XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	0.284634 1.575766 -0.281698
Fe	-0.027083 -1.565911 1.095875
Fe	-0.590158 -1.077817 -2.141633
C	5.367035 1.957152 2.959806
C	6.195941 1.713942 -2.683620
C	4.812421 -3.887553 0.429037
C	-2.857299 1.058419 2.613609
C	-3.951861 -2.741337 -0.467485
C	-3.678636 1.928124 -1.917020
C	4.089710 1.750932 2.423384
C	4.900903 1.272957 -2.976843
C	3.438322 -3.786488 0.195030
C	-3.521476 -0.036031 3.186057
C	-4.656088 -2.612329 -1.673819
C	-3.950418 3.100134 -1.197143
C	3.732478 0.448630 2.046782
C	3.844139 1.713894 -2.166969
C	3.006350 -3.014740 -0.893788
C	-4.813879 0.160657 3.690872
C	-6.040008 -2.813799 -1.658576
C	-5.251689 3.617499 -1.236684
C	4.622080 -0.626156 2.182827
C	4.064877 2.579726 -1.086435
C	3.914817 -2.406178 -1.771550
C	-5.431400 1.418854 3.634641
C	-6.710222 -3.145917 -0.468824
C	-6.259637 2.991223 -1.985072
C	5.928501 -0.412417 2.685129
C	5.370240 3.046971 -0.807809
C	5.307836 -2.528046 -1.546640
C	-4.777701 2.514432 3.024733
C	-6.001866 -3.256818 0.751076
C	-5.995104 1.791530 -2.688410
C	6.275599 0.899173 3.086511
C	6.432376 2.596499 -1.621943
C	5.738944 -3.258845 -0.415609
C	-3.476034 2.311976 2.514710
C	-4.605134 -3.043311 0.732350
C	-4.681655 1.266823 -2.637975
C	5.804880 3.292103 3.415956
C	7.357426 1.267607 -3.481457
C	5.322284 -4.578648 1.628722
C	-1.505503 0.864579 2.046898
C	-2.498699 -2.472611 -0.450659
C	-2.311288 1.368964 -1.883201
C	2.380898 0.229718 1.485848
C	2.480610 1.242025 -2.495878
C	1.565243 -2.735454 -1.021115
C	-5.527665 -1.005207 4.247375
C	-6.799742 -2.568416 -2.916343
C	-5.536382 4.824093 -0.436966
H	3.381583 2.563744 2.323587
H	4.699539 0.629276 -3.823903
H	2.722393 -4.255458 0.856290
H	-3.055072 -1.013074 3.217550
H	-4.139195 -2.345605 -2.587880
H	-3.172792 3.590121 -0.624431
H	4.298893 -1.616980 1.880123
H	3.226840 2.884016 -0.465838
H	3.534339 -1.816804 -2.602314
H	-6.430787 1.536006 4.041944
H	-7.794268 -3.245404 -0.454577
H	-7.253556 3.427581 -2.003611
H	7.258672 1.105844 3.502123
H	7.451443 2.925755 -1.435119
H	6.798566 -3.338650 -0.186582
H	-2.946564 3.129837 2.036569
H	-4.034468 -3.095827 1.654176
H	-4.445621 0.346575 -3.162998
H	0.505292 4.217727 -0.806032
H	0.390069 -3.732816 2.713245
H	-0.450857 -0.008724 -4.533826
H	-0.092417 4.015382 0.692966
H	-0.353076 -2.573853 3.595152
H	1.121829 -0.076495 -3.782723
N	6.843574 -1.434027 2.790949
N	5.608855 3.926396 0.225180
N	6.224702 -1.943329 -2.386499
N	-5.388486 3.743204 2.922666
N	-6.644767 -3.542556 1.934036
N	-6.976304 1.146441 -3.399740
O	6.873023 3.552869 3.981948
O	8.507898 1.712298 -3.401491
O	6.430540 -4.359080 2.153179
O	-0.985466 1.793166 1.323194
O	-1.908525 -2.296589 0.672840
O	-2.109278 0.195974 -2.396810
O	4.880128 4.292970 3.138960
O	7.039169 0.239325 -4.358043
O	4.441254 -5.480638 2.163011
O	-0.897463 -0.262292 2.279787
O	-1.878848 -2.387613 -1.597753
O	-1.367988 2.057093 -1.335821
O	1.854255 -0.947354 1.530119
O	1.459766 1.690132 -1.808226
O	1.099223 -2.174188 -2.082214
O	-6.674281 -0.668176 4.918821
O	-7.919321 -3.334549 -3.130728
O	-6.736374 5.411177 -0.741459
O	1.779095 1.250538 0.966550
O	2.332553 0.417711 -3.462334
O	0.796736 -2.988989 0.004060
O	-5.169524 -2.193403 4.128791
O	-6.490382 -1.702281 -3.741646
O	-4.793113 5.289126 0.450529
O	-0.137461 -0.332622 -0.449489
O	0.469083 3.653597 -0.015080
O	0.013544 -2.839257 2.736647
O	0.097843 -0.433592 -3.856088
H	4.818440 -5.915806 2.957095
H	5.168679 5.142008 3.535617
H	7.804461 0.020307 -4.930314
H	-7.122032 -1.455522 5.292632
H	-6.891841 6.215740 -0.203617
H	-7.989749 -4.108591 -2.537493
H	-7.901644 1.537285 -3.471547
H	-6.810599 0.225610 -3.791405
H	-6.295837 3.899119 3.330747
H	-4.994644 4.470441 2.338462
H	-7.630016 -3.749198 1.952611
H	-6.147959 -3.460524 2.812434
H	4.898935 4.156736 0.904227
H	6.544002 4.255652 0.405171
H	5.957911 -1.357382 -3.163856
H	7.211050 -2.024510 -2.198323
H	6.644165 -2.389693 2.519336
H	7.754835 -1.252527 3.180889
 
