XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	0.157880 1.863378 0.630127
Fe	-0.043299 -1.469195 1.212597
Fe	-0.063868 -0.322446 -1.982396
C	5.613903 1.898380 2.666619
C	5.619325 1.561999 -3.086732
C	4.818535 -3.975528 0.455256
C	-3.219407 0.571297 2.904577
C	-3.683894 -2.420842 -0.974245
C	-3.406556 2.291478 -1.708946
C	4.242550 1.726941 2.437490
C	4.251147 1.320426 -2.897389
C	3.454137 -3.754602 0.242996
C	-3.831816 -0.656983 3.191618
C	-4.232614 -2.195510 -2.244338
C	-3.954687 3.207173 -0.798751
C	3.758460 0.422444 2.247317
C	3.601903 1.987982 -1.847688
C	3.076638 -2.939026 -0.832603
C	-5.188188 -0.655461 3.545265
C	-5.558255 -2.573302 -2.477770
C	-5.307541 3.546191 -0.927186
C	4.618357 -0.686407 2.267453
C	4.301332 2.848456 -0.992731
C	4.025587 -2.405422 -1.711621
C	-5.918587 0.539982 3.620080
C	-6.329706 -3.163756 -1.460610
C	-6.102908 2.984012 -1.936613
C	6.005996 -0.513812 2.489590
C	5.681121 3.083140 -1.175529
C	5.403586 -2.651495 -1.516033
C	-5.313635 1.773763 3.288784
C	-5.780271 -3.378714 -0.175007
C	-5.564510 2.027399 -2.829880
C	6.483278 0.799989 2.697631
C	6.327475 2.439213 -2.251002
C	5.787823 -3.427039 -0.399752
C	-3.947336 1.768752 2.930747
C	-4.438623 -2.993352 0.052812
C	-4.194474 1.696540 -2.703182
C	6.199457 3.229670 2.918218
C	6.375337 0.918103 -4.179266
C	5.281703 -4.716697 1.644527
C	-1.800223 0.596415 2.489932
C	-2.282678 -2.007689 -0.714547
C	-1.981981 1.918188 -1.564852
C	2.309059 0.239149 1.993319
C	2.162208 1.748325 -1.591730
C	1.669357 -2.511852 -0.951719
C	-5.849239 -1.952565 3.782688
C	-6.135229 -2.269749 -3.816665
C	-5.880792 4.482047 0.059260
H	3.561240 2.568017 2.426769
H	3.697773 0.654256 -3.547625
H	2.710016 -4.157945 0.916238
H	-3.275992 -1.583581 3.116166
H	-3.636568 -1.736291 -3.023548
H	-3.343341 3.637816 -0.015436
H	4.199975 -1.675136 2.105894
H	3.768126 3.325162 -0.176543
H	3.691383 -1.765076 -2.522208
H	-6.965813 0.502747 3.903623
H	-7.379448 -3.401773 -1.625332
H	-7.147096 3.271864 -2.010130
H	7.538220 0.977990 2.890656
H	7.384159 2.605094 -2.443766
H	6.838894 -3.601465 -0.185632
H	-3.451060 2.696129 2.663340
H	-3.991620 -3.131337 1.032327
H	-3.745425 0.972837 -3.375999
H	0.684286 4.527531 0.768945
H	0.237052 -3.887721 2.472354
H	-0.735770 -0.193507 -4.610325
H	-0.435316 4.179234 1.908266
H	-0.579198 -2.869937 3.463744
H	0.400908 -1.363247 -4.451146
N	6.882680 -1.575362 2.511743
N	6.364466 3.919820 -0.320670
N	6.332069 -2.127514 -2.385119
N	-6.031226 2.948533 3.304008
N	-6.520623 -3.934659 0.844214
N	-6.345547 1.431992 -3.790997
O	7.342518 3.456363 3.332101
O	7.483214 1.262752 -4.603031
O	6.410017 -4.594685 2.157327
O	-1.316471 1.690759 2.007836
O	-1.843659 -2.060039 0.495751
O	-1.469787 1.043956 -2.375512
O	5.328820 4.278862 2.626611
O	5.721944 -0.195173 -4.708572
O	4.332740 -5.545174 2.183517
O	-1.095162 -0.488854 2.587729
O	-1.580506 -1.599756 -1.716034
O	-1.305371 2.462848 -0.614597
O	1.822880 -0.949750 1.866456
O	1.601502 2.410822 -0.628632
O	1.304286 -1.820051 -1.976493
O	-7.074847 -1.835191 4.385577
O	-7.136320 -3.093469 -4.271995
O	-7.124920 4.943727 -0.286703
O	1.576520 1.302482 1.888997
O	1.533178 0.882183 -2.305835
O	0.859059 -2.779248 0.027745
O	-5.387153 -3.066121 3.463460
O	-5.770408 -1.319650 -4.519244
O	-5.331968 4.833775 1.122037
O	0.016849 0.027314 -0.063323
O	0.238392 3.844676 1.294717
O	-0.115178 -2.996847 2.620956
O	-0.139884 -0.682581 -4.021534
H	4.678523 -6.009051 2.975654
H	5.703192 5.125760 2.951094
H	6.191854 -0.519614 -5.506390
H	-7.488269 -2.710008 4.540614
H	-7.473709 5.572777 0.378956
H	-7.239590 -3.915504 -3.753082
H	-7.310068 1.700532 -3.901814
H	-6.025283 0.608150 -4.288745
H	-6.990964 2.956678 3.608892
H	-5.658790 3.785748 2.873106
H	-7.460450 -4.259537 0.687107
H	-6.135210 -3.987467 1.779219
H	5.900386 4.311937 0.485261
H	7.349943 4.090764 -0.437542
H	6.038934 -1.558815 -3.168566
H	7.317682 -2.271023 -2.236926
H	6.596682 -2.537450 2.386765
H	7.855453 -1.417715 2.721755
 
