XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Al	3.812574 1.945535 -1.987090
Al	2.120742 1.036819 0.795621
Al	-4.366560 -0.096037 2.220008
Al	-1.101703 0.507638 1.374815
O	3.991555 0.956306 1.276560
O	-6.169150 -0.159967 1.707015
O	3.606060 -4.841003 -2.358162
O	-5.684813 7.429854 2.190835
O	2.591762 -6.758991 -0.879014
O	1.872810 1.019028 2.661903
O	-4.098674 -0.284227 0.350023
O	2.644444 0.856953 -0.973583
O	-4.763298 0.069137 4.068402
H	-5.142957 0.851304 4.490129
O	-1.808753 -2.471799 -5.721429
O	2.155413 2.960084 0.621238
O	-4.258979 -2.045583 2.473804
O	0.303809 1.097763 0.366795
O	-2.504724 -0.127595 2.472398
O	2.637686 1.851442 -3.491789
O	-0.344115 9.111979 -0.397960
O	-1.890465 -8.339724 3.548907
O	-4.235767 1.864989 2.051574
O	1.964943 -0.969668 0.811825
O	4.100604 -0.604970 7.910463
O	-6.305843 -3.048575 -4.182506
O	-0.045949 -3.298740 -6.942468
O	2.995157 3.565421 -1.403042
O	-4.501340 -2.287949 4.721245
O	-2.121357 2.109268 1.192496
O	-0.197583 -1.211528 1.512468
O	2.299206 0.122507 9.149677
O	-4.610258 -2.925649 -5.727482
O	-3.828155 8.623049 1.554261
O	0.818370 -7.610789 0.264983
O	-0.346928 1.013278 3.080822
O	-1.940088 -0.170045 -0.293981
N	-2.207735 4.762887 1.310700
N	-0.204329 -3.824629 1.174634
N	0.888117 0.848257 7.012083
N	-3.319708 -1.010204 -4.010738
H	-1.261728 4.433235 1.067314
H	-1.074976 -3.480145 1.595686
H	0.436717 1.017553 7.899702
H	-2.745211 -1.165919 -4.847638
N	-2.443391 6.085697 1.325963
N	-0.115921 -5.129067 0.866538
N	0.273781 1.156494 5.855488
N	-2.806608 -0.349632 -2.962901
N	-0.060403 -1.200970 -4.012737
N	0.434408 5.248187 0.415493
N	-2.632008 -4.343434 2.501852
N	0.858347 -0.262093 -3.652668
N	0.076084 6.533471 0.209178
N	-2.266951 -5.628072 2.697701
H	0.634521 0.410493 -2.879902
H	-0.819160 6.857191 0.605463
H	-1.532773 -6.019062 2.097729
C	6.812003 0.609088 2.432171
C	-6.138074 1.614663 -0.727022
C	4.143984 -2.268062 -3.416741
H	6.228338 0.128055 3.204143
H	-5.489379 2.123103 -0.035264
H	3.992801 -2.164223 -2.356699
C	5.041639 1.363971 0.649622
C	-6.682151 -0.580786 0.576075
C	3.895370 -4.826633 -3.681790
C	-3.233597 2.569626 1.645813
C	0.925938 -1.675984 1.082856
C	2.971815 -0.112851 7.952790
C	-5.098996 -2.595143 -4.632537
C	-0.461082 -2.569540 -6.041210
C	2.287729 3.789698 -0.339456
C	-4.147734 -2.736976 3.583895
C	-4.367729 7.536763 1.787633
C	1.596602 -6.574546 -0.151042
C	0.879026 0.977478 3.471787
C	-3.202797 -0.316278 -0.544653
C	-4.340983 4.941600 1.900732
C	1.837972 -4.041389 0.320585
C	2.371463 0.273752 5.454512
C	-4.698226 -1.461176 -2.322346
H	-5.358251 4.733713 2.187402
H	2.852046 -3.846592 -0.003544
H	3.219081 -0.143816 4.917852
H	-5.499679 -1.849418 -1.718539
C	0.343096 -1.641538 -5.236172
C	1.595601 5.087725 -0.279256
C	-3.548679 -4.079329 3.473801
C	1.823795 -0.103625 -4.604664
C	0.967676 7.199043 -0.591463
C	-2.919833 -6.191650 3.764507
C	-3.751386 6.210303 1.684232
C	1.135374 -5.273386 0.332386
C	1.183205 0.818408 4.897004
C	-3.622182 -0.641287 -1.913482
C	-3.318361 4.029975 1.646549
C	0.936255 -3.128188 0.870495
C	2.146519 0.306888 6.827512
C	-4.453208 -1.707940 -3.670922
O	-6.967957 -1.779429 0.287268
O	4.559400 0.390929 -2.714481
O	5.024045 1.950661 -0.500404
O	5.141046 2.905139 -3.043196
O	-4.669709 3.500108 -2.532859
O	3.927153 -5.822329 -4.426284
O	8.588240 -0.277422 4.438088
C	2.943110 0.896232 -4.455706
C	0.801417 8.601493 -0.965007
C	-2.667813 -7.580097 4.143402
C	8.222039 0.748092 2.369308
C	6.354050 1.191292 1.253713
C	-6.830557 0.433013 -0.498007
C	-6.433563 1.959301 -2.069251
C	4.148629 -3.456528 -4.132607
C	4.412632 -1.261545 -4.372997
C	1.527454 -0.992242 -5.638986
C	1.961742 6.284840 -0.935269
C	-3.751765 -5.208336 4.298249
C	4.365976 0.203983 -4.072649
H	5.181213 3.859264 -3.191031
C	-5.789686 3.030408 -2.827331
C	9.215301 0.304351 3.353345
O	3.169925 1.495109 -5.766582
O	1.562726 9.253536 -1.687887
O	-3.398541 -7.947370 5.243884
N	8.619856 1.372640 1.222069
N	7.470924 1.626638 0.573458
N	-7.500293 0.154123 -1.668910
N	-7.290880 1.066726 -2.643138
N	4.421082 -3.125887 -5.437215
N	4.582610 -1.784013 -5.611953
H	2.082420 -1.132905 -6.550954
H	2.821305 6.456841 -1.560841
H	-4.406719 -5.295983 5.148863
O	5.404639 0.978756 -4.762774
O	-6.494730 3.468037 -3.905992
O	10.444254 0.409405 3.276613
H	7.464305 2.075005 -0.332480
H	-8.061178 -0.667578 -1.848564
H	4.499872 -3.759858 -6.219255
H	-5.995963 4.151561 -4.402891
H	-6.724573 -3.662454 -4.822397
H	-2.401490 -3.069886 -6.227671
H	-6.100719 8.314493 2.259952
H	-0.491713 10.052917 -0.624237
H	2.842959 -0.148221 9.917671
H	9.244726 -0.584110 5.097309
H	-3.221175 -8.877841 5.496181
H	1.149850 -8.468717 -0.076342
H	3.361657 -5.713814 -1.937148
H	-5.420231 -3.195669 0.008523
H	-4.793044 -0.843075 4.573136
H	2.537697 2.231014 -5.879372
H	5.091710 1.156695 -5.678200
H	-2.173947 -0.212823 3.383361
H	0.190096 1.462212 -0.572119
H	2.507928 -0.007785 -1.389674
H	5.463563 2.307559 -3.797364
H	-1.097588 -1.313554 -1.208173
H	-0.682394 -1.871650 -2.733191
O	-0.949480 -2.127359 -1.763058
H	3.582375 -1.743558 0.728111
H	5.091660 -1.834314 0.150101
O	4.433745 -2.224468 0.793018
H	-2.361594 1.383369 -3.005713
H	-2.881396 2.901888 -2.672430
O	-2.111291 2.329312 -2.866688
H	4.473558 -1.669292 2.676258
H	4.019182 -0.160860 2.768692
O	4.217640 -0.955406 3.308714
H	-2.019363 -4.682501 -0.703980
H	-1.655978 -3.004368 -1.450430
O	-2.422637 -3.852398 -1.006798
H	-3.358004 -3.638814 -0.542230
H	-4.296967 -2.873208 1.105831
O	-4.472272 -3.305007 0.216795
H	-0.676876 2.248820 -2.419219
H	1.019488 2.234283 -2.560090
O	0.220549 1.877617 -2.101916
H	6.841994 -1.212617 -1.236343
H	5.468950 -0.475890 -1.774655
O	5.920972 -0.992035 -1.030889
 
