XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	0.271669 1.796229 0.030638
Fe	-0.007647 -1.423811 1.168379
Fe	-0.454842 -0.805989 -2.071254
C	5.584257 1.916459 2.844649
C	5.991590 1.552670 -2.903357
C	4.772646 -3.940101 0.447504
C	-2.939219 0.998817 2.739446
C	-3.883744 -2.640123 -0.538916
C	-3.604788 2.055995 -1.865742
C	4.263754 1.764859 2.403089
C	4.632646 1.235099 -3.024807
C	3.401653 -3.766414 0.238384
C	-3.580041 -0.143347 3.240862
C	-4.549912 -2.564943 -1.770714
C	-4.039798 3.161129 -1.120474
C	3.815586 0.474101 2.084681
C	3.731781 1.800818 -2.110668
C	2.993305 -2.971780 -0.842480
C	-4.910092 -0.025818 3.666519
C	-5.906271 -2.901470 -1.815776
C	-5.381220 3.549823 -1.227438
C	4.660262 -0.641026 2.183314
C	4.173446 2.646866 -1.084721
C	3.917478 -2.411867 -1.734129
C	-5.588180 1.200073 3.599062
C	-6.587992 -3.310230 -0.656680
C	-6.274822 2.852249 -2.052899
C	6.005293 -0.484489 2.597242
C	5.543859 2.972681 -0.965274
C	5.305053 -2.608696 -1.537565
C	-4.957688 2.342817 3.054689
C	-5.919067 -3.371610 0.588990
C	-5.849902 1.709908 -2.773520
C	6.443803 0.815031 2.941475
C	6.445795 2.416826 -1.897612
C	5.717084 -3.362255 -0.414433
C	-3.616204 2.221353 2.628913
C	-4.549416 -3.023987 0.629701
C	-4.490737 1.328215 -2.671864
C	6.121458 3.234994 3.236832
C	6.996971 1.000790 -3.834287
C	5.265933 -4.662462 1.635946
C	-1.548856 0.891145 2.248994
C	-2.459221 -2.251033 -0.466349
C	-2.189962 1.640049 -1.757039
C	2.417526 0.312452 1.624447
C	2.288023 1.478941 -2.242299
C	1.570117 -2.613666 -0.955490
C	-5.599182 -1.240073 4.143914
C	-6.620054 -2.732060 -3.112831
C	-5.831508 4.696856 -0.415036
H	3.591741 2.610637 2.330794
H	4.271818 0.589930 -3.816536
H	2.673696 -4.197663 0.912020
H	-3.065991 -1.095874 3.277330
H	-4.024577 -2.247103 -2.663201
H	-3.351616 3.702062 -0.482752
H	4.269059 -1.619989 1.924797
H	3.449736 3.045985 -0.380441
H	3.552563 -1.798578 -2.553523
H	-6.616518 1.254945 3.942472
H	-7.656650 -3.516332 -0.686266
H	-7.306119 3.185340 -2.117312
H	7.460879 0.978918 3.288698
H	7.507026 2.646642 -1.847274
H	6.774671 -3.500420 -0.204847
H	-3.098878 3.075765 2.204282
H	-4.012200 -3.039583 1.572823
H	-4.125892 0.466064 -3.221413
H	0.654684 4.446097 -0.288617
H	0.347244 -3.691100 2.650744
H	-0.669866 -0.293770 -4.698376
H	-0.201737 4.210915 1.081352
H	-0.389802 -2.576896 3.596618
H	0.836438 -0.134464 -4.002704
N	6.874677 -1.548464 2.673810
N	5.988229 3.816745 0.028210
N	6.227950 -2.071089 -2.401705
N	-5.630325 3.536985 2.934591
N	-6.573919 -3.740676 1.741874
N	-6.726139 0.990000 -3.547594
O	7.218233 3.445511 3.767393
O	8.172603 1.366135 -3.939462
O	6.395068 -4.508214 2.138080
O	-1.018777 1.881751 1.624861
O	-1.898881 -2.110151 0.673886
O	-1.787635 0.604687 -2.432668
O	5.259963 4.286080 2.936896
O	6.494414 -0.038156 -4.611935
O	4.344550 -5.513446 2.186733
O	-0.911534 -0.229817 2.434673
O	-1.838400 -2.038356 -1.596722
O	-1.406786 2.305489 -0.987875
O	1.875268 -0.861051 1.630882
O	1.452082 2.113964 -1.447350
O	1.140098 -2.001116 -2.003369
O	-6.792981 -0.977095 4.763713
O	-7.665859 -3.583971 -3.369839
O	-7.064296 5.172447 -0.777991
O	1.791554 1.370196 1.226874
O	1.898102 0.622778 -3.089766
O	0.785559 -2.855319 0.057690
O	-5.183830 -2.407348 4.002280
O	-6.330354 -1.860997 -3.940021
O	-5.191215 5.204490 0.526657
O	-0.072946 -0.120531 -0.324378
O	0.421620 3.840391 0.434135
O	-0.005987 -2.791513 2.731621
O	-0.035012 -0.634403 -4.048241
H	4.711298 -5.969538 2.973938
H	5.608400 5.126376 3.303168
H	7.150397 -0.315855 -5.285720
H	-7.225454 -1.795807 5.084246
H	-7.330284 5.940823 -0.230582
H	-7.710393 -4.352074 -2.766623
H	-7.681747 1.291339 -3.651145
H	-6.474600 0.081533 -3.923269
H	-6.569971 3.629905 3.285059
H	-5.258614 4.291931 2.370976
H	-7.533641 -4.044263 1.720437
H	-6.107903 -3.655376 2.636833
H	5.376405 4.132985 0.766709
H	6.965969 4.048946 0.100293
H	5.959624 -1.500078 -3.192234
H	7.213708 -2.200843 -2.238675
H	6.614802 -2.499206 2.443015
H	7.814678 -1.404846 3.007175
 
