XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	-0.278990 -0.916228 -1.706973
Fe	-0.392407 2.000766 -0.016558
Fe	-0.271919 -0.946277 1.625542
C	5.141051 0.217372 -3.415875
C	7.272779 -2.849441 1.732877
C	4.570943 3.585676 1.623861
C	-3.708777 1.360874 -2.469100
C	-3.762620 1.072246 2.590280
C	-3.750657 -2.840915 -0.179901
C	3.769492 0.246700 -3.145299
C	5.871502 -2.833560 1.657424
C	3.251180 3.155493 1.783660
C	-4.365041 2.418870 -1.821702
C	-4.215018 0.005137 3.380301
C	-4.309822 -3.006655 -1.456199
C	3.288834 1.228324 -2.265191
C	5.280110 -2.438933 0.444924
C	3.022103 1.789000 2.006431
C	-5.741651 2.571014 -2.031402
C	-5.543863 0.020452 3.816518
C	-5.627553 -3.474178 -1.545035
C	4.142164 2.193659 -1.707121
C	6.056239 -2.074896 -0.661874
C	4.078563 0.876813 2.133084
C	-6.448734 1.696095 -2.869466
C	-6.404764 1.078932 3.479776
C	-6.368782 -3.779507 -0.393951
C	5.525915 2.182363 -2.004615
C	7.470436 -2.079066 -0.584928
C	5.416464 1.319438 2.000691
C	-5.796417 0.603766 -3.488563
C	-5.953131 2.145726 2.666743
C	-5.816617 -3.583826 0.895202
C	6.011751 1.157807 -2.849896
C	8.062668 -2.475113 0.636902
C	5.642369 2.686941 1.725004
C	-4.407367 0.452823 -3.277478
C	-4.611867 2.122042 2.222971
C	-4.488625 -3.104649 0.982813
C	5.721133 -0.849273 -4.255340
C	7.976905 -3.258611 2.971980
C	4.867564 4.975681 1.227420
C	-2.270644 1.154856 -2.226404
C	-2.379217 1.048158 2.071243
C	-2.363948 -2.354185 -0.065739
C	1.862724 1.173097 -1.885684
C	3.800758 -2.414906 0.328642
C	1.635877 1.300148 1.961249
C	-6.442060 3.645750 -1.301199
C	-6.050603 -1.163900 4.565139
C	-6.223860 -3.607914 -2.889632
H	3.099742 -0.489578 -3.569345
H	5.261450 -3.131444 2.500541
H	2.423791 3.845490 1.691802
H	-3.826819 3.084859 -1.158285
H	-3.552814 -0.815456 3.629521
H	-3.736505 -2.781639 -2.347668
H	3.725650 2.937424 -1.035323
H	5.550401 -1.785204 -1.575751
H	3.854184 -0.172547 2.306875
H	-7.514130 1.847892 -3.012529
H	-7.452128 1.054555 3.775850
H	-7.382219 -4.153544 -0.502217
H	7.074084 1.091728 -3.070811
H	9.144185 -2.508195 0.744070
H	6.653785 3.052494 1.571385
H	-3.869485 -0.369533 -3.738830
H	-4.237879 2.912703 1.580279
H	-4.033188 -2.943141 1.954826
H	1.976582 -2.350435 -1.288572
H	-0.120471 4.664428 0.554427
H	0.337713 -3.410607 1.827528
H	0.607225 -3.337070 -1.572319
H	-1.063565 4.495670 -0.772173
H	2.037980 -2.541296 1.548448
N	6.393304 3.121916 -1.494893
N	8.246957 -1.710816 -1.658627
N	6.467666 0.445069 2.114426
N	-6.490297 -0.292741 -4.265876
N	-6.789724 3.172187 2.293181
N	-6.540670 -3.848125 2.031297
O	6.916769 -1.200425 -4.227835
O	9.206625 -3.281240 3.118602
O	5.898548 5.329595 0.625126
O	-1.722418 0.050607 -2.622534
O	-2.061945 1.870723 1.133518
O	-1.885020 -2.060361 1.097676
O	4.812926 -1.458751 -5.072016
O	7.113212 -3.611557 3.983130
O	3.872294 5.865819 1.535785
O	-1.599559 2.061664 -1.584986
O	-1.549194 0.172729 2.557919
O	-1.658059 -2.222419 -1.149234
O	1.360993 2.042729 -1.077329
O	3.254342 -2.256735 -0.813765
O	1.371639 0.060918 2.192439
O	-7.709426 3.879193 -1.765749
O	-7.014290 -0.937433 5.516923
O	-7.395923 -4.319066 -2.895803
O	1.155232 0.192576 -2.368799
O	3.148207 -2.556692 1.455629
O	0.701472 2.137136 1.597370
O	-5.971879 4.286668 -0.340661
O	-5.671002 -2.319769 4.348745
O	-5.750373 -3.126317 -3.936044
O	-0.294583 0.001111 -0.043328
O	0.965546 -2.436763 -1.635812
O	-0.536666 4.061596 -0.081481
O	0.750884 -2.539556 1.703304
H	4.111788 6.774175 1.253130
H	5.224750 -2.176726 -5.598027
H	7.603702 -3.883829 4.786785
H	-8.150621 4.603818 -1.275228
H	-7.761076 -4.405482 -3.801294
H	-7.123531 0.004551 5.755169
H	-7.470451 -4.230488 1.971863
H	-6.186294 -3.583791 2.944060
H	-7.468796 -0.151758 -4.458630
H	-6.078784 -1.181903 -4.523064
H	-7.733026 3.225284 2.641346
H	-6.490293 3.845196 1.597912
H	7.841572 -1.505021 -2.567546
H	9.250106 -1.788148 -1.600329
H	6.311354 -0.546750 2.219384
H	7.416450 0.754792 1.980255
H	6.103292 3.869722 -0.877968
H	7.363670 3.109364 -1.765937
 
