XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Al	3.918350 -0.679058 -2.662838
Al	2.684565 -0.365152 0.489805
Al	-3.222848 2.002780 2.605334
Al	-0.208707 0.854812 1.461831
O	4.376240 -1.288963 0.687829
O	-4.927835 2.712137 2.268361
O	0.288527 -6.317502 -1.881170
O	-1.191396 9.115392 0.672121
O	-1.321170 -7.189927 -0.062353
O	2.871590 0.110293 2.314284
O	-3.457206 1.189730 0.909083
O	2.652995 -1.032894 -1.263399
O	-3.129091 2.787466 4.346742
H	-3.131744 3.736760 4.527001
O	-3.478775 -1.343319 -5.572169
O	3.586655 1.270596 -0.049084
O	-3.950895 0.405387 3.456639
O	1.107618 0.555547 0.257239
O	-1.529581 1.197871 2.776046
O	2.511926 -0.019204 -3.795281
O	4.083856 7.639014 -2.217344
O	-4.364938 -5.896493 5.967149
O	-2.314827 3.581783 1.840493
O	1.615649 -2.016736 0.944984
O	6.706978 1.002620 6.583394
O	-7.254591 -0.455194 -3.000227
O	-3.868644 -2.787114 -3.851102
O	4.298824 1.114355 -2.192435
O	-3.637992 0.759842 5.679135
O	-0.382510 2.697011 0.979218
O	-0.169306 -1.008401 1.963431
O	5.336138 2.231306 7.971080
O	-6.023466 -0.562601 -4.929897
O	0.908862 9.192110 -0.252878
O	-2.984658 -6.965886 1.468163
O	1.013024 1.273699 2.914498
O	-1.509444 0.437037 0.040975
N	0.651452 5.053232 0.389074
N	-1.564618 -3.237415 2.132752
N	3.250503 2.109677 6.281835
N	-3.847719 0.650966 -3.440785
H	1.318011 4.285979 0.207660
H	-2.007503 -2.456785 2.630007
H	3.061344 2.618277 7.133934
H	-3.656205 0.808012 -4.422373
N	1.017344 6.311803 0.093681
N	-2.245797 -4.387818 2.020126
N	2.298727 1.970335 5.338186
N	-2.906226 0.917298 -2.511148
N	-1.260466 -1.709729 -2.836898
N	3.112396 4.076008 -0.612174
N	-3.564662 -2.330700 3.915476
N	0.045698 -1.346086 -2.919544
N	3.360093 5.320529 -1.076042
N	-3.761448 -3.565312 4.424964
H	0.576726 -1.076770 -2.089247
H	2.762486 6.091472 -0.744873
H	-3.505992 -4.374478 3.858213
C	6.900093 -2.668164 1.583044
C	-4.551028 3.845732 -0.507812
C	1.667240 -4.371182 -3.509103
H	6.384114 -2.530254 2.518025
H	-3.693930 4.220152 0.025861
H	2.126328 -4.302538 -2.539301
C	5.287744 -1.586067 -0.166811
C	-5.804873 2.450328 1.333270
C	-0.204391 -6.085259 -3.109682
C	-1.153321 3.674848 1.280580
C	0.441742 -2.025467 1.455222
C	5.612044 1.524238 6.809387
C	-6.103033 -0.317112 -3.708795
C	-3.081081 -2.046588 -4.472361
C	3.937116 1.800227 -1.154062
C	-3.845602 -0.016490 4.690763
C	-0.015845 8.533557 0.234696
C	-1.884989 -6.507417 0.822777
C	2.210762 0.864165 3.118936
C	-2.745370 0.726088 -0.049824
C	-1.102793 6.289694 0.958246
C	-0.250507 -4.515503 0.887587
C	4.244421 0.928381 4.690498
C	-4.780899 0.077165 -1.509214
H	-2.065359 6.627668 1.303699
H	0.554710 -4.884400 0.272156
H	4.944501 0.368544 4.092478
H	-5.454702 -0.278105 -0.747621
C	-1.683185 -1.767052 -4.132574
C	3.955643 3.263939 -1.307417
C	-3.951460 -1.473263 4.899311
C	0.466389 -1.206867 -4.214939
C	4.333073 5.330639 -2.042017
C	-4.260724 -3.523735 5.703081
C	-0.052621 7.082526 0.435516
C	-1.450740 -5.182247 1.244020
C	2.904512 1.244876 4.356861
C	-3.463664 0.555181 -1.329255
C	-0.615532 4.985646 0.912741
C	-0.359323 -3.260952 1.481980
C	4.442300 1.501399 5.941489
C	-4.990983 0.130266 -2.882814
O	-6.771725 1.638830 1.426292
O	3.457452 -2.346481 -3.343661
O	5.268450 -1.337736 -1.436096
O	5.210882 -0.608040 -4.116238
O	-2.803722 4.928496 -2.653615
O	-1.331855 -6.487088 -3.500801
O	8.484380 -3.782581 3.634160
C	1.897005 -0.963942 -4.605522
C	4.770867 6.551721 -2.710415
C	-4.543849 -4.759401 6.427538
C	8.156929 -3.289874 1.370228
C	6.482554 -2.275246 0.317435
C	-5.598577 3.104732 0.020707
C	-4.846908 3.958962 -1.890653
C	0.650030 -5.226218 -3.913201
C	1.953856 -3.570968 -4.637786
C	-0.637245 -1.448678 -5.022886
C	4.734342 4.008333 -2.221832
C	-4.384726 -2.178067 6.045114
C	2.792213 -2.330505 -4.546599
H	5.718282 0.168118 -4.389038
C	-3.980002 4.580597 -2.885409
C	9.047242 -3.884064 2.372126
O	1.898211 -0.534271 -5.999318
O	5.628114 6.627156 -3.598496
O	-5.031106 -4.516200 7.685159
N	8.500842 -3.287559 0.049766
N	7.471494 -2.668356 -0.556409
N	-6.445751 2.837568 -1.030984
N	-6.021154 3.338178 -2.209079
N	0.405982 -4.937835 -5.237686
N	1.195171 -3.931154 -5.703324
H	-0.654623 -1.437637 -6.098421
H	5.474052 3.636082 -2.910153
H	-4.738651 -1.769046 6.976596
O	3.786581 -2.192692 -5.624170
O	-4.545570 4.735068 -4.119379
O	10.147593 -4.410614 2.182846
H	7.455106 -2.533077 -1.558845
H	-7.284735 2.275067 -0.974588
H	-0.272936 -5.376016 -5.842057
H	-3.912046 5.155649 -4.739390
H	-7.983917 -0.807787 -3.553100
H	-4.464975 -1.355476 -5.687260
H	-1.169963 10.085036 0.532361
H	4.343607 8.476688 -2.652053
H	6.113747 2.259302 8.565759
H	9.082273 -4.168337 4.307705
H	-5.216340 -5.351183 8.164051
H	-3.263120 -7.842907 1.127954
H	-0.338375 -6.774032 -1.229267
H	-6.290989 -0.148026 1.626634
H	-3.372584 2.132626 5.113160
H	1.970008 0.441008 -5.993679
H	3.330518 -1.766155 -6.386797
H	-1.114261 1.198301 3.655637
H	1.081587 0.992276 -0.692881
H	2.439919 -1.981301 -1.336206
H	4.909166 -1.242223 -4.847346
H	0.448812 2.143877 -2.332572
H	1.632250 1.030442 -2.784308
O	1.174218 1.509967 -2.042199
H	-2.066023 -2.314119 -1.535421
H	-2.770596 -3.852321 -1.419976
O	-2.588380 -2.949487 -0.936764
H	-4.194792 -3.328208 1.340105
H	-3.371086 -2.662515 -0.209498
O	-4.291651 -2.599193 0.704459
H	-2.683444 -5.666261 -2.686540
H	-3.645808 -4.376681 -3.004821
O	-3.194331 -4.910314 -2.313413
H	-4.910822 -1.840270 1.068177
H	-4.931296 -0.414664 2.434248
O	-5.577721 -0.806776 1.784376
H	-1.608330 2.113163 -2.676119
H	-1.282918 3.710235 -2.637019
O	-0.908528 2.812991 -2.724152
 
