XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	-0.423088 1.149600 -0.684368
Fe	-0.011742 -0.796398 2.123566
Fe	0.227523 -2.223095 -0.937216
C	4.582034 3.843375 0.661726
C	8.670428 -0.090622 5.920185
C	5.426486 -0.861065 -3.235622
C	6.984023 6.755801 -2.918113
C	8.885730 -4.948355 -3.506444
C	5.602348 -2.445490 3.087406
C	-9.347769 5.238797 -0.886284
C	-3.158724 2.138983 2.403832
C	-3.009314 -3.877419 1.056037
C	-8.757645 0.219020 1.556670
C	-9.758703 -4.420631 -0.876978
C	-3.512939 -0.619606 -2.762407
C	3.272401 3.339871 0.671276
C	10.000347 -0.343181 5.556199
C	4.058438 -1.004963 -2.955662
C	8.344944 7.018464 -3.139826
C	10.284623 -4.865927 -3.448247
C	4.223391 -2.334159 2.846865
C	-9.043786 5.480114 -2.238655
C	-3.181674 2.198172 3.796357
C	-3.084676 -4.916785 0.115778
C	-8.669850 1.076336 2.664156
C	-9.762613 -5.811313 -1.076415
C	-3.858027 0.618426 -3.338027
C	2.971483 2.217967 1.459068
C	10.461464 0.049640 4.289526
C	3.314244 0.112100 -2.552443
C	9.223193 5.949472 -3.373255
C	10.902392 -4.400371 -2.276162
C	3.723946 -2.598876 1.561720
C	-7.713383 5.444331 -2.667870
C	-4.228585 2.852125 4.458991
C	-4.320838 -5.523099 -0.150527
C	-7.994281 0.649300 3.818988
C	-8.713720 -6.416656 -1.790759
C	-5.164882 0.842928 -3.779705
C	3.964131 1.619388 2.245452
C	9.600224 0.679334 3.380228
C	3.924730 1.372553 -2.468679
C	8.751670 4.626865 -3.376278
C	10.131603 -4.010066 -1.170913
C	4.601188 -2.961706 0.526390
C	-6.686971 5.185393 -1.753413
C	-5.202129 3.531824 3.704249
C	-5.494474 -5.056925 0.468693
C	-7.362710 -0.604737 3.853086
C	-7.672576 -5.630056 -2.308543
C	-6.139467 -0.148560 -3.615264
C	5.274565 2.105355 2.201371
C	8.270779 0.915431 3.750041
C	5.281193 1.513018 -2.780577
C	7.391688 4.378360 -3.150020
C	8.734085 -4.077004 -1.246081
C	5.970387 -3.067532 0.776578
C	-6.995693 4.876233 -0.427874
C	-5.135830 3.511639 2.301526
C	-5.411382 -3.998528 1.377548
C	-7.432489 -1.438104 2.733723
C	-7.691343 -4.241708 -2.119946
C	-5.789724 -1.372238 -3.030440
C	5.592689 3.217953 1.405896
C	7.809988 0.546435 5.020869
C	6.047412 0.389785 -3.135857
C	6.504031 5.443687 -2.944863
C	8.114430 -4.559115 -2.405677
C	6.479367 -2.801025 2.057415
C	-8.331495 4.904647 0.014372
C	-4.139792 2.772627 1.648689
C	-4.162047 -3.444814 1.717896
C	-8.156303 -1.040704 1.596749
C	-8.734872 -3.633571 -1.412887
C	-4.472185 -1.623026 -2.609608
C	4.947065 5.062799 -0.104946
C	8.086267 -0.571456 7.202710
C	6.242657 -2.021472 -3.666064
C	6.027048 7.827939 -2.596724
C	8.158099 -5.360515 -4.734646
C	6.199307 -2.185207 4.421647
C	-10.790256 5.211503 -0.488897
C	-2.138403 1.312618 1.729557
C	-1.732808 -3.113600 1.157004
C	-9.282663 0.722323 0.251736
C	-10.799299 -3.734902 -0.085469
C	-2.137861 -0.781161 -2.231059
C	1.625304 1.607032 1.451398
C	11.873764 -0.242107 3.952959
C	1.892704 -0.029798 -2.165581
C	10.651845 6.264970 -3.606436
C	12.382861 -4.338962 -2.262941
C	2.288341 -2.456482 1.249432
C	-7.366947 5.418852 -4.108165
C	-4.312685 2.633988 5.936047
C	-4.412175 -6.513237 -1.246330
C	-7.812793 1.598888 4.932087
C	-8.783895 -7.904133 -2.000257
C	-5.569454 2.132047 -4.388120
H	2.499603 3.821867 0.083498
H	10.694134 -0.881234 6.198651
H	3.583970 -1.975278 -3.043072
H	8.726045 8.034367 -3.127075
H	10.928612 -5.113752 -4.289629
H	3.554156 -2.042065 3.648453
H	-9.846634 5.633239 -2.953120
H	-2.396974 1.696386 4.344567
H	-2.188501 -5.209386 -0.420023
H	-9.077728 2.081112 2.615726
H	-10.565718 -6.428399 -0.686601
H	-3.094091 1.382935 -3.424045
H	3.727962 0.770828 2.877512
H	9.952234 0.970985 2.397458
H	3.349347 2.243282 -2.174163
H	9.431037 3.799126 -3.546712
H	10.603520 -3.649430 -0.263608
H	4.219340 -3.158361 -0.469145
H	-5.657938 5.156220 -2.091870
H	-6.016732 4.077603 4.166478
H	-6.477371 -5.421073 0.184113
H	-6.757368 -0.897996 4.702608
H	-6.860423 -6.058831 -2.888752
H	-7.168919 0.045381 -3.891325
H	6.600883 3.620667 1.385549
H	6.775140 0.738625 5.284827
H	7.104480 0.508838 -3.348959
H	5.449975 5.227440 -2.816867
H	7.032180 -4.624629 -2.429102
H	7.544484 -2.864231 2.247974
H	-8.538849 4.573008 1.027025
H	-4.142613 2.648535 0.573917
H	-4.151370 -2.624492 2.424541
H	-8.119818 -1.679877 0.722613
H	-8.729809 -2.555753 -1.295597
H	-4.236830 -2.557962 -2.111583
H	-2.044293 3.223803 -1.461950
H	-0.852588 -0.596685 4.774534
H	-0.438043 -4.271807 -2.506508
H	-0.429197 3.706999 -1.488735
H	0.555202 -1.472031 4.640628
H	1.178622 -3.825557 -2.806941
N	6.183048 1.447993 3.067400
N	7.423260 1.535304 2.778892
N	5.772876 2.846430 -2.736382
N	6.970016 3.015756 -3.151062
N	8.002339 -3.642243 -0.100813
N	6.759866 -3.458866 -0.333049
N	-5.911981 4.396998 0.356935
N	-6.176214 4.165498 1.587268
N	-6.609190 -3.298911 1.695554
N	-6.506428 -2.511515 2.694939
N	-6.573231 -3.479797 -2.574539
N	-6.867257 -2.254642 -2.781595
O	6.087199 5.561191 -0.080003
O	6.882993 -0.842013 7.336780
O	7.498347 -2.006686 -3.668719
O	4.856649 7.646851 -2.194518
O	6.988767 -5.014171 -4.972937
O	7.390282 -2.432607 4.684628
O	-11.064007 5.400907 0.852252
O	-2.136306 1.277066 0.442693
O	-1.600665 -2.169598 2.030141
O	-9.902078 -0.155349 -0.559462
O	-10.808680 -2.512946 0.174487
O	-1.693940 -1.940980 -1.883122
O	3.924932 5.583354 -0.829033
O	8.915358 -0.718919 8.273259
O	5.531951 -3.080338 -4.071725
O	6.524649 9.080386 -2.764702
O	8.795662 -6.147347 -5.640390
O	5.341110 -1.636386 5.319119
O	-11.707506 5.025200 -1.284001
O	-1.319778 0.659523 2.472678
O	-0.822390 -3.396638 0.297021
O	-9.078970 1.894298 -0.118849
O	-11.772535 -4.559760 0.369360
O	-1.444962 0.298250 -2.125223
O	1.449585 0.571876 2.197082
O	12.212923 0.160411 2.682949
O	1.281150 1.022093 -1.737188
O	11.414700 5.138873 -3.817580
O	12.883137 -3.817144 -1.094916
O	1.927937 -2.634638 0.024878
O	-6.170528 5.231985 -4.489456
O	-5.319962 3.170879 6.637901
O	-5.399032 -7.481810 -1.107277
O	-7.053433 1.105787 5.939197
O	-7.625339 -8.556197 -2.315812
O	-6.458648 2.212235 -5.258760
O	0.700125 2.093653 0.686865
O	12.684959 -0.783120 4.715723
O	1.336249 -1.194370 -2.238568
O	11.135456 7.403455 -3.617222
O	13.111040 -4.710349 -3.192598
O	1.449447 -2.137230 2.188396
O	-8.377919 5.473393 -4.950628
O	-3.513162 1.857596 6.507230
O	-3.730618 -6.497558 -2.273234
O	-8.268570 2.766374 4.929365
O	-9.844995 -8.521384 -1.896891
O	-4.888696 3.204961 -3.928529
O	-0.064457 -0.637004 0.174665
O	-1.042821 2.966356 -1.369459
O	-0.143465 -0.986406 4.174720
O	0.425046 -3.776595 -2.199552
H	5.812423 -1.385167 6.172667
H	9.823257 -0.381694 8.141396
H	13.155370 -0.029984 2.493343
H	4.200298 6.406723 -1.343288
H	5.877502 9.772808 -2.513586
H	12.352678 5.373868 -3.977230
H	6.091523 -3.851966 -4.431612
H	9.661882 -6.497011 -5.352494
H	13.863444 -3.814848 -1.097589
H	-6.733079 1.773515 6.596075
H	-5.940094 3.968689 6.329276
H	-5.314143 4.114542 -4.228985
H	-7.226334 3.263798 -6.289916
H	-10.305599 5.730153 1.372054
H	-12.462249 -4.087789 0.882758
H	-6.771292 -8.089245 -2.152777
H	-5.672469 -7.631151 -0.179452
H	-10.212129 -1.034675 -0.188777
H	9.873533 -0.889595 -1.795338
H	8.465299 -1.219881 -2.550896
O	8.912095 -0.767998 -1.787488
H	-8.649774 2.324127 -3.367968
H	-8.391422 2.214971 -1.791425
O	-7.966478 2.302683 -2.676337
H	-7.349404 5.595650 6.402611
H	-7.781293 4.157936 5.660305
O	-7.065616 4.753309 6.021223
H	7.999571 -0.465540 -0.418001
H	7.564089 0.577846 0.757123
O	7.410417 -0.301311 0.367741
H	-7.872495 3.871203 -7.696246
H	-8.165488 4.973063 -5.876115
O	-7.777150 3.961626 -6.739370
H	-4.067420 3.942114 -0.952916
H	-3.958452 3.382750 -2.481695
O	-3.468528 3.595495 -1.645634
H	-4.521421 -0.478614 2.122182
H	-4.345324 0.020884 0.589601
O	-4.939651 -0.422576 1.219761
H	-2.199129 -0.924805 6.516578
H	-2.540488 0.602816 6.099450
O	-2.126761 -0.265827 5.804669
H	-2.749907 -1.385985 3.021421
H	-3.296109 -0.664934 4.349907
O	-3.529252 -0.944166 3.439786
H	-2.219760 -3.624567 -2.617594
H	-2.458501 -5.253792 -2.796375
O	-1.826674 -4.502128 -2.809532
 
