XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Al	3.955922 1.264171 -2.534433
Al	2.494841 0.690463 0.452735
Al	-3.818925 0.448893 2.506331
Al	-0.671452 0.688115 1.322642
O	4.375574 0.268952 0.718134
O	-5.672708 0.656742 2.163941
O	2.463764 -5.481646 -2.636514
O	-4.520381 8.062212 1.482305
O	1.368355 -7.126696 -0.997477
O	2.522577 0.839999 2.342328
O	-3.853117 -0.091035 0.610220
O	2.790228 0.348880 -1.348735
O	-3.800502 0.911066 4.338842
H	-2.852245 1.022145 4.815137
O	-2.648050 -1.421968 -6.079717
O	2.850431 2.578354 0.215101
O	-4.081169 -1.422602 2.993300
O	0.719049 1.067865 0.214136
O	-1.997237 0.129927 2.484247
O	2.524770 1.493425 -3.767508
O	0.921197 8.888406 -1.198115
O	-2.718565 -7.980535 3.859170
O	-3.497975 2.340795 1.973783
O	2.026811 -1.288269 0.503575
O	5.392119 2.171686 7.301429
O	-6.657587 -2.134391 -3.905770
O	-2.659870 -3.062965 -4.494111
O	3.646110 2.998883 -1.862494
O	-4.457877 -1.613126 5.249238
O	-1.314691 2.452077 1.318614
O	-0.059752 -1.141225 1.395885
O	3.539005 2.669225 8.581318
O	-5.330094 -1.552459 -5.678037
O	-2.577670 9.000962 0.697937
O	-0.182403 -7.692585 0.563788
O	0.349815 1.122649 2.928910
O	-1.790924 0.340670 -0.255132
N	-1.292131 5.017409 0.976243
N	-0.479032 -3.746760 1.374085
N	1.826808 2.155880 6.582127
N	-3.848583 0.141824 -3.837708
H	-0.394706 4.555977 0.771076
H	-1.226689 -3.238220 1.858361
H	1.379488 2.441952 7.442354
H	-3.648411 0.483636 -4.768949
N	-1.411218 6.344730 0.808115
N	-0.630061 -5.060049 1.172096
N	1.099845 1.867871 5.484844
N	-3.127099 0.575120 -2.783956
N	-0.620937 -1.281333 -3.217367
N	1.399439 5.073742 -0.015758
N	-2.788958 -3.857963 3.024327
N	0.522631 -0.550563 -3.169340
N	1.150651 6.361449 -0.336237
N	-2.631880 -5.194108 3.151155
H	0.833629 -0.140959 -2.288619
H	0.304218 6.809894 0.049208
H	-1.996474 -5.660065 2.489891
C	7.098864 -0.739488 1.548437
C	-5.660962 2.466650 -0.251343
C	3.104318 -2.949974 -3.845556
H	6.508861 -1.016176 2.406995
H	-4.985296 2.949834 0.433127
H	3.435527 -2.899200 -2.822884
C	5.387905 0.393968 -0.069241
C	-6.368129 0.346476 1.109197
C	1.899568 -5.219662 -3.823975
C	-2.449602 2.980155 1.601852
C	0.909059 -1.806069 0.900781
C	4.168804 2.276952 7.411723
C	-5.586405 -1.504750 -4.455693
C	-2.108597 -2.068950 -5.008886
C	3.015072 3.354901 -0.783793
C	-4.100527 -2.086547 4.148313
C	-3.201671 8.001897 1.072766
C	0.600415 -6.785920 -0.067509
C	1.593199 1.142834 3.186668
C	-3.031468 0.059043 -0.363875
C	-3.392395 5.455445 1.541778
C	1.300770 -4.315478 0.175255
C	3.335176 1.608908 5.048541
C	-4.665174 -0.966002 -2.094833
H	-4.417911 5.381441 1.863075
H	2.241724 -4.304564 -0.353288
H	4.253112 1.403217 4.523280
H	-5.214862 -1.645416 -1.467867
C	-0.878891 -1.418156 -4.547317
C	2.483167 4.725354 -0.765708
C	-3.656198 -3.499037 4.014206
C	1.008483 -0.250430 -4.417286
C	2.037556 6.848283 -1.262678
C	-3.368748 -5.699659 4.191284
C	-2.699109 6.627982 1.150869
C	0.449452 -5.422847 0.420190
C	2.018884 1.529525 4.539359
C	-3.607186 -0.110033 -1.715315
C	-2.455180 4.434296 1.414572
C	0.664398 -3.248162 0.804504
C	3.180555 2.016441 6.370129
C	-4.780828 -0.801961 -3.470250
O	-6.941178 -0.771309 0.891527
O	4.174097 -0.426436 -3.351508
O	5.365259 0.919986 -1.249037
O	5.256307 1.873523 -3.845570
O	-4.217396 4.393294 -2.006965
O	0.952802 -5.875215 -4.326447
O	8.784969 -2.007803 3.424738
C	2.314220 0.457141 -4.665995
C	1.967182 8.210576 -1.782202
C	-3.356064 -7.127564 4.493863
C	8.479203 -0.989275 1.340654
C	6.682118 -0.092458 0.390536
C	-6.415711 1.331035 0.006635
C	-5.941821 2.791879 -1.602244
C	2.451911 -4.019086 -4.444739
C	3.216907 -1.968956 -4.859172
C	0.108271 -0.780826 -5.331102
C	2.911190 5.807066 -1.568389
C	-4.036163 -4.623820 4.779423
C	3.602829 -0.541280 -4.612999
H	5.502611 2.791767 -4.022102
C	-5.277856 3.842107 -2.368533
C	9.421071 -1.653255 2.247676
O	2.283717 0.953069 -6.037459
O	2.721360 8.705601 -2.628175
O	-4.142183 -7.425332 5.579431
N	8.896359 -0.529754 0.125157
N	7.789434 0.005251 -0.419893
N	-7.100510 1.055650 -1.155837
N	-6.839641 1.923547 -2.155328
N	2.235379 -3.659667 -5.753242
N	2.701676 -2.412454 -6.033444
H	0.187277 -0.738587 -6.403307
H	3.728897 5.821851 -2.268894
H	-4.706757 -4.649573 5.622043
O	4.569843 0.001596 -5.570361
O	-5.893974 4.167973 -3.542897
O	10.616112 -1.889198 2.046323
H	7.801577 0.409669 -1.346287
H	-7.701999 0.256324 -1.303639
H	1.779926 -4.205972 -6.469252
H	-5.389496 4.863199 -4.017044
H	-7.159916 -2.647670 -4.573755
H	-3.580988 -1.710520 -6.269765
H	-4.857596 8.980674 1.429439
H	0.829550 9.804471 -1.530442
H	4.182865 2.854428 9.295759
H	9.410035 -2.455441 4.032085
H	-4.128437 -8.385980 5.773393
H	-0.077439 -8.591746 0.186158
H	2.045018 -6.216024 -2.071496
H	-6.033223 -2.106637 1.014721
H	-4.428622 0.440872 4.923376
H	1.948175 1.870668 -6.005258
H	4.054442 0.313890 -6.351718
H	-1.619649 -0.519296 3.134013
H	0.588184 1.610904 -0.660610
H	2.787447 -0.589138 -1.604679
H	5.236278 1.246445 -4.638245
H	4.181003 -2.316551 2.029138
H	4.025768 -0.794593 2.490494
O	3.900630 -1.719123 2.786750
H	-0.663795 -5.508876 -3.442895
H	-1.878777 -4.442572 -3.682110
O	-1.352547 -4.951562 -3.022285
H	-4.617727 -3.152962 0.347147
H	-4.651981 -2.233788 1.895799
O	-5.218118 -2.678698 1.164383
H	-2.244304 2.100533 -2.657171
H	-2.403430 3.677741 -2.281463
O	-1.788229 2.978182 -2.574023
H	3.381615 -2.314453 0.265990
H	4.835868 -2.644643 -0.355395
O	4.215289 -2.822345 0.402311
H	0.251438 -1.555058 4.140409
H	-1.176255 -2.307174 4.489292
O	-0.755739 -1.447911 4.318742
H	6.222991 -2.584780 -2.234499
H	5.055253 -1.467371 -2.534559
O	5.473402 -2.096407 -1.860313
H	-0.304775 2.702749 -2.228596
H	1.212450 2.132678 -2.709893
O	0.586625 2.305865 -1.963946
H	2.061107 -2.013520 5.061270
H	2.595545 -1.817563 3.532008
O	1.768959 -1.813286 4.157204
H	-1.357386 -2.244649 -1.847799
H	-1.357216 -3.872400 -1.875289
O	-1.645001 -3.055462 -1.350074
H	-0.827520 1.467780 5.349510
H	-1.247011 -0.067205 5.141247
O	-1.581695 0.838874 5.397278
H	-4.005323 -4.586789 -0.788521
H	-2.896803 -3.302597 -0.862009
O	-3.863821 -3.661365 -0.540447
 
