XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	0.207416 -1.305892 -1.576837
Fe	0.186208 0.184614 1.497276
Fe	-0.188390 2.114270 -1.357391
C	-4.942973 -3.960846 0.082260
C	-7.279781 -1.040411 6.927748
C	-5.469963 1.775651 -3.224825
C	-8.284068 -5.500653 -3.611651
C	-8.634269 5.966570 -2.310050
C	-5.038910 1.913647 3.275265
C	8.487850 -7.454274 -2.232731
C	3.150379 -2.925978 1.207925
C	3.171950 3.370587 0.844360
C	9.990527 1.460849 3.925221
C	9.327661 4.610803 -0.731406
C	3.449895 0.602707 -3.314622
C	-3.635089 -3.485804 -0.123507
C	-8.666662 -1.153979 7.108486
C	-4.080178 1.643992 -3.083285
C	-9.687539 -5.518555 -3.660624
C	-10.035446 5.973200 -2.229321
C	-3.728036 1.802405 2.787367
C	8.558920 -7.036539 -3.572762
C	3.299759 -2.942942 2.599574
C	3.243670 4.466438 -0.030035
C	9.698877 0.255860 4.593763
C	9.334498 5.986742 -1.008087
C	3.841196 -0.594211 -3.927856
C	-3.077678 -2.585376 0.794798
C	-9.450380 -1.753766 6.111124
C	-3.513195 0.368267 -2.961212
C	-10.394106 -4.307695 -3.625848
C	-10.673496 5.303647 -1.173547
C	-3.420947 2.270880 1.505212
C	7.719664 -6.011160 -4.033334
C	4.351397 -3.640789 3.199738
C	4.418134 5.225480 -0.105326
C	8.364137 -0.114920 4.803872
C	8.358663 6.524147 -1.863982
C	5.180455 -0.791168 -4.285238
C	-3.815615 -2.173457 1.913462
C	-8.862077 -2.228586 4.929930
C	-4.319511 -0.774243 -2.998570
C	-9.708664 -3.085452 -3.539902
C	-9.926102 4.612723 -0.206900
C	-4.406993 2.866367 0.716427
C	6.827642 -5.393000 -3.145646
C	5.230563 -4.382183 2.396027
C	5.534061 4.886527 0.681681
C	7.323321 0.721667 4.380386
C	7.401356 5.685721 -2.456425
C	6.137442 0.198802 -4.007465
C	-5.109670 -2.663223 2.121979
C	-7.479654 -2.089583 4.746844
C	-5.705030 -0.640765 -3.162090
C	-8.308523 -3.080396 -3.488085
C	-8.530273 4.589754 -0.311377
C	-5.710460 2.999444 1.213515
C	6.795519 -5.775653 -1.800122
C	5.042713 -4.406332 1.005563
C	5.453803 3.792884 1.551192
C	7.619603 1.882603 3.655054
C	7.441992 4.303331 -2.215556
C	5.737294 1.388006 -3.380929
C	-5.684568 -3.555783 1.199270
C	-6.690981 -1.510398 5.749598
C	-6.287172 0.634976 -3.266734
C	-7.594244 -4.287323 -3.536465
C	-7.888884 5.280924 -1.347934
C	-6.038574 2.513995 2.492238
C	7.621085 -6.814421 -1.335895
C	4.010853 -3.664681 0.399995
C	4.266931 3.036368 1.647773
C	8.955070 2.263609 3.432282
C	8.400188 3.762419 -1.348640
C	4.389109 1.601884 -3.044219
C	-5.593251 -4.901789 -0.870138
C	-6.389148 -0.380620 7.918789
C	-6.136063 3.097409 -3.340940
C	-7.495934 -6.746060 -3.612800
C	-7.874935 6.610440 -3.414261
C	-5.416995 1.411461 4.619388
C	9.416424 -8.549463 -1.797964
C	2.104537 -2.046745 0.632379
C	1.927695 2.543770 0.801146
C	11.422861 1.870840 3.751284
C	10.250793 3.994906 0.239387
C	2.039035 0.720767 -2.860901
C	-1.724230 -2.004768 0.605216
C	-10.910120 -1.854687 6.356147
C	-2.056376 0.241600 -2.728493
C	-11.874102 -4.365926 -3.681808
C	-12.155105 5.350539 -1.131534
C	-2.055127 2.095905 0.964652
C	7.872628 -5.543130 -5.438904
C	4.544422 -3.403413 4.655077
C	4.482720 6.302804 -1.118675
C	8.008163 -1.465494 5.293497
C	8.406729 7.999247 -2.148704
C	5.573765 -2.077933 -4.890854
H	-3.069004 -3.808155 -0.990249
H	-9.186354 -0.763732 7.981446
H	-3.419167 2.500541 -3.059998
H	-10.230466 -6.455978 -3.722185
H	-10.673558 6.451495 -2.970019
H	-2.934813 1.356784 3.371456
H	9.276149 -7.500218 -4.244501
H	2.608572 -2.364571 3.195745
H	2.384582 4.699020 -0.650073
H	10.508870 -0.386180 4.927032
H	10.078593 6.638576 -0.561068
H	3.088247 -1.355468 -4.093685
H	-3.384499 -1.463776 2.611710
H	-9.467970 -2.688616 4.157196
H	-3.880901 -1.762177 -2.904954
H	-10.253427 -2.148258 -3.512287
H	-10.422164 4.090576 0.603698
H	-4.169790 3.236485 -0.275039
H	6.167004 -4.581703 -3.436799
H	6.086991 -4.908793 2.805529
H	6.488544 5.401064 0.595466
H	6.290189 0.437122 4.530922
H	6.645028 6.077062 -3.131850
H	7.183715 0.043462 -4.248636
H	-6.690753 -3.936339 1.345075
H	-5.620996 -1.436665 5.592906
H	-7.360926 0.740885 -3.386288
H	-6.510787 -4.254934 -3.523175
H	-6.805892 5.273484 -1.383917
H	-7.048684 2.608442 2.879310
H	7.590666 -7.054797 -0.276191
H	3.899466 -3.656514 -0.678509
H	4.248607 2.185443 2.324318
H	9.155625 3.172739 2.877245
H	8.410837 2.699497 -1.133018
H	4.106282 2.510540 -2.523012
H	1.161273 -3.166176 -3.386528
H	0.948783 -0.317044 4.067479
H	0.378116 4.371260 -2.524128
H	-0.125449 -3.745169 -2.484443
H	-0.708566 -0.052522 3.982908
H	-1.330597 4.167857 -2.626285
N	-5.729824 -2.198215 3.312297
N	-6.938366 -2.562926 3.511216
N	-6.409047 -1.874230 -3.221107
N	-7.672357 -1.804657 -3.396463
N	-7.794777 3.845447 0.667711
N	-6.579441 3.669828 0.318074
N	5.891758 -5.021100 -1.005561
N	5.976557 -5.183100 0.259030
N	6.664333 3.414139 2.218164
N	6.477792 2.495811 3.087009
N	6.421855 3.491680 -2.795583
N	6.777213 2.281215 -2.996779
O	-6.765421 -5.297365 -0.736070
O	-5.271242 0.078599 7.622410
O	-7.363890 3.235130 -3.447676
O	-6.259834 -6.816261 -3.439209
O	-6.697133 6.315920 -3.686082
O	-6.568583 1.470396 5.074646
O	9.042792 -9.270307 -0.682125
O	1.897553 -2.027841 -0.633110
O	1.846523 1.457094 1.495212
O	11.693167 2.556569 2.588747
O	10.220710 2.769710 0.507866
O	1.613675 1.855057 -2.423095
O	-4.793605 -5.277977 -1.898211
O	-6.799987 -0.281068 9.207035
O	-5.296938 4.185907 -3.323561
O	-8.236240 -7.862783 -3.831073
O	-8.481380 7.568539 -4.159503
O	-4.388068 0.860773 5.345783
O	10.465432 -8.808833 -2.379589
O	1.455352 -1.318625 1.478073
O	0.995759 2.957413 0.024491
O	12.295242 1.637861 4.584585
O	11.098804 4.854384 0.847433
O	1.331609 -0.351842 -2.906518
O	-1.388332 -1.076355 1.429332
O	-11.580436 -2.439407 5.313266
O	-1.571446 -0.921811 -2.486156
O	-12.452563 -3.118316 -3.643383
O	-12.676174 4.653546 -0.071452
O	-1.859591 2.391677 -0.270291
O	6.894951 -4.641245 -5.892906
O	5.652915 -3.832394 5.272674
O	5.341005 7.358553 -0.856420
O	6.813324 -1.519912 5.900648
O	7.214259 8.612333 -2.415104
O	6.783970 -2.078535 -5.458961
O	-0.966065 -2.425620 -0.351732
O	-11.475667 -1.462583 7.384768
O	-1.343817 1.318815 -2.743686
O	-12.541044 -5.404866 -3.755539
O	-12.861153 5.950531 -1.952302
O	-1.143426 1.636010 1.749738
O	8.806775 -5.826968 -6.174997
O	3.719279 -2.737888 5.323026
O	3.865525 6.308814 -2.185979
O	8.736633 -2.466492 5.086569
O	9.465717 8.627246 -2.150682
O	4.845264 -3.115555 -4.864090
O	0.092217 0.313018 -0.494826
O	0.402717 -2.970515 -2.731247
O	0.183020 -0.008619 3.504008
O	-0.449680 3.861197 -2.228530
H	-4.704612 0.585504 6.280200
H	-7.631343 -0.747373 9.423224
H	-12.541782 -2.506512 5.492529
H	-5.264788 -5.908671 -2.530804
H	-7.693345 -8.678754 -3.803721
H	-13.429557 -3.179101 -3.691318
H	-5.826619 5.050672 -3.459562
H	-9.365397 7.848186 -3.850704
H	-13.655034 4.701913 -0.054695
H	6.409360 -2.433676 5.980773
H	6.462036 -4.385660 4.846154
H	6.000895 -4.688458 -5.480416
H	7.045064 -2.976222 -5.839015
H	8.112885 -9.148586 -0.409433
H	11.694482 4.428091 1.512685
H	6.409913 8.149493 -2.075023
H	5.611477 7.448675 0.078766
H	11.076131 2.370518 1.813408
H	1.828095 -3.643096 -5.355877
H	3.175172 -3.421798 -4.485960
O	2.185970 -3.493585 -4.466467
H	5.093639 -0.672427 2.671504
H	6.623582 -0.739784 2.112182
O	5.916697 -1.235863 2.555964
H	3.091359 0.509895 2.346490
H	3.287448 -0.003041 3.855998
O	3.748924 0.178601 3.000222
H	-2.434823 5.129814 -4.221431
H	-3.570997 4.510345 -3.255231
O	-2.603462 4.677426 -3.379797
H	8.167465 -5.636971 4.700389
H	8.327201 -3.977423 4.741708
O	7.746238 -4.778403 4.553285
H	2.166947 -0.155790 5.923642
H	2.714209 -1.526737 5.221425
O	2.232389 -0.650001 5.089420
H	2.142978 3.654094 -3.027149
H	2.536903 5.247678 -2.890677
O	1.825189 4.577645 -2.976627
H	-2.214571 -1.343478 4.847360
H	-2.847225 0.142302 4.989252
O	-2.056123 -0.394321 4.724444
 
