XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Al	-3.285104 2.789193 -2.127356
Al	-2.346371 0.761321 0.381108
Al	2.621864 -3.508167 1.192755
Al	0.191917 -1.326124 0.657493
O	-3.909902 1.686807 1.079523
O	4.204783 -4.546139 0.671620
O	1.386234 6.523516 0.914700
O	-0.274079 -8.101833 -4.234358
O	2.912081 6.043126 2.924870
O	-2.798234 -0.529120 1.722637
O	3.367223 -2.129126 0.063023
O	-2.101149 2.221482 -0.744675
O	1.940966 -4.921248 2.255680
H	0.921208 -5.059004 2.157932
O	4.264820 3.331552 -4.386116
O	-3.517453 -0.225023 -0.841397
O	3.711637 -2.810725 2.616476
O	-0.920568 -0.205164 -0.265927
O	1.208575 -2.441172 1.695004
O	-1.943327 2.544986 -3.455242
O	-4.859620 -4.626175 -5.728953
O	5.514060 1.671045 7.348037
O	1.692272 -4.231342 -0.351365
O	-1.137748 1.743482 1.623695
O	-7.494696 -2.756786 4.196183
O	7.431823 1.812846 -1.868434
O	4.737833 3.784753 -2.204192
O	-3.958683 1.078748 -2.638710
O	3.078172 -3.933172 4.502434
O	0.068906 -2.670412 -0.704296
O	0.255505 0.009076 2.081354
O	-6.888701 -4.969446 4.196364
O	6.657237 2.074773 -4.008870
O	-2.322110 -7.323898 -4.919888
O	4.353959 4.788152 4.147975
O	-1.340637 -2.246334 1.516040
O	1.733305 -0.581387 -0.255174
N	-1.385480 -4.270507 -2.217803
N	2.104952 1.589905 3.207621
N	-4.488008 -4.435249 3.050807
N	4.428613 0.417507 -3.326773
H	-1.894169 -3.425052 -1.934212
H	2.358388 0.594872 3.309725
H	-4.731302 -5.415335 3.037599
H	4.389056 0.621930 -4.315826
N	-1.957281 -5.120656 -3.087298
N	2.989894 2.501984 3.620646
N	-3.356551 -3.996701 2.472810
N	3.436122 -0.286907 -2.729923
N	1.896394 2.878164 -1.792063
N	-3.540867 -2.457965 -2.617825
N	3.705859 -0.479174 4.225632
N	0.560891 2.891330 -2.036565
N	-3.931581 -3.278531 -3.613319
N	4.225145 0.369490 5.140639
H	-0.113819 2.470558 -1.391471
H	-3.506535 -4.223631 -3.655824
H	4.119738 1.375243 4.981068
C	-6.471010 2.466053 2.426792
C	5.805066 -3.520438 -1.885541
C	-0.257731 5.937543 -1.270549
H	-6.054396 1.779908 3.143696
H	5.211430 -4.257224 -2.415541
H	-0.596238 5.399953 -0.402069
C	-4.746685 2.458664 0.474451
C	5.401677 -4.191228 0.591135
C	1.864361 6.922752 -0.279989
C	0.607529 -3.819853 -0.909033
C	-0.029121 1.281510 2.059655
C	-6.647436 -3.636905 3.978452
C	6.529340 1.611244 -2.847634
C	3.895167 3.541931 -3.090366
C	-3.843243 -0.073391 -2.080122
C	3.559385 -2.918606 3.920357
C	-1.309067 -7.192699 -4.221381
C	3.223395 4.933557 3.412782
C	-2.461040 -1.769090 1.903482
C	2.904029 -1.053043 -0.461091
C	0.145247 -5.851072 -2.532671
C	1.206309 3.533470 2.609857
C	-4.643171 -2.229554 3.179147
C	4.997789 0.348616 -1.180397
H	1.063704 -6.416169 -2.531357
H	0.566575 4.289165 2.179856
H	-4.962006 -1.224413 3.396998
H	5.521098 0.501021 -0.253047
C	2.447325 3.419474 -2.915078
C	-4.113048 -1.254723 -2.904177
C	3.978308 -1.725847 4.695573
C	0.255730 3.443251 -3.253330
C	-4.735759 -2.643110 -4.524703
C	4.817584 -0.298054 6.181817
C	-1.026581 -6.095487 -3.290561
C	2.461389 3.703963 3.246104
C	-3.448010 -2.636534 2.544009
C	3.782182 -0.327788 -1.415605
C	-0.123579 -4.666153 -1.850197
C	1.005481 2.154048 2.607376
C	-5.302097 -3.414089 3.475350
C	5.385713 0.822323 -2.426426
O	6.218835 -4.471343 1.629416
O	-2.597090 4.529038 -1.964779
O	-4.634040 2.924317 -0.728156
O	-4.494071 3.611949 -3.423003
O	5.898729 -2.396448 -4.676264
O	3.035610 7.323306 -0.477152
O	-8.197924 2.342178 4.657110
C	-1.150935 3.663289 -3.724196
C	-5.270483 -3.315450 -5.707467
C	5.450332 0.434797 7.272397
C	-7.738944 3.094347 2.489414
C	-5.954437 2.840940 1.192951
C	5.965307 -3.430024 -0.510305
C	6.581061 -2.439210 -2.379048
C	0.865563 6.745037 -1.329587
C	-0.786039 5.933160 -2.580889
C	1.456988 3.776975 -3.857535
C	-4.867186 -1.323171 -4.097366
C	4.662257 -1.661505 5.929803
C	-1.838992 4.968145 -3.041651
H	-5.041714 3.116788 -4.048036
C	6.658166 -2.000075 -3.766474
C	-8.727795 3.012543 3.568647
O	-1.116745 3.952301 -5.146062
O	-5.981812 -2.795341 -6.574556
O	5.974533 -0.407560 8.221183
N	-7.997663 3.819655 1.361969
N	-6.899433 3.649442 0.603635
N	6.774385 -2.335665 -0.229970
N	7.146430 -1.716293 -1.362167
N	0.954819 7.197305 -2.625211
N	-0.050313 6.714348 -3.411464
H	1.589575 4.243881 -4.817965
H	-5.420688 -0.532963 -4.575870
H	5.004245 -2.480561 6.540097
O	-2.776104 5.506924 -4.026394
O	7.614005 -1.050472 -4.004047
O	-9.881414 3.453147 3.561993
H	-6.824574 4.068119 -0.313685
H	6.600598 -1.766190 0.711807
H	1.654324 7.809045 -3.018017
H	7.593493 -0.758939 -4.940602
H	8.190583 2.352050 -2.174263
H	5.249600 3.234482 -4.479894
H	-0.449218 -8.824681 -4.872180
H	-5.165664 -5.115167 -6.519684
H	-7.816354 -5.129098 4.466203
H	-8.865572 2.262245 5.369926
H	6.395259 0.097773 8.948014
H	4.863230 5.625398 4.187844
H	2.036415 6.454682 1.686564
H	7.145637 -4.184070 1.489733
H	2.310028 -4.992377 3.167466
H	-1.204122 3.107989 -5.629220
H	-2.336227 5.476760 -4.906261
H	0.934564 -2.519060 2.681164
H	-0.834608 -0.101498 -1.274051
H	-1.965737 3.026073 -0.146231
H	-4.069425 4.460449 -3.773896
H	-7.788479 0.227742 1.082787
H	-8.457798 0.776014 -0.333426
O	-7.679762 0.395724 0.097848
H	-6.593258 -1.122857 1.833868
H	-7.555574 -1.146795 3.133395
O	-7.229064 -0.606794 2.384606
H	-0.415537 -0.272879 -3.414497
H	-1.281452 1.119520 -3.145612
O	-0.954016 0.230057 -2.785859
H	3.009030 -1.987459 -3.579103
H	4.074557 -2.862897 -4.398582
O	3.191448 -2.871619 -3.967689
H	3.091733 -4.348324 -3.106357
H	2.954527 -5.063732 -1.660224
O	3.289573 -5.165885 -2.572139
H	5.439102 1.801096 2.557290
H	4.421678 1.702978 1.277173
O	5.181093 1.244695 1.805923
H	5.634209 -0.204281 1.851572
H	5.095882 -1.729495 2.147054
O	5.866642 -1.200781 1.825534
H	2.828640 2.410303 -0.196315
H	3.706166 3.516689 0.592765
O	3.409008 2.558910 0.588670
H	-0.799473 -3.901472 1.837603
H	-1.300866 -5.404499 1.989407
O	-0.517747 -4.850336 1.851266
H	-7.194506 -4.315840 0.416052
H	-6.341862 -2.948078 0.614424
O	-6.671422 -3.790016 1.041523
H	4.176767 5.869947 0.214307
H	4.708731 4.619530 -0.664984
O	4.428625 4.924287 0.230647
H	-1.999149 -0.328200 4.543398
H	-0.625939 -0.390278 3.687077
O	-1.121975 -0.783094 4.433345
H	-4.960079 -1.181824 -0.049250
H	-6.545597 -0.735515 -0.156656
O	-5.887114 -1.436213 0.142149
H	-2.532451 4.873268 -0.415577
H	-2.717381 4.854428 1.259183
O	-2.247701 4.513934 0.485425
H	1.013444 -3.170418 4.769035
H	-0.250566 -2.109652 4.463127
O	0.470203 -2.714139 4.106743
H	-3.428870 0.486038 3.110014
H	-3.571890 1.536972 4.332969
O	-3.376050 0.620001 4.084556
 
