XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Fe	0.693088 -0.887535 -1.618633
Fe	0.647700 -0.615450 1.756478
Fe	0.590086 2.197427 -0.181230
C	-4.598096 -3.661555 -1.093294
C	-7.544433 -2.756648 6.071227
C	-4.740540 2.833848 -2.761750
C	-7.459662 -3.959317 -5.494677
C	-7.769618 6.621647 -0.799077
C	-4.730432 0.977122 3.651351
C	8.375113 -6.642720 -4.989742
C	3.267755 -3.814056 0.220327
C	3.726501 2.224715 2.852429
C	8.320940 -2.033469 7.483550
C	8.574286 7.938634 -2.102296
C	3.928580 1.707126 -2.884313
C	-3.262766 -3.234070 -1.032372
C	-8.944361 -2.851412 6.076035
C	-3.382576 2.649374 -2.462927
C	-8.840569 -3.882927 -5.740393
C	-9.172196 6.589479 -0.780951
C	-3.363560 0.908969 3.342132
C	8.689645 -5.600705 -5.879715
C	3.274305 -4.614973 1.373760
C	4.155044 3.538509 2.613573
C	7.755363 -3.317595 7.333585
C	8.014359 8.741154 -1.093482
C	4.497197 0.758841 -3.747295
C	-2.761423 -2.699130 0.164618
C	-9.630693 -3.093821 4.876283
C	-2.801047 1.383441 -2.636592
C	-9.522556 -2.686170 -5.478779
C	-9.837272 5.621699 -0.012824
C	-2.839774 1.730120 2.331325
C	8.047766 -4.358518 -5.773184
C	4.049361 -5.785779 1.401774
C	5.301975 4.021648 3.262557
C	6.585705 -3.482477 6.582472
C	6.856670 8.319989 -0.420216
C	5.732789 1.029887 -4.348866
C	-3.586722 -2.600631 1.293852
C	-8.929630 -3.229446 3.669602
C	-3.569433 0.312305 -3.116453
C	-8.834934 -1.571898 -4.973462
C	-9.110836 4.678704 0.727680
C	-3.674602 2.623983 1.644708
C	7.108108 -4.150151 -4.751511
C	4.859968 -6.113152 0.302142
C	6.028278 3.183942 4.131692
C	5.997097 -2.371464 5.971677
C	6.250923 7.110515 -0.782770
C	6.400946 2.240173 -4.095022
C	-4.918294 -3.027503 1.225542
C	-7.533632 -3.109483 3.670284
C	-4.922972 0.505003 -3.418076
C	-7.457134 -1.660203 -4.731237
C	-7.710381 4.703705 0.685880
C	-5.037227 2.688548 1.959790
C	6.834500 -5.175011 -3.834479
C	4.886506 -5.281424 -0.826681
C	5.594330 1.872211 4.358642
C	6.583631 -1.105182 6.079914
C	6.806224 6.319492 -1.802850
C	5.834871 3.171667 -3.212079
C	-5.432677 -3.555318 0.027210
C	-6.842524 -2.886152 4.868947
C	-5.516403 1.767817 -3.234413
C	-6.765490 -2.850490 -5.001567
C	-7.041337 5.679034 -0.066559
C	-5.573282 1.858094 2.961287
C	7.459830 -6.430177 -3.952768
C	4.069477 -4.140387 -0.879798
C	4.437830 1.396257 3.719523
C	7.751481 -0.922651 6.845475
C	7.976878 6.725818 -2.464794
C	4.593028 2.907359 -2.609203
C	-5.170289 -4.242434 -2.338954
C	-6.750209 -2.457772 7.293779
C	-5.397660 4.159129 -2.586681
C	-6.706317 -5.204962 -5.720925
C	-6.997637 7.588958 -1.625963
C	-5.326681 0.126506 4.718797
C	9.104484 -7.943143 -5.155305
C	2.384938 -2.617415 0.138383
C	2.530982 1.678313 2.159500
C	9.585928 -1.924100 8.280900
C	9.804947 8.344670 -2.826444
C	2.635114 1.415210 -2.228199
C	-1.373518 -2.197745 0.237043
C	-11.109058 -3.191378 4.940162
C	-1.391374 1.158794 -2.260552
C	-10.979533 -2.643175 -5.751425
C	-11.319965 5.636728 -0.025033
C	-1.419628 1.620161 1.941303
C	8.461464 -3.281130 -6.730133
C	4.028002 -6.623629 2.638979
C	5.718262 5.416753 2.951994
C	5.995673 -4.834645 6.365505
C	6.278357 9.230969 0.626165
C	6.317227 -0.007604 -5.218940
H	-2.623895 -3.321060 -1.903756
H	-9.545986 -2.711208 6.972038
H	-2.789153 3.481086 -2.101368
H	-9.385560 -4.738345 -6.126008
H	-9.788238 7.265920 -1.370221
H	-2.718265 0.227574 3.884232
H	9.443617 -5.754651 -6.647042
H	2.673590 -4.337841 2.234386
H	3.609386 4.176687 1.926616
H	8.238351 -4.177180 7.790564
H	8.465594 9.693002 -0.833596
H	3.987934 -0.178421 -3.942841
H	-3.206928 -2.189206 2.222709
H	-9.458552 -3.412947 2.740972
H	-3.128853 -0.670018 -3.248921
H	-9.360175 -0.645529 -4.768747
H	-9.622400 3.927920 1.319571
H	-3.277812 3.262203 0.862605
H	6.592400 -3.205130 -4.604717
H	5.527101 -6.972155 0.299751
H	6.950395 3.491994 4.619984
H	5.100095 -2.490264 5.377389
H	5.343645 6.755621 -0.306351
H	7.356949 2.454091 -4.561450
H	-6.464507 -3.887640 -0.033568
H	-5.760472 -2.820152 4.845663
H	-6.566728 1.922341 -3.461338
H	-5.695786 -2.884851 -4.829728
H	-5.956851 5.689898 -0.066595
H	-6.629472 1.901116 3.208883
H	7.246200 -7.183187 -3.198949
H	4.077401 -3.508404 -1.760809
H	4.118920 0.375164 3.886310
H	8.206567 0.064011 6.879002
H	8.411685 6.117418 -3.251348
H	4.165399 3.630197 -1.923955
H	1.288744 -2.755456 -3.540315
H	1.263631 -1.283991 4.339186
H	1.124025 4.754742 -0.963133
H	-0.011377 -1.890850 -4.032832
H	-0.147233 -2.005282 3.948175
H	-0.187240 4.801657 0.009702
N	-5.642175 -2.895329 2.441908
N	-6.875477 -3.226298 2.408123
N	-5.594542 -0.648270 -3.912124
N	-6.826381 -0.490647 -4.212497
N	-7.028975 3.699665 1.438661
N	-5.773445 3.646567 1.209485
N	5.924991 -4.821348 -2.800026
N	5.785570 -5.678246 -1.861987
N	6.394104 1.045204 5.218959
N	5.902853 -0.129646 5.322843
N	6.090881 5.126504 -2.084379
N	6.595091 4.357993 -2.973237
O	-6.366616 -4.562992 -2.450298
O	-5.597653 -1.997035 7.252779
O	-6.619128 4.334272 -2.745249
O	-5.513269 -5.393432 -5.394692
O	-5.822884 7.390043 -1.975305
O	-6.546756 0.101231 4.960280
O	8.484990 -9.067728 -4.647318
O	2.158565 -2.132049 -1.037805
O	2.180557 0.463252 2.435700
O	9.853995 -0.694183 8.848971
O	10.341725 7.689216 -3.728806
O	2.134099 2.308525 -1.439979
O	-4.262304 -4.385835 -3.336048
O	-7.302514 -2.706116 8.510228
O	-4.536676 5.143384 -2.238612
O	-7.423344 -6.175899 -6.339158
O	-7.598978 8.745167 -2.010709
O	-4.412822 -0.608911 5.394718
O	10.199411 -8.032951 -5.701022
O	1.885510 -2.140233 1.220563
O	1.920039 2.430684 1.320635
O	10.368882 -2.857448 8.430241
O	10.302035 9.545183 -2.386079
O	2.074433 0.279715 -2.462347
O	-0.938853 -1.773795 1.381252
O	-11.676920 -3.413590 3.711810
O	-0.864003 0.000764 -2.505427
O	-11.532962 -1.419420 -5.458211
O	-11.864770 4.640517 0.744651
O	-0.970761 2.431787 1.037025
O	7.688234 -2.140580 -6.745568
O	4.390094 -7.935896 2.530754
O	6.666305 6.018185 3.717974
O	4.839755 -4.738030 5.647824
O	5.423936 8.680847 1.530970
O	7.454034 0.350835 -5.842035
O	-0.656949 -2.179012 -0.833185
O	-11.773828 -3.089751 5.979190
O	-0.744552 2.107217 -1.676428
O	-11.644894 -3.587207 -6.193130
O	-12.007803 6.452828 -0.651573
O	-0.687352 0.708323 2.482432
O	9.451155 -3.366867 -7.451413
O	3.709226 -6.175488 3.744991
O	5.232361 6.054179 2.003800
O	6.497524 -5.893531 6.756433
O	6.545809 10.435849 0.651811
O	5.796608 -1.149791 -5.348437
O	0.624922 0.230046 -0.008576
O	0.669470 -2.032753 -3.355781
O	0.611048 -1.478730 3.648260
O	0.528839 4.268128 -0.370716
H	-4.823232 -1.146159 6.149682
H	-8.162673 -3.169693 8.497056
H	-12.652751 -3.483342 3.772520
H	-4.667766 -4.800349 -4.165504
H	-6.908742 -7.002093 -6.457397
H	-12.493479 -1.406345 -5.652693
H	-4.985654 6.048428 -2.158126
H	-8.478344 8.914049 -1.619322
H	-12.844413 4.670649 0.731647
H	4.456859 -5.573678 5.284907
H	4.491266 -8.277725 1.621347
H	6.805304 -2.129515 -6.269932
H	7.851610 -0.382718 -6.395233
H	7.540114 -8.949774 -4.430586
H	11.109665 9.803630 -2.877344
H	5.430467 7.692226 1.644882
H	6.937793 5.550793 4.530829
H	9.091779 -0.084080 8.875898
 
