XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Al	-4.206261 0.862531 -2.058044
Al	-2.463234 -0.509894 0.535589
Al	3.967788 -2.276253 1.301881
Al	0.736405 -1.437885 1.022951
O	-4.176126 -0.131395 1.270992
O	5.758052 -2.604371 0.514583
O	-1.803639 6.203872 1.347135
O	2.789903 -8.531827 -2.877274
O	-0.065680 6.562343 3.294968
O	-2.324261 -1.783809 1.942031
O	3.868497 -0.976491 -0.080523
O	-2.705633 0.717373 -0.854169
O	4.386072 -3.536656 2.689886
H	4.292570 -4.497432 2.649294
O	2.335534 4.840954 -4.166457
O	-3.109654 -1.880678 -0.668897
O	4.733240 -0.949404 2.420448
O	-0.718113 -0.958062 -0.019261
O	2.262261 -1.948908 1.996027
O	-3.196284 1.510838 -3.520419
O	-2.688105 -6.868543 -5.128972
O	4.802832 4.341017 6.707771
O	3.268416 -3.695402 0.194240
O	-1.633917 0.964081 1.598268
O	-5.725813 -5.141333 5.233986
O	6.573543 3.003547 -2.958179
O	1.022760 6.499162 -5.078889
O	-4.022577 -0.983078 -2.553620
O	5.198394 -1.956156 4.399823
O	1.201926 -2.819954 -0.244671
O	0.322968 -0.021106 2.241557
O	-4.090751 -6.581617 5.987883
O	5.026449 4.428549 -3.865122
O	0.655049 -8.588492 -3.722812
O	1.892432 6.048187 4.334977
O	-0.247859 -2.689516 2.074389
O	1.752598 -0.182098 0.010460
N	0.405666 -4.961364 -1.629752
N	1.376639 2.253576 3.119310
N	-2.144028 -5.347049 4.611458
N	2.965569 2.603653 -2.659446
H	-0.373308 -4.295913 -1.514216
H	2.046572 1.478899 3.152182
H	-1.829158 -6.137560 5.155984
H	2.399024 3.247889 -3.237491
N	0.193225 -6.070738 -2.357850
N	1.775838 3.461913 3.542759
N	-1.276256 -4.633135 3.867655
N	2.331201 1.675552 -1.938298
N	0.341513 3.313508 -3.559381
N	-2.220862 -4.049036 -2.297820
N	3.972880 1.333751 3.876461
N	-0.851654 2.714094 -3.376602
N	-2.288933 -5.052693 -3.200477
N	4.100995 2.402193 4.690269
H	-0.934163 1.776944 -3.002597
H	-1.572612 -5.790231 -3.165390
H	3.466758 3.197553 4.521925
C	-6.768000 0.232892 2.803183
C	6.434424 -1.154387 -1.970472
C	-3.192819 4.986391 -0.836432
H	-6.106099 -0.087734 3.589602
H	5.361698 -1.260998 -1.995710
H	-3.096731 4.219243 -0.089252
C	-5.261064 0.198207 0.663645
C	6.876501 -2.093094 0.349520
C	-2.074160 7.025782 0.296056
C	2.091150 -3.737831 -0.342444
C	-0.466660 0.999293 2.117392
C	-4.545474 -5.497655 5.249974
C	5.275633 3.429653 -3.170695
C	1.122564 5.400449 -4.523584
C	-3.473434 -1.946541 -1.895114
C	4.951873 -0.908803 3.703798
C	1.517992 -8.017540 -3.049239
C	0.785377 5.710635 3.618828
C	-1.498398 -2.659932 2.376719
C	2.957258 -0.104430 -0.394582
C	2.345543 -6.042225 -1.579502
C	-0.359168 3.575512 2.705084
C	-3.406627 -3.784674 3.672925
C	4.589574 1.519408 -1.593881
H	3.366576 -6.331175 -1.396018
H	-1.309485 3.971486 2.381283
H	-4.222234 -3.153714 3.359335
H	5.548046 1.224057 -1.205679
C	0.032514 4.496322 -4.155424
C	-3.237690 -3.203678 -2.631872
C	4.858908 0.412534 4.350003
C	-1.907982 3.457143 -3.833804
C	-3.312386 -4.877585 -4.095684
C	5.039537 2.195148 5.668834
C	1.376561 -6.744203 -2.335831
C	0.719288 4.287215 3.293064
C	-2.047633 -3.671037 3.287969
C	3.318503 0.998446 -1.278168
C	1.688675 -4.894717 -1.140948
C	0.095912 2.260083 2.620890
C	-3.440221 -4.878516 4.529555
C	4.332250 2.556491 -2.491075
O	7.737481 -2.070609 1.402291
O	-4.355586 2.654140 -1.599065
O	-5.384350 0.360875 -0.603373
O	-5.851814 1.075426 -3.132480
O	5.641577 0.054830 -4.545923
O	-1.738021 8.222219 0.229968
O	-8.218617 0.211526 5.224233
C	-3.295644 2.877422 -3.771259
C	-3.590193 -5.827360 -5.169767
C	5.339415 3.225780 6.658001
C	-8.136426 0.588605 2.914905
C	-6.472527 0.392342 1.455127
C	7.274983 -1.525260 -0.925590
C	7.282450 -0.550119 -2.928511
C	-2.791329 6.312646 -0.756620
C	-3.789113 4.854293 -2.109568
C	-1.365471 4.633170 -4.345538
C	-3.941373 -3.679827 -3.760829
C	5.541039 0.905391 5.484666
C	-4.266263 3.540162 -2.644708
H	-5.996273 0.556182 -3.937098
C	6.826590 0.051982 -4.191402
C	-8.967542 0.594753 4.121619
O	-3.956491 3.165229 -5.044344
O	-4.492693 -5.733439 -6.008216
O	6.303250 2.811256 7.546723
N	-8.660185 0.953180 1.708319
N	-7.632475 0.822389 0.851159
N	8.558553 -1.154289 -1.311565
N	8.581791 -0.568974 -2.529052
N	-3.164168 6.902228 -1.941979
N	-3.774249 6.026374 -2.789652
H	-1.899142 5.462653 -4.777418
H	-4.780247 -3.217705 -4.253499
H	6.284450 0.404270 6.081754
O	-5.612370 3.636985 -3.262067
O	7.836228 0.602851 -4.929252
O	-10.163972 0.885734 4.211863
H	-7.730008 1.047360 -0.131329
H	9.445668 -1.346469 -0.868091
H	-3.018029 7.863476 -2.212841
H	7.489399 0.977864 -5.766697
H	7.214597 3.607928 -3.387588
H	3.142932 5.351395 -4.384834
H	2.887153 -9.381513 -3.355845
H	-2.842674 -7.527089 -5.836575
H	-4.821296 -7.011928 6.478116
H	-8.777013 0.210244 6.029286
H	6.488892 3.505933 8.212867
H	1.913298 7.008658 4.532276
H	-1.225441 6.576641 2.070235
H	8.501540 -1.465408 1.332585
H	4.837774 -3.098563 3.531225
H	-3.490981 2.681450 -5.752857
H	-5.506800 3.990360 -4.172594
H	2.068418 -2.233258 2.903066
H	-0.535973 -0.759754 -0.950467
H	-2.378383 1.620300 -0.696455
H	-5.996387 2.082421 -3.249402
 
