3.098055 -1.480616 3.687049 H 1.804683 -0.050116 5.279562 H 0.138926 1.588758 4.389184 H 0.894753 -3.079551 -0.377948 H 2.263466 -5.089980 -0.685746 H 3.001989 -4.051529 0.530734 H 3.683194 -4.134144 -1.107565 H 0.912660 -4.133800 -2.596866 H 2.294669 -3.160514 -3.107142 H 0.729804 -2.385700 -2.792285 H 4.364012 -2.219999 -1.655158 H 4.803861 -0.655185 -3.454352 H 3.667083 0.532733 -2.806555 H 3.070382 -0.995688 -3.469716 H 6.034121 -0.404227 -1.273815 H 5.350768 -1.010869 0.238942 H 4.819475 0.547412 -0.413171 H -2.384747 0.956961 -0.395915 H -4.214234 2.346461 0.470683 H -3.112532 3.657437 0.900222 H -3.019270 2.097350 1.740715 H -3.542906 2.318708 -1.988400 H -1.839016 2.289277 -2.446498 H -2.529470 3.729223 -1.669711 H 1.163503 3.827355 0.380023 H 1.055783 5.186545 -1.605165 H -0.516534 4.543402 -2.077939 H 0.918057 3.511844 -2.150378 H -0.083441 5.914217 0.602254 H -0.809208 4.714331 1.671592 H -1.598184 5.133898 0.137055 H -0.835635 2.535008 2.445341 H 3.463323 -2.050924 1.412266 O -2.350374 -0.962264 -1.231635 C -1.440042 -1.398475 -0.368945 C 2.273460 1.620461 -0.776940 C 0.561237 0.523408 -2.276479 O 0.280288 0.555080 -3.405395 O 3.123489 2.408290 -0.902964 C -1.883792 -1.592441 1.076233 C -1.020375 -2.159973 2.020422 C -3.169599 -1.225708 1.476834 C -1.425590 -2.338107 3.340032 C -3.581510 -1.408099 2.797459 C -2.709641 -1.957570 3.734713 H -0.022390 -2.469047 1.715638 H -3.851928 -0.824550 0.733388 H -0.741377 -2.777665 4.061811 H -4.588620 -1.123600 3.093178 H -3.029256 -2.098636 4.764040 H -0.895918 -2.310784 -0.684124 H -0.532134 -0.629300 -0.263722 H -3.712633 -1.770294 -1.345985 O -4.623367 -2.176514 -1.465898 C -5.286569 -1.415808 -2.449201 H -5.307356 -0.345532 -2.180404 H -4.768579 -1.480454 -3.422362 C -6.705061 -1.923187 -2.603577 H -7.252464 -1.833695 -1.658560 H -6.706617 -2.978407 -2.898730 H -7.243928 -1.353691 -3.368194 84 TSBC scf done: -2344.917222 Mn 1.065609 0.544049 -0.490989 P 2.457248 -1.258338 -0.599692 P -0.307246 2.229455 0.198362 N 1.427918 0.361467 1.527339 N 2.883114 -1.379191 1.061680 N -0.047074 2.109193 1.895373 C 2.298818 -0.568571 1.994455 C 2.585915 -0.703423 3.356049 C 1.951037 0.152501 4.244334 C 1.058962 1.112058 3.789588 C 0.820778 1.189837 2.413677 C 1.746757 -2.938428 -0.959223 C 2.625795 -4.100521 -0.504440 C 1.346222 -3.081246 -2.426354 C 4.080582 -1.208531 -1.510655 C 3.899456 -0.582523 -2.895641 C 5.171517 -0.497302 -0.713209 C -2.143573 2.043338 0.006927 C -2.985716 2.577297 1.162880 C -2.622623 2.569466 -1.346227 C 0.220662 3.975859 -0.164356 C 0.311580 4.277969 -1.661498 C -0.565882 5.055964 0.573915 H 3.285147 -1.462771 3.687720 H 2.155268 0.070239 5.308432 H 0.550707 1.791683 4.464450 H 0.833657 -2.940728 -0.350892 H 2.088946 -5.041417 -0.672424 H 2.865932 -4.052441 0.562422 H 3.562585 -4.155706 -1.069122 H 0.768451 -4.003264 -2.555926 H 2.224824 -3.151691 -3.076462 H 0.726569 -2.249506 -2.775810 H 4.379445 -2.255785 -1.642491 H 4.820952 -0.713847 -3.473884 H 3.701529 0.491591 -2.827212 H 3.085216 -1.040168 -3.464830 H 6.084919 -0.451372 -1.317686 H 5.413870 -1.022211 0.214828 H 4.891620 0.529944 -0.459715 H -2.266091 0.953057 -0.028687 H -4.035452 2.316863 0.982690 H -2.929340 3.665495 1.259050 H -2.700837 2.130461 2.120194 H -3.639279 2.203721 -1.529705 H -1.995908 2.222608 -2.174755 H -2.653289 3.663094 -1.371084 H 1.242848 3.965176 0.238922 H 0.874306 5.207409 -1.804109 H -0.676826 4.421163 -2.105883 H 0.823750 3.491464 -2.223798 H -0.069959 6.023075 0.429008 H -0.617156 4.876491 1.652564 H -1.585089 5.147595 0.187411 H -0.492779 2.732320 2.557960 H 3.525624 -2.080501 1.408854 O -2.546862 -0.936103 -1.302545 C -1.652386 -1.470850 -0.450895 C 2.352745 1.673933 -0.787607 C 0.596563 0.579507 -2.200052 O 0.292186 0.614704 -3.321712 O 3.201364 2.453591 -0.961614 C -2.105922 -1.628382 0.998114 C -1.233212 -2.115013 1.979236 C -3.409736 -1.296894 1.368986 C -1.648512 -2.251138 3.300718 C -3.832718 -1.437087 2.691972 C -2.953163 -1.908613 3.663459 H -0.216700 -2.390621 1.702059 H -4.090169 -0.946380 0.598105 H -0.955311 -2.625838 4.050349 H -4.853523 -1.177591 2.963310 H -3.279771 -2.014549 4.694841 H -1.245973 -2.457231 -0.773410 H -0.698271 -0.833193 -0.391459 H -3.768248 -1.810624 -1.546887 O -4.637628 -2.312583 -1.731029 C -5.301938 -1.618702 -2.757871 H -5.364763 -0.538480 -2.536289 H -4.762043 -1.702552 -3.719040 C -6.701045 -2.175687 -2.925570 H -7.274957 -2.062155 -1.999067 H -6.664486 -3.242820 -3.172554 H -7.237991 -1.658256 -3.727958 84 C scf done: -2344.918427 Mn 1.277657 0.391858 -0.493489 P 2.304929 -1.631559 -0.478043 P 0.117011 2.273021 0.062063 N 1.395459 0.171160 1.541176 N 2.626661 -1.763018 1.207144 N 0.161138 2.117820 1.775412 C 2.071938 -0.873502 2.085013 C 2.197962 -1.039792 3.467186 C 1.605046 -0.097193 4.294746 C 0.909136 0.977460 3.761971 C 0.826688 1.083288 2.370052 C 1.273171 -3.139867 -0.821296 C 1.900370 -4.448676 -0.349596 C 0.846507 -3.210752 -2.286191 C 3.944909 -1.931895 -1.305328 C 3.954396 -1.312261 -2.704368 C 5.118082 -1.427979 -0.468078 C -1.691115 2.329568 -0.344864 C -2.581154 2.993491 0.703492 C -1.932951 2.898023 -1.743533 C 0.930241 3.919962 -0.218082 C 1.239109 4.191478 -1.691767 C 0.223260 5.108147 0.428612 H 2.743130 -1.890031 3.861293 H 1.685727 -0.203036 5.373191 H 0.436575 1.725401 4.388795 H 0.379291 -2.947416 -0.214546 H 1.178060 -5.261642 -0.487524 H 2.163865 -4.428543 0.712797 H 2.796342 -4.710060 -0.922455 H 0.131932 -4.031216 -2.416858 H 1.697835 -3.411465 -2.945577 H 0.359267 -2.289678 -2.622199 H 4.035437 -3.020348 -1.406392 H 4.862946 -1.624323 -3.231749 H 3.958761 -0.218747 -2.653758 H 3.098359 -1.619875 -3.312349 H 6.049742 -1.600626 -1.019026 H 5.196406 -1.948539 0.490136 H 5.047059 -0.354081 -0.268261 H -1.958285 1.262215 -0.398562 H -3.628154 2.880919 0.397331 H -2.383522 4.064298 0.809609 H -2.479126 2.523012 1.686165 H -2.963634 2.675305 -2.042750 H -1.272353 2.454623 -2.496222 H -1.807742 3.984992 -1.771978 H 1.885606 3.763840 0.303571 H 1.950416 5.022276 -1.760484 H 0.342636 4.481398 -2.246524 H 1.685592 3.330821 -2.198403 H 0.866056 5.993201 0.354557 H 0.013130 4.946812 1.490678 H -0.717037 5.341846 -0.079830 H -0.254300 2.803988 2.393745 H 3.094631 -2.565334 1.611121 O -2.540128 -0.625788 -1.283098 C -1.949183 -1.343495 -0.285002 C 2.761912 1.275176 -0.672543 C 0.975884 0.476785 -2.241180 O 0.784718 0.542128 -3.385700 O 3.746930 1.892508 -0.756328 C -2.685100 -1.363814 1.052426 C -2.134215 -2.018970 2.161636 C -3.924573 -0.739887 1.197202 C -2.802659 -2.045509 3.382090 C -4.601188 -0.766388 2.418115 C -4.042700 -1.416653 3.515831 H -1.172820 -2.522472 2.063896 H -4.355714 -0.246422 0.331191 H -2.358880 -2.559413 4.231747 H -5.568949 -0.278370 2.510790 H -4.567760 -1.438708 4.467424 H -1.773502 -2.411434 -0.554420 H -0.918764 -0.963253 -0.052596 H -3.753487 -1.324771 -1.758484 O -4.636452 -1.766074 -2.067618 C -5.332163 -0.817188 -2.834874 H -5.109113 0.208826 -2.494096 H -5.029788 -0.854067 -3.898885 C -6.826707 -1.059980 -2.741998 H -7.169426 -0.964168 -1.705468 H -7.074962 -2.070440 -3.086772 H -7.384769 -0.345067 -3.357103 84 D scf done: -2344.955780 Mn 0.981579 -0.000820 -1.147915 P 1.964079 -2.039866 -1.361720 P 0.215175 2.001381 -0.368323 N 1.846116 -0.078952 0.750810 N 2.655167 -2.175268 0.212174 N 1.013929 2.034075 1.161933 C 2.555873 -1.163272 1.125391 C 3.173118 -1.254674 2.379303 C 3.050338 -0.174907 3.241228 C 2.337587 0.955140 2.867688 C 1.741496 0.965449 1.601313 C 0.889355 -3.539449 -1.474369 C 1.514987 -4.823941 -0.944475 C 0.350043 -3.726117 -2.895485 C 3.383235 -2.403861 -2.520821 C 3.104758 -1.818203 -3.906456 C 4.725471 -1.918275 -1.978431 C -1.566760 2.203738 0.093842 C -1.901121 3.274163 1.129965 C -2.459746 2.321403 -1.140942 C 0.883607 3.546441 -1.170857 C 0.483480 3.661444 -2.640968 C 0.629839 4.856474 -0.428771 H 3.730285 -2.146486 2.645501 H 3.521059 -0.212583 4.219846 H 2.228938 1.810806 3.524293 H 0.065589 -3.231868 -0.822420 H 0.775515 -5.631726 -0.993675 H 1.828640 -4.733539 0.100430 H 2.381488 -5.139627 -1.537143 H -0.428070 -4.497298 -2.893385 H 1.135351 -4.058074 -3.583370 H -0.090898 -2.808424 -3.299308 H 3.420420 -3.497340 -2.608666 H 3.874043 -2.157881 -4.610150 H 3.135687 -0.724213 -3.889247 H 2.134657 -2.121454 -4.311887 H 5.508678 -2.118182 -2.719214 H 5.005258 -2.428074 -1.052578 H 4.720369 -0.840181 -1.786979 H -1.721982 1.226078 0.575415 H -2.930385 3.119541 1.477143 H -1.846241 4.287943 0.726637 H -1.258026 3.220001 2.014771 H -3.499302 2.097268 -0.874772 H -2.167799 1.632343 -1.940206 H -2.439356 3.337235 -1.550478 H 1.962708 3.347817 -1.131707 H 1.038574 4.484558 -3.105862 H -0.582393 3.882201 -2.753758 H 0.701993 2.752509 -3.209457 H 1.278521 5.636704 -0.845077 H 0.850642 4.789305 0.641469 H -0.402771 5.195687 -0.546277 H 0.912864 2.806139 1.808702 H 3.196287 -2.982292 0.495509 O -0.584907 -1.102078 -0.242898 C -1.807252 -1.337131 -0.860239 C 2.397715 0.807622 -1.776965 C 0.249714 0.042123 -2.746337 O -0.207713 0.099479 -3.820917 O 3.342834 1.350201 -2.201883 C -2.530743 -2.597365 -0.411187 C -3.749590 -2.931402 -1.015668 C -2.044614 -3.433455 0.597035 C -4.464174 -4.057717 -0.619875 C -2.755178 -4.567364 0.995036 C -3.969032 -4.883440 0.391487 H -4.145252 -2.293144 -1.804903 H -1.098342 -3.195935 1.072833 H -5.408637 -4.293339 -1.103919 H -2.357246 -5.203136 1.782811 H -4.523103 -5.766381 0.700600 H -2.509935 -0.496572 -0.683544 H -1.718460 -1.403233 -1.959172 H -0.988930 -0.739729 1.273431 O -1.166077 -0.324468 2.172095 C -2.089894 -1.069992 2.929303 H -3.095265 -1.038744 2.476414 H -1.794811 -2.128269 2.981922 C -2.150746 -0.492729 4.328190 H -2.470245 0.554912 4.301193 H -1.168016 -0.535823 4.811516 H -2.861233 -1.051628 4.946282 84 TSDE scf done: -2344.932226 Mn 0.912164 -0.054163 -1.179832 P 1.973723 -2.043080 -1.478830 P 0.125527 1.876261 -0.224053 N 1.830951 -0.172939 0.678205 N 2.982795 -2.029486 -0.080671 N 0.439306 1.579916 1.446790 C 2.755163 -1.126986 0.923703 C 3.433913 -1.208005 2.146902 C 3.123153 -0.279395 3.126850 C 2.153904 0.690612 2.895244 C 1.506995 0.715052 1.658000 C 1.032916 -3.641131 -1.326337 C 1.879706 -4.825172 -0.867257 C 0.286055 -3.960458 -2.621840 C 3.166068 -2.362771 -2.880312 C 2.618740 -1.797737 -4.192324 C 4.573057 -1.838026 -2.600387 C -1.697290 2.236512 -0.195095 C -2.141315 3.311493 0.796712 C -2.281789 2.489744 -1.583361 C 1.103455 3.423066 -0.575885 C 0.920605 3.915434 -2.011762 C 0.956607 4.558496 0.432715 H 4.171350 -1.987597 2.305199 H 3.636811 -0.315664 4.083988 H 1.881260 1.421591 3.647545 H 0.294016 -3.416077 -0.547915 H 1.243669 -5.714017 -0.779421 H 2.335037 -4.654760 0.113285 H 2.677203 -5.064913 -1.579593 H -0.405953 -4.792451 -2.449758 H 0.974315 -4.269147 -3.416406 H -0.300404 -3.112353 -2.990496 H 3.223578 -3.454472 -2.975246 H 3.243713 -2.138018 -5.026046 H 2.636577 -0.703379 -4.190393 H 1.593414 -2.119091 -4.396657 H 5.204430 -2.023180 -3.477474 H 5.039659 -2.336560 -1.746473 H 4.578573 -0.760344 -2.410109 H -2.085128 1.274202 0.160881 H -3.226910 3.247842 0.938225 H -1.922429 4.316392 0.424452 H -1.668867 3.200208 1.776703 H -3.376339 2.494041 -1.519769 H -1.997027 1.720650 -2.306430 H -1.976408 3.461538 -1.982467 H 2.127971 3.035529 -0.480092 H 1.737549 4.595136 -2.280064 H -0.015083 4.472833 -2.120617 H 0.913176 3.100819 -2.743472 H 1.778741 5.272290 0.300423 H 0.993325 4.192596 1.462879 H 0.022399 5.108968 0.293163 H -0.456875 0.944218 1.860091 H 3.620072 -2.787554 0.130495 O -0.709445 -1.083163 -0.144781 C -1.894853 -1.522095 -0.778248 C 2.254448 0.796527 -1.894252 C 0.069167 0.016364 -2.726267 O -0.455318 0.079018 -3.767727 O 3.143423 1.390140 -2.366917 C -2.421462 -2.833768 -0.238901 C -3.290743 -3.596383 -1.027280 C -2.088308 -3.298900 1.036310 C -3.818704 -4.793864 -0.551780 C -2.612836 -4.501104 1.511325 C -3.479108 -5.252421 0.720922 H -3.553125 -3.249395 -2.025157 H -1.418880 -2.715326 1.662305 H -4.489862 -5.374634 -1.179531 H -2.341757 -4.849540 2.504885 H -3.885559 -6.189744 1.091548 H -2.682076 -0.756472 -0.681066 H -1.702775 -1.631227 -1.849466 H -0.978815 -0.691024 0.802305 O -1.227928 -0.140016 2.092861 C -2.519867 0.010154 2.611779 H -3.081788 0.807046 2.090559 H -3.099067 -0.916282 2.455928 C -2.489093 0.324568 4.099479 H -1.952207 1.261667 4.288615 H -1.978512 -0.473436 4.650986 H -3.501953 0.427059 4.506808 84 E scf done: -2344.946009 Mn 1.028215 -0.098754 -1.198642 P 2.146725 -2.052432 -1.495553 P 0.148107 1.801990 -0.254609 N 1.872188 -0.205271 0.681700 N 2.939092 -2.155099 0.023366 N 0.650984 1.714471 1.359299 C 2.721255 -1.210120 0.998963 C 3.345065 -1.310901 2.242947 C 3.061853 -0.321125 3.185025 C 2.187506 0.704418 2.892578 C 1.565903 0.762759 1.616706 C 1.226838 -3.667788 -1.609948 C 2.022242 -4.867700 -1.101258 C 0.705303 -3.907749 -3.026835 C 3.517187 -2.249820 -2.752114 C 3.123968 -1.623520 -4.092204 C 4.850882 -1.695449 -2.256895 C -1.705508 1.976423 -0.130512 C -2.201549 2.905048 0.976928 C -2.375288 2.294575 -1.466505 C 0.872801 3.413499 -0.864163 C 0.658681 3.670433 -2.356076 C 0.525509 4.648351 -0.036554 H 4.018058 -2.135027 2.452447 H 3.535383 -0.364298 4.163368 H 1.948279 1.476282 3.615882 H 0.369393 -3.515298 -0.944303 H 1.414851 -5.775511 -1.196396 H 2.292164 -4.766247 -0.045699 H 2.940430 -5.029403 -1.677441 H 0.012692 -4.757139 -3.023741 H 1.519243 -4.151587 -3.718370 H 0.166222 -3.043171 -3.428834 H 3.632852 -3.331342 -2.900688 H 3.871316 -1.886380 -4.849983 H 3.089986 -0.531512 -4.027436 H 2.151741 -1.968632 -4.455664 H 5.604473 -1.811003 -3.044928 H 5.213017 -2.221795 -1.369570 H 4.786101 -0.629479 -2.016858 H -1.996860 0.957514 0.153159 H -3.272742 2.737985 1.144226 H -2.074553 3.958534 0.712967 H -1.679982 2.727781 1.921802 H -3.453478 2.107008 -1.395034 H -1.988437 1.685729 -2.290265 H -2.248510 3.347797 -1.736019 H 1.941995 3.208871 -0.711038 H 1.356537 4.441764 -2.703534 H -0.352719 4.034361 -2.559750 H 0.820732 2.778266 -2.968077 H 1.208612 5.467822 -0.292897 H 0.619518 4.460416 1.037210 H -0.490598 4.999454 -0.240783 H -0.699318 0.502642 2.153545 H 3.567777 -2.912319 0.259286 O -0.544485 -1.289305 -0.257126 C -1.720865 -1.656560 -0.965504 C 2.356931 0.827513 -1.829283 C 0.217558 -0.018522 -2.760405 O -0.293122 0.057259 -3.809775 O 3.249598 1.469535 -2.229100 C -2.593831 -2.628586 -0.211807 C -3.956133 -2.699388 -0.520236 C -2.074741 -3.492466 0.756792 C -4.781576 -3.621693 0.117003 C -2.902933 -4.410743 1.401413 C -4.257264 -4.480746 1.082233 H -4.372623 -2.024192 -1.265227 H -1.020275 -3.442136 1.013915 H -5.838365 -3.663399 -0.133861 H -2.485887 -5.073831 2.155103 H -4.901683 -5.196895 1.585050 H -2.306356 -0.768416 -1.237233 H -1.384283 -2.116200 -1.901181 H -0.797714 -0.968506 0.646747 O -1.073175 -0.401400 2.242126 C -2.364176 -0.338799 2.841672 H -3.043354 0.265408 2.224475 H -2.747297 -1.364063 2.842847 C -2.303221 0.204473 4.253786 H -1.928798 1.234307 4.265081 H -1.644730 -0.408409 4.878339 H -3.301511 0.204698 4.704774 84 TSEF scf done: -2344.934426 Mn 1.438551 0.093581 -1.377146 P 2.451850 -1.885583 -1.748623 P 0.354700 1.814533 -0.324408 N 1.942073 -0.312926 0.556785 N 3.162532 -2.134322 -0.206486 N 0.617483 1.509075 1.319946 C 2.758814 -1.357509 0.855285 C 3.173594 -1.648061 2.151980 C 2.716509 -0.816697 3.176799 C 1.879358 0.243418 2.906879 C 1.474729 0.506439 1.570561 C 1.325124 -3.356147 -1.949006 C 2.005006 -4.702137 -1.712726 C 0.585660 -3.331902 -3.286447 C 3.846206 -2.130154 -2.955439 C 3.528755 -1.433050 -4.279874 C 5.184418 -1.654636 -2.394417 C -1.507135 1.873169 -0.467920 C -2.170334 3.034775 0.269787 C -2.021938 1.760214 -1.901847 C 1.065178 3.514743 -0.617521 C 0.720506 4.056744 -2.002650 C 0.809803 4.544557 0.480915 H 3.823354 -2.495593 2.339713 H 3.024727 -1.013842 4.201078 H 1.511645 0.895897 3.690955 H 0.590569 -3.190558 -1.148708 H 1.251678 -5.498096 -1.741432 H 2.498742 -4.757749 -0.737299 H 2.746619 -4.926849 -2.486986 H -0.184941 -4.111207 -3.291024 H 1.261573 -3.537060 -4.123768 H 0.090910 -2.373062 -3.472791 H 3.908644 -3.210833 -3.134115 H 4.292042 -1.695582 -5.021152 H 3.537448 -0.344219 -4.163285 H 2.557088 -1.722017 -4.690352 H 5.962104 -1.795686 -3.154096 H 5.483590 -2.211282 -1.502426 H 5.160399 -0.590070 -2.139564 H -1.779415 0.944724 0.049503 H -3.250333 2.856482 0.338871 H -2.032608 3.979112 -0.266486 H -1.786651 3.158762 1.286832 H -3.118926 1.748136 -1.893515 H -1.687790 0.838109 -2.384632 H -1.710749 2.603666 -2.526201 H 2.141416 3.294848 -0.602091 H 1.327164 4.944605 -2.217275 H -0.330623 4.356910 -2.064405 H 0.911637 3.326799 -2.796794 H 1.487712 5.395478 0.341251 H 0.995930 4.125890 1.474277 H -0.211320 4.932992 0.456792 H -0.826478 0.581135 2.097940 H 3.700330 -2.961740 0.019959 O -1.163802 -1.635916 0.041197 C -2.429164 -2.014752 -0.448370 C 2.830023 1.045045 -1.755697 C 0.846626 0.376602 -3.015990 O 0.498163 0.589348 -4.109572 O 3.764391 1.709196 -1.985893 C -3.097572 -3.115358 0.345873 C -4.405152 -3.498256 0.025499 C -2.440403 -3.769725 1.388567 C -5.039486 -4.516701 0.729784 C -3.076904 -4.788666 2.098593 C -4.376196 -5.166795 1.771708 H -4.929557 -2.992212 -0.783287 H -1.426284 -3.476744 1.645394 H -6.055353 -4.802644 0.468650 H -2.552459 -5.287528 2.909917 H -4.871718 -5.960518 2.324595 H -3.107165 -1.149132 -0.502292 H -2.280845 -2.356370 -1.480751 H -1.290864 -1.151650 0.889884 O -1.374297 -0.198557 2.356502 C -2.629396 0.241075 2.860007 H -3.167286 0.824888 2.099642 H -3.217576 -0.663525 3.049207 C -2.477076 1.046704 4.134362 H -1.889342 1.954467 3.956481 H -1.972661 0.458804 4.908574 H -3.457756 1.349963 4.517060 84 F scf done: -2344.934990 Mn 1.658893 0.178197 -1.470554 P 2.625980 -1.806666 -1.903573 P 0.437976 1.770398 -0.379002 N 1.899356 -0.462216 0.460503 N 3.224026 -2.192471 -0.340039 N 0.516128 1.304668 1.247172 C 2.672417 -1.544931 0.744408 C 2.908949 -1.988178 2.041531 C 2.322153 -1.268864 3.085577 C 1.536675 -0.166934 2.830868 C 1.312780 0.253094 1.491259 C 1.381318 -3.156916 -2.237234 C 1.998436 -4.536573 -2.445468 C 0.398739 -2.777576 -3.345076 C 4.101929 -2.138011 -2.967891 C 3.762054 -1.999770 -4.450693 C 5.272030 -1.234830 -2.586279 C -1.392051 1.812272 -0.747914 C -2.164900 2.927775 -0.047543 C -1.708690 1.775916 -2.242073 C 1.136408 3.499203 -0.402510 C 0.970731 4.179328 -1.759522 C 0.714665 4.404852 0.752690 H 3.526391 -2.862399 2.215581 H 2.489229 -1.586239 4.112405 H 1.072468 0.399417 3.630247 H 0.822035 -3.168347 -1.290844 H 1.206950 -5.294939 -2.460092 H 2.692677 -4.803888 -1.641210 H 2.535859 -4.602014 -3.397271 H -0.352862 -3.567845 -3.457355 H 0.890079 -2.652095 -4.315176 H -0.128029 -1.846779 -3.111533 H 4.380577 -3.180081 -2.759867 H 4.669640 -2.148072 -5.046703 H 3.374430 -1.000808 -4.680579 H 3.027121 -2.737273 -4.783748 H 6.174375 -1.573369 -3.107884 H 5.478450 -1.254763 -1.511855 H 5.087149 -0.198555 -2.884039 H -1.709378 0.854068 -0.316463 H -3.241604 2.738000 -0.135161 H -1.968456 3.899747 -0.511153 H -1.925281 3.000746 1.017156 H -2.796265 1.764962 -2.384854 H -1.304330 0.880829 -2.722704 H -1.318543 2.651778 -2.770196 H 2.205919 3.288822 -0.264529 H 1.568030 5.098336 -1.790778 H -0.071299 4.460734 -1.944548 H 1.303177 3.541903 -2.586008 H 1.396763 5.262100 0.807639 H 0.761799 3.877864 1.710271 H -0.296261 4.799895 0.625189 H -1.016757 0.646272 1.998267 H 3.671667 -3.082267 -0.151909 O -1.414954 -1.728107 0.169536 C -2.638526 -2.304324 -0.222423 C 3.094917 1.136483 -1.509051 C 1.328020 0.653561 -3.136615 O 1.163714 0.983463 -4.244317 O 4.049406 1.811133 -1.496116 C -3.205684 -3.295654 0.770373 C -4.463911 -3.863436 0.539059 C -2.500003 -3.666490 1.915617 C -5.002623 -4.783772 1.432758 C -3.041020 -4.585835 2.815243 C -4.291937 -5.148496 2.577403 H -5.025807 -3.579547 -0.349149 H -1.524278 -3.227651 2.104358 H -5.981461 -5.215381 1.238893 H -2.480145 -4.861601 3.704934 H -4.713845 -5.864271 3.278021 H -3.394898 -1.530425 -0.426693 H -2.457560 -2.814443 -1.177255 H -1.578626 -1.139385 0.943513 O -1.654023 -0.054637 2.291233 C -2.871441 0.520523 2.741805 H -3.338860 1.117712 1.946392 H -3.545137 -0.317631 2.952979 C -2.676901 1.362655 3.986852 H -2.013357 2.212047 3.787892 H -2.236613 0.766500 4.793317 H -3.636354 1.758769 4.337354 84 Ff scf done: -2344.939653 Mn 0.407683 1.012387 -1.383115 P 0.629180 -1.216909 -1.025687 P -0.569318 3.032535 -1.499304 N -0.891685 0.760431 0.175618 N -0.184152 -1.482196 0.433842 N -1.533097 2.976182 -0.082050 C -0.925684 -0.448911 0.851956 C -1.761195 -0.580259 1.993465 C -2.527939 0.486496 2.405891 C -2.490831 1.705517 1.723960 C -1.648210 1.799344 0.620673 C -0.379616 -2.191700 -2.267252 C -0.244714 -3.704658 -2.114368 C -0.173643 -1.734348 -3.710419 C 2.226662 -2.123255 -0.802017 C 3.073319 -2.136606 -2.072267 C 3.013155 -1.552233 0.375486 C -1.797810 3.149529 -2.896307 C -3.045327 3.982990 -2.614260 C -1.129589 3.547127 -4.211839 C 0.387065 4.603768 -1.275060 C 1.546315 4.727388 -2.264154 C -0.453919 5.876810 -1.231525 H -1.781699 -1.534641 2.507029 H -3.173721 0.380492 3.274495 H -3.082764 2.559812 2.032938 H -1.401017 -1.912274 -1.971501 H -0.982550 -4.207739 -2.751220 H -0.420656 -4.030998 -1.084488 H 0.745635 -4.058218 -2.421809 H -0.833097 -2.303170 -4.377258 H 0.853809 -1.891107 -4.054220 H -0.411019 -0.672356 -3.834240 H 1.933278 -3.152638 -0.555637 H 4.015099 -2.664596 -1.881555 H 3.324973 -1.119830 -2.394991 H 2.575972 -2.644276 -2.903392 H 3.853092 -2.215181 0.613858 H 2.396018 -1.454560 1.273829 H 3.428716 -0.568098 0.136452 H -2.112694 2.098607 -2.983409 H -3.759952 3.848134 -3.434795 H -2.822175 5.051139 -2.544595 H -3.545299 3.673131 -1.691684 H -1.825079 3.373845 -5.040903 H -0.223646 2.966120 -4.415405 H -0.866252 4.609583 -4.221146 H 0.815553 4.438027 -0.275918 H 2.164789 5.588188 -1.985529 H 1.197051 4.891983 -3.287448 H 2.189530 3.842365 -2.260050 H 0.181627 6.718169 -0.931273 H -1.274364 5.815678 -0.509186 H -0.872580 6.115294 -2.213917 H -2.149464 3.731507 0.191850 H -0.368733 -2.909001 1.208797 O -2.297322 -5.550611 0.820818 C -3.445931 -5.243928 1.574797 C 1.733507 1.560858 -0.418849 C 1.415294 1.121017 -2.827547 O 2.108348 1.192552 -3.763765 O 2.598280 1.963848 0.256031 C -4.103523 -3.933645 1.199389 C -4.878113 -3.239146 2.133588 C -3.972308 -3.408413 -0.088761 C -5.514103 -2.048760 1.787395 C -4.605986 -2.216708 -0.437725 C -5.379121 -1.532067 0.499160 H -4.979801 -3.633126 3.143184 H -3.367845 -3.941790 -0.817410 H -6.110060 -1.519633 2.526879 H -4.499749 -1.823989 -1.446267 H -5.871974 -0.602074 0.228150 H -4.162007 -6.061181 1.411466 H -3.228806 -5.236454 2.654325 H -1.605689 -4.899154 1.091487 O -0.547888 -3.755533 1.741802 C 0.658250 -4.245323 2.298940 H 1.345713 -4.589306 1.510031 H 1.173959 -3.443173 2.847785 C 0.342830 -5.390601 3.236365 H -0.165894 -6.198761 2.699680 H -0.309964 -5.055502 4.049750 H 1.260478 -5.794618 3.676260 70 G scf done: -1999.706108 Mn -3.008533 -1.473154 -0.230416 P -5.266193 -1.179632 -0.245161 P -0.743676 -1.085996 -0.208810 N -2.999564 0.577325 -0.241178 N -5.322603 0.529550 -0.319930 N -0.626489 0.599391 -0.207741 C -4.165430 1.273036 -0.266570 C -4.221212 2.664100 -0.249119 C -3.008345 3.355085 -0.214220 C -1.808988 2.679077 -0.199134 C -1.791807 1.256922 -0.215236 C -6.213115 -1.692097 -1.758451 C -7.562613 -0.995965 -1.911109 C -6.350255 -3.211104 -1.842161 C -6.364265 -1.657608 1.191755 C -5.953682 -3.023782 1.743492 C -6.373327 -0.601459 2.293372 C 0.192065 -1.595898 -1.739731 C 1.610949 -1.038375 -1.817626 C 0.182779 -3.104664 -1.976903 C 0.324533 -1.675808 1.213780 C 0.300197 -0.710428 2.395678 C -0.059577 -3.088154 1.654503 C -2.988164 -1.696682 -1.944579 O -2.974620 -1.831413 -3.104835 C -2.986386 -3.226344 -0.019053 O -2.976098 -4.387994 0.083058 H -6.193117 1.046307 -0.310259 H -5.178815 3.172582 -0.265094 H -3.013458 4.442758 -0.199770 H -0.863250 3.207487 -0.175427 H -5.561909 -1.357205 -2.576253 H -8.019379 -1.300253 -2.859835 H -7.468488 0.094219 -1.930511 H -8.260620 -1.268174 -1.112130 H -6.768273 -3.487222 -2.816731 H -7.030419 -3.595701 -1.074555 H -5.387820 -3.723039 -1.735679 H -7.379506 -1.738674 0.783150 H -6.681260 -3.348593 2.496291 H -4.972436 -2.975613 2.227440 H -5.910722 -3.797384 0.971311 H -7.006381 -0.947553 3.118635 H -6.769199 0.357764 1.948569 H -5.371202 -0.427205 2.701088 H -0.400925 -1.119459 -2.532477 H 2.012237 -1.199742 -2.825433 H 2.285451 -1.544718 -1.118252 H 1.649294 0.033483 -1.607816 H 0.599573 -3.325164 -2.966873 H -0.823861 -3.532319 -1.938382 H 0.803054 -3.626856 -1.240470 H 1.349373 -1.700220 0.821512 H 0.918742 -1.113284 3.207023 H -0.711338 -0.575029 2.795588 H 0.694056 0.271423 2.123996 H 0.674152 -3.462553 2.378604 H -0.095234 -3.800456 0.825021 H -1.038973 -3.094332 2.145544 H -3.397565 -1.198261 2.248202 H -2.644424 -1.188701 2.250202 O 1.857887 1.645660 0.367325 C 1.987589 3.049255 0.283935 C 2.025023 3.555755 -1.147276 H 0.933610 1.375051 0.112089 H 2.925295 3.313852 0.790018 H 1.182741 3.556431 0.839661 H 1.088636 3.332463 -1.671137 H 2.844382 3.083182 -1.700480 H 2.176405 4.641111 -1.174045 70 TSGH scf done: -1999.706066 Mn -3.004577 -1.469874 -0.227686 P -5.261823 -1.178102 -0.230009 P -0.741780 -1.082510 -0.206939 N -2.996562 0.581482 -0.231570 N -5.320143 0.531764 -0.281817 N -0.623761 0.602826 -0.220896 C -4.162931 1.276170 -0.246957 C -4.219065 2.667382 -0.236420 C -3.006063 3.358712 -0.219316 C -1.806278 2.683130 -0.213341 C -1.788869 1.260960 -0.221095 C -6.207692 -1.671522 -1.751222 C -7.557777 -0.975018 -1.895848 C -6.343119 -3.189228 -1.858067 C -6.361401 -1.675319 1.198843 C -5.958680 -3.053729 1.725526 C -6.366166 -0.638229 2.318618 C 0.202225 -1.604070 -1.728872 C 1.629149 -1.064906 -1.790503 C 0.177248 -3.111736 -1.971897 C 0.316189 -1.656731 1.229235 C 0.269178 -0.684889 2.405104 C -0.059576 -3.070249 1.673328 C -2.986219 -1.668082 -1.945210 O -2.971581 -1.787383 -3.106936 C -2.978350 -3.227039 -0.049862 O -2.965182 -4.390628 0.026488 H -6.191152 1.047643 -0.271858 H -5.176910 3.175573 -0.244691 H -3.011319 4.446456 -0.211680 H -0.860615 3.212084 -0.203722 H -5.556042 -1.323935 -2.563394 H -8.011970 -1.265250 -2.850204 H -7.465217 0.115447 -1.898432 H -8.257262 -1.260538 -1.102839 H -6.755384 -3.451187 -2.838988 H -7.027704 -3.585430 -1.100352 H -5.381125 -3.702298 -1.753584 H -7.376910 -1.743852 0.788593 H -6.688032 -3.387685 2.472572 H -4.977031 -3.021949 2.210057 H -5.921118 -3.813345 0.939307 H -7.002174 -0.995118 3.136963 H -6.756931 0.328571 1.989421 H -5.363637 -0.475923 2.729954 H -0.377405 -1.117676 -2.525669 H 2.034846 -1.217605 -2.797895 H 2.291477 -1.591657 -1.094580 H 1.682533 0.003133 -1.564712 H 0.609088 -3.333475 -2.955140 H -0.835191 -3.526560 -1.954186 H 0.777104 -3.645445 -1.226898 H 1.345566 -1.672568 0.848764 H 0.881403 -1.077291 3.226260 H -0.748140 -0.556045 2.792590 H 0.657550 0.298855 2.132117 H 0.669615 -3.433953 2.407373 H -0.079451 -3.787091 0.847229 H -1.044265 -3.083158 2.153556 H -3.420272 -1.291390 2.199738 H -2.679375 -1.157070 2.244366 O 1.856546 1.653426 0.359935 C 1.988100 3.055273 0.253372 C 2.022695 3.538994 -1.185812 H 0.933918 1.379647 0.101797 H 2.927279 3.326832 0.752916 H 1.185171 3.572312 0.802770 H 1.085905 3.305814 -1.704605 H 2.841920 3.059225 -1.733006 H 2.172027 4.624021 -1.230085 70 H scf done: -1999.722891 Mn -3.014513 -1.417058 -0.212264 P -5.246122 -1.147687 -0.199103 P -0.780554 -1.017817 -0.172631 N -3.026196 0.647947 -0.190099 N -5.340983 0.562911 -0.214900 N -0.661869 0.664216 -0.231249 C -4.195758 1.327167 -0.202775 C -4.262598 2.719407 -0.210117 C -3.053965 3.417400 -0.218791 C -1.848368 2.749117 -0.222564 C -1.825984 1.328130 -0.213911 C -6.226743 -1.619718 -1.708167 C -7.667193 -1.114891 -1.703502 C -6.160615 -3.115964 -2.007563 C -6.271547 -1.670291 1.267952 C -5.932070 -3.105497 1.671646 C -6.094280 -0.718946 2.448103 C 0.229620 -1.581418 -1.638498 C 1.711498 -1.228580 -1.530509 C 0.045978 -3.050829 -2.013468 C 0.209640 -1.507967 1.334047 C -0.105003 -0.603964 2.522907 C 0.007089 -2.977782 1.694951 C -2.982451 -1.423768 -1.977091 O -2.960940 -1.411009 -3.138996 C -2.958780 -3.180219 -0.149978 O -2.914283 -4.344224 -0.122209 H -6.222527 1.060156 -0.192696 H -5.223825 3.221143 -0.215739 H -3.065896 4.505088 -0.226270 H -0.905088 3.283014 -0.237073 H -5.680571 -1.088091 -2.499218 H -8.108919 -1.269998 -2.694668 H -7.740040 -0.045164 -1.481956 H -8.288275 -1.658221 -0.984106 H -6.608880 -3.311392 -2.988345 H -6.720760 -3.700452 -1.270481 H -5.132160 -3.489626 -2.032668 H -7.319281 -1.629614 0.946387 H -6.618651 -3.437358 2.458849 H -4.913880 -3.168453 2.071247 H -6.013469 -3.813763 0.841880 H -6.687527 -1.080455 3.295881 H -6.424271 0.297094 2.215352 H -5.050187 -0.669460 2.780403 H -0.210185 -0.969377 -2.438753 H 2.188778 -1.329584 -2.512710 H 2.232827 -1.908313 -0.847393 H 1.875707 -0.204999 -1.180484 H 0.559435 -3.250977 -2.961622 H -1.003547 -3.328718 -2.145888 H 0.481703 -3.719242 -1.263857 H 1.260780 -1.347261 1.062982 H 0.493501 -0.914902 3.387706 H -1.158800 -0.665179 2.822632 H 0.128820 0.441654 2.307534 H 0.668991 -3.252441 2.524866 H 0.224627 -3.653519 0.862971 H -1.022827 -3.163677 2.020419 H -3.415162 -1.336914 1.431779 H -2.594226 -1.325933 1.423182 O 1.769987 1.683656 0.515119 C 2.002396 3.024437 0.138084 C 2.089272 3.214823 -1.366396 H 0.867692 1.402479 0.196007 H 2.950034 3.326464 0.602752 H 1.228892 3.692147 0.551652 H 1.153615 2.918995 -1.854456 H 2.898641 2.608230 -1.787874 H 2.284753 4.264037 -1.616257 70 I scf done: -1999.714936 Mn -3.713389 -1.539315 -0.428777 P -5.896873 -1.009037 -0.461012 P -1.440519 -1.386368 -0.396970 N -3.487237 0.510691 -0.503922 N -5.791136 0.695518 -0.609958 N -1.130523 0.262100 -0.461575 C -4.565633 1.321816 -0.566799 C -4.471484 2.713498 -0.584941 C -3.191422 3.267575 -0.522838 C -2.071204 2.463625 -0.463164 C -2.208814 1.043730 -0.480894 C -6.930943 -1.476497 -1.934295 C -8.249080 -0.713925 -2.038374 C -7.151079 -2.985220 -2.027394 C -6.982196 -1.310670 1.026684 C -6.758558 -2.720947 1.575260 C -6.751540 -0.264858 2.113968 C -0.504782 -2.072394 -1.854297 C 0.944880 -1.597139 -1.916186 C -0.602698 -3.590314 -1.980486 C -0.501916 -2.020939 1.094075 C -0.497837 -0.994654 2.223452 C -1.040149 -3.363155 1.587992 C -3.684740 -1.698152 -2.183407 O -3.665938 -1.810731 -3.340915 C -3.868305 -3.288665 -0.257769 O -3.969145 -4.446519 -0.167261 O -3.242753 1.572081 2.621618 C -2.900500 2.281500 3.804256 C -3.527398 1.577988 4.985120 H -4.085855 -1.306188 1.211792 H -6.608004 1.293295 -0.602511 H -2.838309 2.027547 1.870193 H -5.366719 3.323162 -0.631614 H -3.077686 4.349368 -0.519454 H -1.070680 2.880325 -0.424222 H -6.290421 -1.169528 -2.772048 H -8.737830 -0.964643 -2.986976 H -8.107817 0.371420 -2.024976 H -8.943732 -0.981090 -1.235321 H -7.613695 -3.227441 -2.990813 H -7.826342 -3.342541 -1.242777 H -6.215529 -3.549785 -1.958059 H -8.018905 -1.227962 0.677903 H -7.492898 -2.928644 2.361970 H -5.761409 -2.814536 2.019612 H -6.861248 -3.499057 0.813189 H -7.366818 -0.509451 2.987753 H -7.022686 0.742257 1.785526 H -5.706632 -0.242956 2.445280 H -1.039782 -1.623561 -2.702339 H 1.383028 -1.873949 -2.882568 H 1.561271 -2.060907 -1.138110 H 1.018209 -0.510965 -1.810287 H -0.180923 -3.911790 -2.940140 H -1.637229 -3.946887 -1.937531 H -0.035471 -4.095836 -1.191316 H 0.532941 -2.161949 0.756687 H 0.059050 -1.391349 3.080950 H -1.513296 -0.766909 2.569808 H -0.033445 -0.054243 1.915818 H -0.385142 -3.759363 2.373351 H -1.100589 -4.116127 0.797227 H -2.040550 -3.250445 2.021731 H -3.268129 -1.381244 1.194692 H -3.261870 3.319210 3.748886 H -1.807992 2.322512 3.927510 H -3.161033 0.548792 5.064943 H -4.618183 1.550081 4.888158 H -3.280741 2.101264 5.914395 70 TSIJ scf done: -1999.682885 Mn -3.766536 -1.516997 -0.209579 P -5.938000 -1.011557 -0.446820 P -1.503909 -1.240021 -0.067097 N -3.558640 0.527553 -0.554811 N -5.800196 0.571038 -1.124379 N -1.356942 0.425775 0.295161 C -4.614079 1.254287 -0.979158 C -4.522996 2.623831 -1.243899 C -3.295745 3.242409 -1.030200 C -2.212804 2.520290 -0.556391 C -2.357739 1.142304 -0.301050 C -6.957374 -1.868930 -1.746355 C -8.205389 -1.104511 -2.181100 C -7.302796 -3.300761 -1.339228 C -7.094498 -0.828967 1.009996 C -6.935423 -2.009934 1.969156 C -6.867853 0.492879 1.738036 C -0.584627 -1.412309 -1.690256 C 0.742238 -0.659927 -1.732177 C -0.409578 -2.871889 -2.105477 C -0.351354 -2.116689 1.115123 C -0.200532 -1.436370 2.469598 C -0.767190 -3.575660 1.305041 C -3.682980 -1.956507 -1.902969 O -3.651757 -2.285534 -3.026078 C -3.952024 -3.193719 0.262290 O -4.100269 -4.309992 0.582153 O -2.921849 0.561943 2.335763 C -2.732200 0.488925 3.764948 C -3.663075 1.457266 4.452003 H -3.921630 -1.222452 1.442164 H -6.617061 1.142390 -1.304432 H -2.065692 0.561781 1.725251 H -5.393460 3.170612 -1.590088 H -3.190768 4.306204 -1.230023 H -1.252613 2.987486 -0.367739 H -6.268629 -1.912666 -2.599790 H -8.698248 -1.647800 -2.996021 H -7.973905 -0.102742 -2.555974 H -8.934457 -1.009642 -1.369254 H -7.737974 -3.829738 -2.194758 H -8.044596 -3.319368 -0.533628 H -6.424658 -3.866611 -1.011756 H -8.115757 -0.836668 0.608592 H -7.700968 -1.953996 2.751936 H -5.955171 -1.985371 2.456876 H -7.039504 -2.979973 1.474139 H -7.513542 0.541779 2.622880 H -7.098387 1.358276 1.109952 H -5.831703 0.588182 2.081237 H -1.267704 -0.931324 -2.404202 H 1.156259 -0.694671 -2.747335 H 1.488440 -1.105175 -1.064008 H 0.620729 0.389326 -1.449318 H -0.072694 -2.928774 -3.147437 H -1.337918 -3.447062 -2.025215 H 0.350325 -3.368610 -1.491908 H 0.626647 -2.098879 0.617480 H 0.584157 -1.941434 3.045745 H -1.124197 -1.508812 3.051503 H 0.075851 -0.382367 2.378502 H 0.016552 -4.115444 1.850112 H -0.934184 -4.100694 0.360112 H -1.688107 -3.645188 1.893565 H -3.462859 -0.344844 1.860061 H -1.686226 0.726196 3.971636 H -2.925186 -0.541218 4.082689 H -4.710020 1.216691 4.242594 H -3.466860 2.484542 4.129534 H -3.511172 1.402842 5.535085 70 J scf done: -1999.740742 Mn -4.169040 -1.588949 -0.504379 P -6.347228 -1.531827 -0.934830 P -2.166049 -1.151365 0.355818 N -4.513082 0.400693 0.032509 N -6.691436 0.140807 -0.673044 N -2.315629 0.525851 0.730526 C -5.731626 0.957216 -0.138603 C -6.003398 2.286156 0.208420 C -4.971694 3.039582 0.751932 C -3.715523 2.484002 0.944134 C -3.522046 1.146301 0.570615 C -6.941876 -1.741511 -2.689797 C -8.399889 -1.362460 -2.935475 C -6.631513 -3.129070 -3.250361 C -7.613045 -2.409400 0.119981 C -7.258127 -3.890003 0.260571 C -7.752655 -1.759187 1.493315 C -0.670806 -1.153733 -0.755879 C 0.521272 -0.354238 -0.238408 C -0.265425 -2.574363 -1.146074 C -1.561763 -1.925175 1.948143 C -2.188638 -1.261723 3.171547 C -1.830910 -3.430746 1.957787 C -3.698877 -1.202794 -2.155290 O -3.378259 -0.991320 -3.264277 C -3.944302 -3.308486 -0.723271 O -3.801310 -4.465666 -0.851094 O -0.600095 2.149327 2.446544 C 0.805793 2.154929 2.686669 C 1.245810 3.378758 3.461744 H -4.598414 -1.931373 1.005893 H -7.625840 0.523996 -0.741505 H -1.601015 1.043449 1.249184 H -6.996262 2.694226 0.053905 H -5.151485 4.074181 1.032479 H -2.892944 3.047515 1.369852 H -6.304374 -1.015412 -3.213371 H -8.597069 -1.347997 -4.014052 H -8.651199 -0.369153 -2.548807 H -9.090133 -2.087347 -2.491111 H -6.783015 -3.130176 -4.336083 H -7.297341 -3.890208 -2.830163 H -5.598566 -3.436636 -3.057961 H -8.572939 -2.320402 -0.404326 H -8.061471 -4.414092 0.791306 H -6.338561 -4.014854 0.842578 H -7.117966 -4.389706 -0.702340 H -8.477256 -2.322096 2.093528 H -8.103737 -0.725151 1.429943 H -6.799407 -1.763193 2.034754 H -1.054554 -0.651832 -1.654768 H 1.323263 -0.368958 -0.986251 H 0.933417 -0.773598 0.686104 H 0.265674 0.694011 -0.057900 H 0.487177 -2.538513 -1.942179 H -1.112975 -3.161465 -1.516165 H 0.181222 -3.111479 -0.302380 H -0.476799 -1.763430 1.983115 H -1.881985 -1.799064 4.076912 H -3.284113 -1.290022 3.126423 H -1.877045 -0.219185 3.280963 H -1.367249 -3.880764 2.843579 H -1.430300 -3.943757 1.078847 H -2.905945 -3.635267 2.004456 H -1.047992 2.085668 3.299755 H 1.276512 2.138021 1.698957 H 1.106190 1.236592 3.209748 H 0.788244 3.399811 4.457405 H 0.964184 4.295095 2.932568 H 2.333428 3.376470 3.592136 86 K scf done: -2346.090317 Mn 2.189235 -0.754332 -1.150073 H 1.151666 -0.628086 2.328033 P 1.048932 -2.709505 -1.458713 H 0.598652 -0.420652 1.867178 O -3.174379 -0.706954 -0.426810 H -2.398969 -0.192223 0.036625 P 2.869422 1.424919 -1.113239 C -4.185333 0.201984 -0.775754 N 0.616552 0.026030 -2.209265 H -3.813277 0.984150 -1.462822 N -0.296814 -2.102816 -2.337271 C -5.326818 -0.537555 -1.445080 N 1.627099 2.109855 -2.083715 H -5.741261 -1.297055 -0.772336 C -0.386194 -0.775774 -2.652117 H -4.980197 -1.043885 -2.353246 C -1.460125 -0.281592 -3.398759 H -6.133557 0.149760 -1.722602 C -1.486442 1.074832 -3.686594 C -0.469913 1.912648 -3.250130 C 0.577500 1.348659 -2.517028 C 1.785459 -3.947154 -2.634067 C 0.793616 -4.983416 -3.156071 C 3.028937 -4.610765 -2.044448 C 0.324442 -3.718054 -0.068946 C 1.328505 -3.834654 1.079598 C -1.012100 -3.164829 0.416749 C 4.407783 1.882072 -2.049876 C 4.547945 3.377461 -2.323543 C 5.666092 1.312588 -1.396563 C 2.879766 2.445485 0.445075 C 1.468153 2.867484 0.845285 C 3.573324 1.682573 1.574798 C 3.417651 -1.390633 -0.037336 O 4.238406 -1.812217 0.668803 H -1.055107 -2.695704 -2.651971 H -2.239506 -0.956481 -3.733285 H -2.310360 1.485518 -4.263777 H -0.464188 2.974472 -3.469384 H 2.093261 -3.317147 -3.478454 H 1.284511 -5.589979 -3.925746 H -0.088031 -4.526877 -3.616955 H 0.458268 -5.666686 -2.368991 H 3.528226 -5.200834 -2.820951 H 2.768101 -5.294904 -1.230083 H 3.753371 -3.883914 -1.662410 H 0.155729 -4.718170 -0.486820 H 0.954682 -4.557490 1.813697 H 1.453624 -2.875010 1.590258 H 2.314968 -4.176611 0.752789 O -1.308727 0.468410 0.764965 C -1.841472 0.812099 1.983399 H -1.357427 -3.764419 1.267184 C 3.237425 -1.094665 -2.492106 H -1.783186 -3.208891 -0.356452 H -0.932316 -2.124791 0.749757 H 4.255846 1.372079 -3.010204 O 3.933312 -1.316595 -3.399553 H 5.407988 3.541685 -2.982677 H 4.726634 3.948162 -1.406434 C -2.346657 2.246292 2.098970 C -2.828583 2.734592 3.320360 H 3.670037 3.796729 -2.825439 H 6.518878 1.457956 -2.068973 C -2.355307 3.099187 0.994331 H 5.584748 0.240551 -1.190009 C -3.305696 4.036858 3.433425 H 5.899757 1.825836 -0.458053 C -2.832408 4.406982 1.101856 H 3.464338 3.344571 0.215016 C -3.309719 4.881421 2.320891 H 1.505546 3.380544 1.813306 H -2.828443 2.082470 4.193180 H 0.797799 2.007859 0.946758 H -1.982417 2.720643 0.046521 H 1.025169 3.557260 0.121465 H -3.675006 4.397408 4.390799 H 3.701739 2.347606 2.436292 H -2.831379 5.056412 0.229143 H 4.563448 1.312491 1.293990 H -3.681257 5.899388 2.407136 H 2.970806 0.828745 1.900036 H -2.701288 0.161166 2.264303 H -1.120707 0.672108 2.819339 H -4.575334 0.736426 0.108981 H 1.573951 3.102695 -2.276864 86 TSKL scf done: -2346.090279 Mn 2.195672 -0.749540 -1.139921 H 1.181697 -0.557244 2.032596 P 1.049950 -2.703154 -1.441989 H 0.581426 -0.327845 1.644253 O -3.213006 -0.719881 -0.459848 H -2.434912 -0.200921 -0.004838 P 2.881206 1.428781 -1.116284 C -4.224966 0.189574 -0.804549 N 0.626123 0.030053 -2.208484 H -3.854584 0.972108 -1.492178 N -0.292771 -2.096771 -2.325474 C -5.369326 -0.548407 -1.470523 N 1.644276 2.110387 -2.096007 H -5.781934 -1.308388 -0.797191 C -0.378595 -0.771123 -2.647220 H -5.026270 -1.053914 -2.380485 C -1.451048 -0.277994 -3.396844 H -6.176623 0.139716 -1.744400 C -1.472737 1.076710 -3.693026 C -0.453163 1.913597 -3.261975 C 0.591982 1.350484 -2.524940 C 1.786299 -3.947417 -2.610170 C 0.793148 -4.982724 -3.131563 C 3.025144 -4.611929 -2.011977 C 0.319191 -3.707094 -0.051331 C 1.311932 -3.807571 1.108380 C -1.027660 -3.162280 0.414958 C 4.423281 1.874208 -2.053193 C 4.571732 3.367502 -2.334141 C 5.679224 1.300767 -1.398694 C 2.886939 2.465004 0.431617 C 1.472211 2.881261 0.827861 C 3.589621 1.720946 1.568216 C 3.427378 -1.384936 -0.029980 O 4.250985 -1.805877 0.673176 H -1.052296 -2.689288 -2.637867 H -2.232678 -0.952318 -3.727115 H -2.295307 1.486690 -4.272614 H -0.443662 2.974015 -3.487782 H 2.099432 -3.322453 -3.456301 H 1.284987 -5.593654 -3.897175 H -0.085337 -4.525098 -3.597382 H 0.452742 -5.662142 -2.343335 H 3.522552 -5.212469 -2.781642 H 2.759607 -5.286408 -1.191060 H 3.752752 -3.885093 -1.636047 H 0.163812 -4.711793 -0.463248 H 0.936567 -4.528505 1.843537 H 1.424665 -2.843427 1.613707 H 2.304057 -4.144073 0.793034 O -1.344322 0.472067 0.706061 C -1.850214 0.787922 1.943161 H -1.374082 -3.753865 1.270526 C 3.239148 -1.096327 -2.483705 H -1.791094 -3.225888 -0.364545 H -0.962305 -2.116790 0.733023 H 4.268336 1.360970 -3.011302 O 3.932662 -1.322894 -3.391835 H 5.431441 3.523406 -2.995721 H 4.755901 3.941492 -1.420172 C -2.345710 2.220918 2.102451 C -2.806605 2.681875 3.342379 H 3.695450 3.789913 -2.836270 H 6.531277 1.435879 -2.074149 C -2.364486 3.100393 1.019060 H 5.591437 0.230738 -1.184478 C -3.273075 3.984092 3.494109 H 5.918779 1.819079 -0.464477 C -2.830746 4.408310 1.165557 H 3.464179 3.366009 0.190969 C -3.287261 4.855707 2.402724 H 1.504590 3.397073 1.794564 H -2.798188 2.008490 4.198871 H 0.805231 2.019325 0.929771 H -2.007012 2.742249 0.057467 H 1.028061 3.566882 0.100848 H -3.626138 4.323501 4.465249 H 3.711882 2.395999 2.422760 H -2.837586 5.079309 0.309357 H 4.583459 1.359303 1.289534 H -3.650520 5.873628 2.519360 H 2.997565 0.863693 1.902833 H -2.706467 0.133586 2.226498 H -1.111802 0.624750 2.759841 H -4.611420 0.723857 0.081981 H 1.595323 3.102073 -2.296044 86 L scf done: -2346.106969 Mn 2.081509 -0.739115 -1.132912 H 1.276584 -0.524729 0.369312 P 1.032481 -2.734341 -1.339536 H 0.727361 -0.157841 -0.088551 O -3.186019 -0.261254 -0.809933 H -2.371245 0.151788 -0.315502 P 2.690229 1.439817 -1.249035 C -4.030530 0.789720 -1.200769 N 0.598980 -0.124204 -2.435303 H -3.486927 1.552596 -1.787483 N -0.182823 -2.300976 -2.475219 C -5.173162 0.248733 -2.036806 N 1.487828 2.010580 -2.337701 H -5.751166 -0.489954 -1.469824 C -0.307763 -1.009581 -2.910110 H -4.792332 -0.242131 -2.939773 C -1.319645 -0.631197 -3.798435 H -5.852668 1.051322 -2.343810 C -1.376006 0.697493 -4.193601 C -0.452438 1.618889 -3.719984 C 0.532911 1.166829 -2.837161 C 1.902816 -4.135126 -2.192863 C 0.974287 -5.244025 -2.681752 C 3.038853 -4.691623 -1.336282 C 0.129054 -3.507534 0.094511 C 0.970486 -3.403388 1.367717 C -1.248701 -2.881024 0.288990 C 4.276004 1.890386 -2.104177 C 4.344629 3.346817 -2.557045 C 5.482947 1.511677 -1.247086 C 2.623152 2.566593 0.236664 C 1.239307 3.179694 0.427558 C 3.077390 1.813160 1.487914 C 3.318168 -1.256715 0.024511 O 4.144666 -1.607522 0.763047 H -0.887751 -2.955315 -2.791838 H -2.028757 -1.369523 -4.155212 H -2.152073 1.020576 -4.882106 H -0.474861 2.661615 -4.016253 H 2.340986 -3.646647 -3.072757 H 1.557442 -5.969993 -3.259813 H 0.183307 -4.869164 -3.339144 H 0.506560 -5.787880 -1.854344 H 3.617249 -5.413747 -1.923318 H 2.657613 -5.217578 -0.454468 H 3.728428 -3.910425 -1.000271 H 0.005228 -4.568542 -0.154483 H 0.488162 -3.974053 2.169453 H 1.053838 -2.364481 1.704202 H 1.982688 -3.799209 1.242345 O -1.205014 0.697933 0.378522 C -1.405989 0.593316 1.732005 H -1.707666 -3.291482 1.196101 C 3.165632 -1.142892 -2.465915 H -1.919541 -3.092737 -0.548217 H -1.184874 -1.793946 0.403111 H 4.271721 1.255647 -2.999412 O 3.888420 -1.413468 -3.333005 H 5.277251 3.506978 -3.110139 H 4.342922 4.044497 -1.712810 C -1.965609 1.839344 2.409734 C -2.143544 1.873239 3.798711 H 3.521067 3.614418 -3.226629 H 6.402249 1.673074 -1.821047 C -2.321856 2.966080 1.667599 H 5.463760 0.460520 -0.941014 C -2.662831 3.001084 4.427029 H 5.546322 2.131224 -0.345797 C -2.842640 4.100876 2.292544 H 3.343823 3.369338 0.037480 C -3.015424 4.123481 3.674075 H 1.222017 3.750433 1.363511 H -1.870860 1.002106 4.393768 H 0.461195 2.410348 0.483192 H -2.181612 2.938698 0.590395 H 0.979692 3.866190 -0.384074 H -2.793329 3.008104 5.506779 H 3.163312 2.515897 2.324560 H -3.113567 4.969828 1.696829 H 4.051286 1.330481 1.360266 H -3.420679 5.005736 4.163054 H 2.352219 1.043013 1.771759 H -2.103289 -0.235218 1.994248 H -0.471523 0.334827 2.280368 H -4.447307 1.321852 -0.325726 H 1.427391 2.980531 -2.622126 86 TSLM scf done: -2346.106949 Mn 2.046900 -0.717847 -1.115431 H 1.224206 -0.449520 0.360848 P 1.001096 -2.714366 -1.313801 H 0.631152 -0.128207 -0.088642 O -3.159831 -0.231810 -0.858188 H -2.341063 0.163529 -0.368327 P 2.664753 1.457878 -1.256270 C -3.989774 0.831223 -1.250592 N 0.590180 -0.119480 -2.453682 H -3.434396 1.585971 -1.836184 N -0.193940 -2.295680 -2.476956 C -5.136939 0.303311 -2.088470 N 1.473475 2.017796 -2.362836 H -5.725151 -0.427549 -1.521911 C -0.308667 -1.010340 -2.932603 H -4.760149 -0.192748 -2.990242 C -1.303221 -0.643882 -3.845443 H -5.805841 1.113965 -2.397378 C -1.351566 0.679384 -4.259384 C -0.437542 1.607087 -3.779534 C 0.530269 1.166498 -2.871625 C 1.888165 -4.122639 -2.137668 C 0.972103 -5.244460 -2.620767 C 3.018185 -4.658993 -1.260422 C 0.076390 -3.482946 0.110330 C 0.883333 -3.337721 1.401627 C -1.320549 -2.887970 0.260155 C 4.258868 1.889157 -2.107115 C 4.338405 3.338650 -2.580166 C 5.458572 1.515702 -1.237663 C 2.594425 2.610936 0.209089 C 1.212715 3.234482 0.381234 C 3.037462 1.877096 1.475748 C 3.256022 -1.218686 0.076898 O 4.062682 -1.556456 0.843472 H -0.890528 -2.954867 -2.801840 H -2.006194 -1.386580 -4.205391 H -2.114020 0.993330 -4.967055 H -0.454485 2.645999 -4.089278 H 2.332902 -3.644745 -3.019990 H 1.564993 -5.971503 -3.187477 H 0.181943 -4.883202 -3.286669 H 0.503838 -5.783946 -1.790829 H 3.602290 -5.393209 -1.826525 H 2.631237 -5.165910 -0.369894 H 3.703918 -3.869401 -0.936272 H -0.016510 -4.550518 -0.123170 H 0.397134 -3.908630 2.200893 H 0.930786 -2.291385 1.721859 H 1.908150 -3.708785 1.305890 O -1.133372 0.688233 0.312271 C -1.263955 0.563863 1.672601 H -1.794773 -3.300361 1.158502 C 3.154207 -1.145743 -2.419449 H -1.962644 -3.123913 -0.593015 H -1.284205 -1.799139 0.364416 H 4.256509 1.242320 -2.993619 O 3.894650 -1.433162 -3.266946 H 5.275694 3.486466 -3.128808 H 4.334032 4.048477 -1.746072 C -1.851286 1.773100 2.390967 C -1.954219 1.784244 3.787901 H 3.520940 3.600759 -3.259353 H 6.382344 1.662161 -1.808469 C -2.312638 2.883686 1.683286 H 5.430429 0.469570 -0.915367 C -2.502180 2.874174 4.457260 H 5.521099 2.148311 -0.345378 C -2.862800 3.980531 2.349491 H 3.320806 3.405963 0.000328 C -2.960452 3.980655 3.738476 H 1.191391 3.817047 1.309841 H -1.598925 0.925053 4.356052 H 0.430855 2.469186 0.439759 H -2.232144 2.876016 0.599831 H 0.963696 3.912091 -0.441167 H -2.572035 2.864166 5.542574 H 3.120392 2.593531 2.301002 H -3.216216 4.837163 1.779827 H 4.010253 1.388614 1.362500 H -3.388526 4.833262 4.259460 H 2.307407 1.114421 1.767278 H -1.903253 -0.300833 1.962279 H -0.289667 0.349021 2.168833 H -4.400937 1.367833 -0.375968 H 1.420741 2.983020 -2.664183 86 M scf done: -2346.138013 Mn 2.214825 -0.744088 -1.213475 H 1.283971 -0.323068 0.048865 P 1.065493 -2.661717 -1.295148 H -0.125711 0.299341 0.273973 O -3.222227 -0.196319 -0.734542 H -2.436012 0.140292 -0.260482 P 2.834682 1.402398 -1.344777 C -4.009099 0.915491 -1.119668 N 0.657099 -0.080680 -2.426983 H -3.413010 1.640445 -1.696672 N -0.192848 -2.225079 -2.390142 C -5.168085 0.424909 -1.958348 N 1.602057 2.023440 -2.378789 H -5.780140 -0.287368 -1.394210 C -0.300131 -0.938359 -2.842786 H -4.807735 -0.076333 -2.863322 C -1.345543 -0.540311 -3.685431 H -5.807611 1.260502 -2.260605 C -1.384711 0.786280 -4.091133 C -0.414217 1.684393 -3.668319 C 0.601920 1.207398 -2.831825 C 1.827814 -4.135997 -2.141027 C 0.831289 -5.184030 -2.629077 C 2.908508 -4.760753 -1.260165 C 0.187070 -3.423375 0.172067 C 1.024708 -3.256779 1.439780 C -1.216023 -2.857932 0.365764 C 4.386990 1.835034 -2.279159 C 4.457835 3.276692 -2.774615 C 5.625535 1.462501 -1.465039 C 2.879109 2.575205 0.115374 C 1.531617 3.244655 0.368555 C 3.377410 1.850618 1.365870 C 3.403688 -1.245931 -0.029874 O 4.192726 -1.581572 0.767959 H -0.929407 -2.864081 -2.661558 H -2.092083 -1.261370 -3.999093 H -2.183604 1.125690 -4.745168 H -0.422261 2.725969 -3.970139 H 2.314390 -3.692292 -3.019642 H 1.368595 -5.974893 -3.165954 H 0.095292 -4.766764 -3.323808 H 0.292465 -5.662836 -1.804157 H 3.461428 -5.515942 -1.830438 H 2.474610 -5.264386 -0.389249 H 3.631643 -4.021028 -0.900760 H 0.101887 -4.494989 -0.046294 H 0.559582 -3.810254 2.263997 H 1.084152 -2.203358 1.734073 H 2.046051 -3.631600 1.323257 O -0.960374 0.744002 0.552770 C -1.032932 0.702576 1.968046 H -1.665694 -3.296621 1.264583 C 3.244573 -1.212726 -2.559308 H -1.876169 -3.079548 -0.477478 H -1.194072 -1.772830 0.500870 H 4.339451 1.174653 -3.154748 O 3.966786 -1.542716 -3.421378 H 5.375615 3.416544 -3.357942 H 4.484957 3.998671 -1.951051 C -2.008904 1.727074 2.482166 C -2.601358 1.542910 3.735624 H 3.617785 3.533502 -3.427833 H 6.524023 1.582773 -2.080932 C -2.314717 2.879881 1.753984 H 5.596981 0.423994 -1.118016 C -3.473834 2.494534 4.256196 H 5.740706 2.112159 -0.590272 C -3.195239 3.829629 2.271497 H 3.608117 3.352555 -0.143540 C -3.775538 3.642431 3.523958 H 1.592790 3.854320 1.277958 H -2.378509 0.643548 4.306436 H 0.734752 2.508370 0.512913 H -1.866391 3.031148 0.776394 H 1.236482 3.904489 -0.452776 H -3.926869 2.335179 5.231448 H 3.508464 2.571366 2.181590 H -3.426856 4.719723 1.691822 H 4.338103 1.350454 1.209462 H -4.462224 4.382830 3.925724 H 2.656159 1.095789 1.697459 H -1.336236 -0.295286 2.315250 H -0.038243 0.899818 2.394359 H -4.392366 1.451859 -0.236456 H 1.564200 2.992968 -2.667142 84 C scf done: -2344.928405 Mn 1.447671 0.154358 -0.993278 P 2.458867 -1.875103 -0.999468 P 0.499950 2.123086 -0.364346 N 2.335370 0.296054 0.856568 N 3.334940 -1.757115 0.474624 N 1.302701 2.349430 1.139391 C 3.166924 -0.680425 1.299466 C 3.820766 -0.598919 2.532757 C 3.603325 0.526820 3.313472 C 2.760942 1.539546 2.879244 C 2.140921 1.390172 1.635022 C 1.398474 -3.382605 -0.747671 C 2.133408 -4.536763 -0.070047 C 0.744511 -3.826470 -2.055539 C 3.723152 -2.367447 -2.273856 C 3.247932 -1.967973 -3.672656 C 5.103128 -1.785932 -1.975269 C -1.303209 2.082550 0.087339 C -1.729171 3.030004 1.206320 C -2.183801 2.230185 -1.152569 C 0.943195 3.668820 -1.293928 C 0.594365 3.582180 -2.780301 C 0.438775 4.971455 -0.677465 H 4.473855 -1.403241 2.852038 H 4.099220 0.616098 4.276229 H 2.575256 2.428367 3.471838 H 0.613139 -3.021865 -0.071504 H 1.441488 -5.377096 0.058755 H 2.502782 -4.264315 0.923099 H 2.978477 -4.897061 -0.667414 H 0.016241 -4.617405 -1.844243 H 1.482039 -4.241214 -2.751223 H 0.213455 -3.012358 -2.557882 H 3.789735 -3.462068 -2.226723 H 3.924924 -2.395350 -4.421002 H 3.257851 -0.880373 -3.798072 H 2.238819 -2.324227 -3.897604 H 5.793312 -2.074391 -2.776455 H 5.515004 -2.154225 -1.031861 H 5.083726 -0.692044 -1.934823 H -1.407243 1.056461 0.465621 H -2.769008 2.810488 1.475731 H -1.680626 4.080116 0.906587 H -1.126087 2.898555 2.109832 H -3.218465 1.978164 -0.896124 H -1.874650 1.568317 -1.968524 H -2.178610 3.259698 -1.523974 H 2.038804 3.648915 -1.205737 H 1.049213 4.430796 -3.303627 H -0.484656 3.631316 -2.951070 H 0.971450 2.667275 -3.245976 H 0.916025 5.816588 -1.187205 H 0.676637 5.057159 0.387591 H -0.642698 5.080472 -0.801728 H 1.133935 3.154041 1.731038 H 3.928649 -2.503073 0.815933 O -1.639311 -1.585285 -0.685890 C -2.985728 -1.300593 -0.739120 C 2.747158 0.961803 -1.811751 C 0.578368 -0.040612 -2.533002 O 0.042417 -0.151884 -3.558243 O 3.620279 1.532624 -2.332053 C -3.907068 -2.496865 -0.535829 C -5.284648 -2.313147 -0.363994 C -3.404660 -3.798495 -0.538749 C -6.136324 -3.401967 -0.201124 C -4.253848 -4.893971 -0.375162 C -5.622740 -4.700553 -0.206042 H -5.691702 -1.302660 -0.355706 H -2.334956 -3.937328 -0.669998 H -7.203091 -3.239570 -0.065467 H -3.844297 -5.901584 -0.379516 H -6.286098 -5.551777 -0.075887 H -3.294226 -0.537282 0.008187 H -3.272886 -0.855762 -1.715517 H -1.148454 -1.389419 0.555856 O -0.692676 -1.209285 1.523064 C -1.216078 -2.106869 2.468562 H -1.589645 -3.020197 1.974141 H -0.412734 -2.432866 3.148847 C -2.338183 -1.493905 3.292037 H -3.183683 -1.212135 2.653489 H -1.987571 -0.591626 3.806811 H -2.706924 -2.195968 4.049579 84 TSCN scf done: -2344.928359 Mn 1.465264 0.161088 -0.980752 P 2.466775 -1.871884 -0.995092 P 0.518227 2.128389 -0.346764 N 2.345829 0.288678 0.872130 N 3.335488 -1.768004 0.484567 N 1.311703 2.340525 1.164412 C 3.170510 -0.693986 1.313735 C 3.819735 -0.621022 2.549963 C 3.602804 0.501581 3.335473 C 2.764434 1.518823 2.903900 C 2.148728 1.378072 1.656423 C 1.392159 -3.372166 -0.760678 C 2.111909 -4.536258 -0.083955 C 0.744953 -3.802698 -2.076312 C 3.735385 -2.364454 -2.264992 C 3.269732 -1.957138 -3.664731 C 5.116037 -1.789295 -1.957252 C -1.288441 2.088955 0.088585 C -1.720922 3.029477 1.210953 C -2.159478 2.247187 -1.156837 C 0.975459 3.679059 -1.261429 C 0.635715 3.606973 -2.750686 C 0.473188 4.979062 -0.637564 H 4.468565 -1.429268 2.868037 H 4.095386 0.584443 4.300497 H 2.578297 2.404391 3.501201 H 0.604647 -3.007825 -0.088959 H 1.412298 -5.371596 0.035457 H 2.476554 -4.272084 0.913188 H 2.958301 -4.900093 -0.677297 H 0.004505 -4.584974 -1.875361 H 1.483807 -4.224055 -2.766607 H 0.229104 -2.980229 -2.580847 H 3.797465 -3.459517 -2.221896 H 3.950058 -2.383232 -4.410775 H 3.284110 -0.868990 -3.785070 H 2.260906 -2.308922 -3.897532 H 5.809118 -2.077886 -2.755879 H 5.521820 -2.162068 -1.012960 H 5.100571 -0.695467 -1.913556 H -1.395710 1.060123 0.459393 H -2.763024 2.809824 1.471525 H -1.668639 4.081777 0.919403 H -1.124552 2.890626 2.117873 H -3.196401 1.995261 -0.909063 H -1.846420 1.590940 -1.975808 H -2.150668 3.279190 -1.521416 H 2.070388 3.653153 -1.166343 H 1.100844 4.455967 -3.264310 H -0.441736 3.666644 -2.928017 H 1.008235 2.692885 -3.221646 H 0.957929 5.826043 -1.137069 H 0.704205 5.054656 0.429739 H -0.606916 5.094381 -0.768212 H 1.142544 3.141806 1.760480 H 3.924147 -2.518737 0.824158 O -1.747099 -1.605091 -0.809812 C -3.101307 -1.349413 -0.810919 C 2.771926 0.968346 -1.788015 C 0.607422 -0.017997 -2.529358 O 0.083769 -0.116325 -3.562260 O 3.650469 1.538579 -2.299598 C -3.983404 -2.560887 -0.538168 C -5.354673 -2.407754 -0.299555 C -3.448524 -3.849607 -0.540605 C -6.168447 -3.513770 -0.070772 C -4.259527 -4.961939 -0.311390 C -5.622578 -4.799007 -0.075738 H -5.787432 -1.408066 -0.289959 H -2.383434 -3.964411 -0.722582 H -7.230635 -3.374779 0.116899 H -3.824522 -5.958834 -0.316226 H -6.255992 -5.663425 0.106333 H -3.391843 -0.573924 -0.069626 H -3.437140 -0.934606 -1.784496 H -1.233061 -1.364636 0.377011 O -0.742729 -1.130553 1.337718 C -1.201615 -1.998496 2.340781 H -1.565133 -2.945380 1.903933 H -0.365071 -2.270212 3.005587 C -2.311982 -1.382740 3.179013 H -3.188608 -1.154627 2.561390 H -1.970859 -0.448205 3.640073 H -2.630083 -2.060122 3.980773 84 N scf done: -2344.953413 Mn 1.214787 0.021545 -0.874380 P 2.282628 -1.972382 -0.940867 P 0.297281 1.999082 -0.242528 N 2.010297 0.083686 1.043024 N 2.959322 -1.987061 0.644959 N 0.951588 2.117006 1.349020 C 2.792909 -0.923162 1.491332 C 3.388247 -0.894877 2.758159 C 3.144515 0.206609 3.566299 C 2.332244 1.242876 3.128660 C 1.776035 1.144081 1.847355 C 1.312044 -3.557381 -1.020419 C 2.011912 -4.747552 -0.370705 C 0.897025 -3.871205 -2.458481 C 3.743488 -2.305044 -2.058552 C 3.481399 -1.773065 -3.470296 C 5.048920 -1.747743 -1.495775 C -1.539201 2.087446 0.015388 C -2.027096 3.003212 1.134103 C -2.274158 2.344685 -1.299753 C 0.924207 3.566358 -1.028693 C 0.741999 3.577177 -2.547150 C 0.434879 4.868799 -0.400125 H 4.013031 -1.719591 3.082789 H 3.592954 0.256480 4.554987 H 2.121941 2.109278 3.746040 H 0.406965 -3.325481 -0.450774 H 1.370499 -5.633489 -0.446434 H 2.211122 -4.579488 0.692196 H 2.959866 -4.990634 -0.864456 H 0.178440 -4.698771 -2.455406 H 1.752955 -4.183417 -3.066475 H 0.417446 -3.020855 -2.953708 H 3.833827 -3.397719 -2.114346 H 4.262405 -2.136056 -4.148612 H 3.506844 -0.679396 -3.493745 H 2.518490 -2.095294 -3.876260 H 5.858528 -1.926272 -2.213304 H 5.330826 -2.226113 -0.553808 H 4.991611 -0.667811 -1.324727 H -1.734849 1.048068 0.306519 H -3.098720 2.831479 1.293112 H -1.896524 4.062472 0.896430 H -1.524335 2.800689 2.085091 H -3.346560 2.166969 -1.157982 H -1.934472 1.680102 -2.102089 H -2.158254 3.379659 -1.636871 H 2.000813 3.476596 -0.825703 H 1.296032 4.422994 -2.970578 H -0.306751 3.697172 -2.832986 H 1.119798 2.665926 -3.019850 H 1.013627 5.706623 -0.807101 H 0.560349 4.884944 0.687521 H -0.618458 5.057413 -0.629391 H 0.779270 2.913491 1.950052 H 3.558018 -2.734865 0.972592 O -2.049990 -1.813932 -1.757475 C -3.363777 -1.513352 -1.377665 C 2.604190 0.872638 -1.497967 C 0.515173 -0.050172 -2.493586 O 0.094002 -0.072992 -3.582047 O 3.530310 1.474641 -1.885752 C -4.010938 -2.544033 -0.473788 C -5.145497 -2.209436 0.273669 C -3.517016 -3.847911 -0.394385 C -5.773487 -3.156238 1.079067 C -4.141544 -4.797575 0.413865 C -5.272060 -4.455947 1.153079 H -5.538390 -1.195106 0.226054 H -2.635609 -4.112270 -0.971997 H -6.652034 -2.878067 1.656126 H -3.743179 -5.808052 0.465482 H -5.758004 -5.194812 1.784982 H -3.428794 -0.529042 -0.886485 H -3.975359 -1.430726 -2.289941 H -1.407870 -1.456402 -1.033544 O -0.469672 -0.907125 -0.036376 C -0.560273 -1.630299 1.155147 H -1.119480 -2.569759 0.978169 H 0.427886 -1.945539 1.527644 C -1.274522 -0.880705 2.274349 H -2.296341 -0.612985 1.979490 H -0.746290 0.041274 2.540941 H -1.340620 -1.504010 3.175503 84 TSND scf done: -2344.928246 Mn 1.351387 0.163182 -1.062038 P 2.331028 -1.883632 -1.091078 P 0.413371 2.135146 -0.413463 N 2.151340 0.225743 0.832052 N 3.105104 -1.847415 0.443229 N 1.174366 2.306234 1.119387 C 2.927352 -0.788916 1.288907 C 3.518290 -0.762606 2.555946 C 3.297399 0.348791 3.356060 C 2.512441 1.400934 2.907534 C 1.953075 1.305296 1.629641 C 1.225791 -3.372917 -0.975295 C 1.892700 -4.584642 -0.329693 C 0.624406 -3.724198 -2.335480 C 3.671050 -2.355737 -2.292818 C 3.299963 -1.908220 -3.708432 C 5.034388 -1.803239 -1.884356 C -1.402107 2.135230 -0.012502 C -1.848894 3.125938 1.060657 C -2.248222 2.248948 -1.279581 C 0.935437 3.684491 -1.294651 C 0.607895 3.650540 -2.787866 C 0.481289 4.994361 -0.655258 H 4.128652 -1.596144 2.884683 H 3.745217 0.395914 4.344963 H 2.325461 2.279669 3.514516 H 0.413424 -3.024151 -0.325263 H 1.171153 -5.408365 -0.280499 H 2.221696 -4.379876 0.693663 H 2.754053 -4.938427 -0.907031 H -0.163401 -4.473868 -2.201665 H 1.374943 -4.155749 -3.006670 H 0.174807 -2.859804 -2.833356 H 3.720051 -3.451959 -2.271942 H 4.015747 -2.332379 -4.421699 H 3.346656 -0.818496 -3.801257 H 2.300152 -2.231105 -4.011363 H 5.774167 -2.080428 -2.644152 H 5.376007 -2.203117 -0.925896 H 5.026201 -0.710632 -1.815016 H -1.525117 1.125639 0.403596 H -2.893527 2.915313 1.318513 H -1.796240 4.163148 0.720086 H -1.264811 3.031902 1.981322 H -3.291267 2.010737 -1.044293 H -1.921661 1.562403 -2.067564 H -2.227208 3.266866 -1.681466 H 2.027363 3.613397 -1.189550 H 1.115684 4.485075 -3.284468 H -0.464096 3.762582 -2.973412 H 0.942551 2.727679 -3.270032 H 1.018321 5.826188 -1.125874 H 0.689692 5.037579 0.418470 H -0.588258 5.165979 -0.808931 H 1.001064 3.097676 1.727223 H 3.665119 -2.616728 0.789383 O -1.602514 -1.565347 -0.620071 C -2.950542 -1.383793 -0.833345 C 2.694524 0.974115 -1.803555 C 0.539774 0.031256 -2.638254 O 0.031323 -0.043597 -3.680905 O 3.594804 1.545016 -2.275223 C -3.816112 -2.609089 -0.564795 C -5.206653 -2.542111 -0.718455 C -3.250972 -3.816373 -0.153000 C -6.009035 -3.650612 -0.465239 C -4.051044 -4.931588 0.102466 C -5.432741 -4.853797 -0.051862 H -5.664472 -1.606782 -1.038524 H -2.172708 -3.869967 -0.030892 H -7.087173 -3.578549 -0.588810 H -3.592278 -5.863844 0.424382 H -6.057822 -5.720279 0.148397 H -3.376095 -0.567094 -0.208719 H -3.168667 -1.069641 -1.875857 H -1.278039 -1.227833 0.682759 O -1.000676 -0.892501 1.657723 C -1.268921 -1.883445 2.614468 H -2.296574 -2.274099 2.508756 H -0.598682 -2.754746 2.497638 C -1.098919 -1.316632 4.010561 H -1.780940 -0.473195 4.168020 H -0.074116 -0.956391 4.160102 H -1.308372 -2.073599 4.774719 87 O scf done: -2384.206894 Mn -1.396671 -0.870364 -0.389601 P -2.669245 0.907967 0.031251 P 0.368308 -2.229699 -0.516630 N -0.393761 -0.193076 1.316262 N -2.003742 1.440061 1.532349 N 1.212967 -1.799702 0.926799 C -0.887582 0.835602 2.039385 C -0.291610 1.264864 3.231869 C 0.857899 0.612179 3.655316 C 1.398179 -0.425675 2.909396 C 0.739981 -0.798534 1.730160 C -2.505463 2.434811 -1.026779 C -3.003795 3.723037 -0.377818 C -3.126033 2.228691 -2.407319 C -4.501541 0.787555 0.378247 C -5.170574 -0.149347 -0.630053 C -4.785199 0.333295 1.807826 C 1.641814 -1.940341 -1.848800 C 3.072768 -2.392457 -1.565585 C 1.157969 -2.441234 -3.209091 C 0.097813 -4.057809 -0.273264 C -0.871377 -4.635496 -1.305529 C 1.341199 -4.932432 -0.134542 H -0.724039 2.089242 3.787943 H 1.344713 0.922847 4.576024 H 2.308012 -0.934734 3.205854 H -1.416049 2.507484 -1.146952 H -2.792087 4.571307 -1.039860 H -2.509488 3.927971 0.577180 H -4.086117 3.709675 -0.207453 H -2.867949 3.071527 -3.058990 H -4.219270 2.182106 -2.354162 H -2.767299 1.314069 -2.890832 H -4.915523 1.794876 0.244980 H -6.259128 -0.106136 -0.506934 H -4.859490 -1.186930 -0.468601 H -4.945452 0.111051 -1.668533 H -5.866053 0.208908 1.944368 H -4.436861 1.055685 2.551200 H -4.312769 -0.630849 2.024746 H 1.642592 -0.843089 -1.876440 H 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