XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Al	-3.812338 1.701676 2.402820
Al	-2.539888 0.502054 -0.467859
Al	3.677331 -0.005235 -2.698222
Al	0.576283 0.409210 -1.499023
O	-4.429986 0.043473 -0.542535
O	5.546482 0.177672 -2.420626
O	-1.857677 -4.468128 4.087654
O	4.146217 7.652021 -3.539122
O	-0.687145 -6.402664 2.855758
O	-2.643487 0.247906 -2.374909
O	3.743017 -0.240171 -0.777596
O	-2.751280 0.449672 1.400094
O	3.880319 0.204388 -4.587275
H	4.096723 1.029858 -5.038237
O	2.924421 -0.160193 6.085033
O	-2.904835 2.390485 -0.667108
O	3.813421 -1.925771 -3.016665
O	-0.768853 0.945816 -0.404160
O	1.854142 -0.245883 -2.662596
O	-2.301684 2.273567 3.399356
O	-1.276356 8.935918 -0.871246
O	1.738265 -8.367700 -3.567902
O	3.404631 1.966803 -2.578225
O	-2.094964 -1.450954 -0.280747
O	-5.722213 0.142616 -7.384503
O	6.813026 -1.467402 3.883980
O	2.863413 -2.106564 4.904746
O	-3.600299 3.235461 1.310370
O	3.693695 -2.185977 -5.273128
O	1.299820 2.146591 -1.696097
O	-0.077822 -1.400657 -1.341459
O	-3.956788 -0.415537 -8.759561
O	5.610300 -0.486119 5.570395
O	2.185903 8.681658 -2.931890
O	0.832158 -7.317931 1.438943
O	-0.534052 0.685573 -3.106998
O	1.696794 0.197537 0.105175
N	1.109858 4.715398 -2.084178
N	0.483940 -3.923117 -0.741471
N	-2.155654 -0.237198 -6.778061
N	4.000831 0.766141 3.520994
H	0.241046 4.291970 -1.724718
H	1.091409 -3.565810 -1.487847
H	-1.760731 -0.495720 -7.671638
H	3.873742 1.302604 4.369771
N	1.162552 6.043186 -2.279970
N	0.798767 -5.092603 -0.164329
N	-1.374552 -0.104851 -5.687809
N	3.198181 0.974561 2.456834
N	0.648740 -0.743743 3.403196
N	-1.549519 4.923879 -1.066467
N	2.520516 -4.350532 -2.670104
N	-0.468721 0.012323 3.259135
N	-1.370389 6.262623 -1.080410
N	2.203140 -5.657656 -2.787954
H	-0.984227 0.075672 2.372569
H	-0.562333 6.643406 -1.594599
H	1.755101 -6.128518 -2.004039
C	-7.148137 -1.166915 -0.952940
C	5.644291 2.330050 -0.307766
C	-2.633445 -1.839305 4.755863
H	-6.616737 -1.531218 -1.816962
H	4.947449 2.720874 -1.029597
H	-2.825954 -1.998136 3.709835
C	-5.376872 0.295719 0.290861
C	6.270317 0.009000 -1.349594
C	-1.399697 -4.006559 5.269028
C	2.356399 2.633926 -2.230535
C	-0.973933 -1.973834 -0.624300
C	-4.517379 -0.066066 -7.541319
C	5.779854 -0.721191 4.355903
C	2.332124 -1.018003 5.200594
C	-3.051345 3.364246 0.143634
C	3.554905 -2.633392 -4.094829
C	2.849061 7.646870 -3.059845
C	-0.037983 -6.338641 1.786410
C	-1.755554 0.422544 -3.308948
C	2.950490 0.000224 0.202309
C	3.162469 5.078537 -2.845682
C	-1.034862 -4.153962 0.855902
C	-3.568751 0.310549 -5.158385
C	4.678892 -0.705819 2.002919
H	4.181557 4.968196 -3.176492
H	-1.840063 -3.974616 1.550836
H	-4.452647 0.556237 -4.592692
H	5.194150 -1.498739 1.487167
C	1.087538 -0.464641 4.665976
C	-2.595603 4.715250 -0.218994
C	3.088816 -4.012458 -3.859254
C	-0.764455 0.727566 4.388693
C	-2.266081 6.915716 -0.272862
C	2.548724 -6.165257 -4.017096
C	2.420518 6.281485 -2.745768
C	-0.122939 -5.240436 0.834777
C	-2.236428 0.235990 -4.688941
C	3.596979 0.069540 1.528875
C	2.286926 4.087648 -2.409340
C	-0.608605 -3.324320 -0.177129
C	-3.484489 0.009237 -6.514044
C	4.899853 -0.249406 3.297852
O	6.836980 -1.070893 -0.992566
O	-3.995105 0.379269 3.730962
O	-5.304264 1.059270 1.331025
O	-5.023889 2.715419 3.560024
O	4.360206 4.592513 1.131772
O	-0.510282 -4.574327 5.947247
O	-8.893597 -2.820449 -2.433550
C	-2.015360 1.544058 4.544541
C	-2.268877 8.365377 -0.105780
C	2.284210 -7.562964 -4.338511
C	-8.491968 -1.438721 -0.587575
C	-6.676068 -0.324976 0.047114
C	6.367905 1.150514 -0.412421
C	5.992679 2.859415 0.960994
C	-2.005700 -2.726352 5.614609
C	-2.876323 -0.677425 5.523547
C	0.236087 0.458919 5.310681
C	-3.070661 5.937418 0.307717
C	3.118731 -5.117658 -4.738837
C	-3.307268 0.623487 4.910854
H	-5.185982 3.665185 3.472135
C	5.392549 4.042453 1.568335
C	-9.466111 -2.275383 -1.295506
O	-1.831205 2.422288 5.691361
O	-3.036365 9.012462 0.616559
O	2.705176 -7.891553 -5.601531
N	-8.835325 -0.806053 0.571423
N	-7.718457 -0.143697 0.926399
N	7.100264 1.047584 0.748457
N	6.898702 2.067991 1.607757
N	-1.913601 -2.090479 6.830754
N	-2.445627 -0.833786 6.799880
H	0.311730 0.848643 6.310773
H	-3.875326 6.083170 1.008326
H	3.500639 -5.144710 -5.745571
O	-4.172757 1.444566 5.751070
O	6.034364 4.500178 2.683913
O	-10.636757 -2.500609 -0.975483
H	-7.683892 0.416859 1.767821
H	7.691078 0.265242 0.997593
H	-1.515292 -2.449323 7.685415
H	5.574325 5.286147 3.048900
H	7.364471 -1.828357 4.610178
H	3.850446 -0.440558 6.308205
H	4.435361 8.565834 -3.742883
H	-1.238332 9.909249 -0.774889
H	-4.632954 -0.470115 -9.466021
H	-9.545826 -3.371587 -2.914110
H	2.525295 -8.834144 -5.801527
H	0.896887 -8.002555 2.138536
H	-1.404217 -5.289374 3.704811
H	5.820580 -2.457692 -0.896319
H	3.885606 -0.675865 -5.123321
H	-1.515292 3.281541 5.348538
H	-3.590501 1.957122 6.358812
H	1.419510 -0.909368 -3.309089
H	-0.599251 1.665719 0.336662
H	-3.072360 -0.463557 1.633224
H	-4.954593 2.359248 4.498255
H	2.324273 2.469676 2.080217
H	2.528699 3.958937 1.453309
O	1.889942 3.327059 1.835081
H	-3.901527 -2.469960 -1.594253
H	-3.642432 -1.247217 -2.555536
O	-3.722433 -2.231877 -2.522072
H	-2.383195 -2.848774 -3.132805
H	-1.603071 -4.050220 -3.928225
O	-1.501468 -3.187325 -3.498140
H	-1.100192 2.605084 2.205018
H	0.383305 3.048882 1.542791
O	-0.532160 2.653844 1.392078
H	1.335228 -1.988965 2.348418
H	1.542286 -3.557904 2.808644
O	1.680355 -2.883196 2.064919
H	2.951590 -4.583133 0.262010
H	2.608991 -3.220774 1.262419
O	3.334468 -3.745996 0.578675
H	-0.147604 -2.338981 -3.882682
H	0.255902 -1.215292 -4.968775
O	0.607580 -1.796205 -4.262856
H	2.223947 -3.718226 4.582187
H	0.997638 -4.767470 4.747630
O	1.649364 -4.378050 4.127844
H	4.166059 -3.353330 -0.074177
H	4.472208 -2.652546 -1.779641
O	4.972122 -2.970257 -0.968256
H	-4.815134 -2.427118 2.299687
H	-4.461977 -0.961818 3.025175
O	-4.371569 -1.569878 2.222423
 
