XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Al	-2.269497 3.950021 -0.040092
Al	0.689457 2.659393 -1.106253
Al	3.138452 -2.970861 1.401044
Al	2.212215 0.066645 0.286651
O	0.196191 3.836299 -2.539758
O	2.760102 -4.580466 2.283432
O	-4.420547 -1.384675 -3.300513
O	2.419264 -0.479725 8.616271
O	-3.263621 -3.636122 -3.980998
O	2.529192 2.699518 -1.536476
O	1.405338 -3.197209 0.637491
O	-1.120779 2.580346 -0.619069
O	4.962279 -2.962473 2.038899
H	5.234992 -3.089241 2.957373
O	-6.240493 -2.906983 2.857500
O	0.995650 4.098475 0.217327
O	3.848417 -3.913494 -0.177680
O	1.018688 1.448311 0.263603
O	3.439300 -1.359894 0.436341
O	-2.992209 2.718810 1.233780
O	2.957509 5.444655 6.467977
O	4.989616 -3.879975 -6.853069
O	2.622193 -1.942611 2.950606
O	0.262630 1.066366 -2.312723
O	6.606090 6.147992 -3.811007
O	-3.121626 -6.456513 -0.292390
O	-8.029952 -1.478448 2.724560
O	-0.983996 4.604761 1.212314
O	5.973982 -3.114354 -0.280625
O	2.275142 0.183389 2.182419
O	1.994206 -0.254366 -1.652953
O	8.441201 5.087588 -2.903860
O	-4.882273 -5.086597 0.266387
O	1.922138 1.760827 8.675878
O	-1.722812 -5.277103 -3.676751
O	3.656745 1.232316 -0.192685
O	0.661125 -1.085671 0.382831
N	1.958885 1.220827 4.521725
N	0.959236 -2.459998 -2.723595
N	6.950367 3.256982 -1.623039
N	-3.035652 -2.890975 0.393258
H	1.759320 1.814555 3.720847
H	1.948508 -2.597004 -2.476975
H	7.945093 3.150159 -1.482696
H	-3.933943 -2.498838 0.733726
N	1.864430 1.689321 5.777180
N	0.226627 -3.528191 -3.068262
N	6.079191 2.412607 -1.037877
N	-1.977314 -2.065249 0.482912
N	-4.628129 -1.096928 1.627945
N	0.828570 3.773532 3.474761
N	3.626993 -3.610674 -2.927975
N	-4.000116 0.056810 1.291385
N	1.506397 4.232332 4.557212
N	3.910487 -3.685614 -4.244983
H	-3.038416 -0.006935 0.969081
H	1.604705 3.620837 5.381879
H	3.174280 -3.685015 -4.939833
C	-1.498874 4.337236 -5.148629
C	-0.125209 -3.997230 3.303122
C	-4.885100 1.016791 -1.861314
H	-0.541478 4.410374 -5.636299
H	0.324405 -3.026758 3.458697
H	-3.845769 1.021185 -2.139312
C	-0.966363 4.400444 -2.570179
C	1.813467 -5.468034 2.281519
C	-5.719019 -1.170398 -2.946617
C	2.378305 -0.691122 3.121427
C	0.860394 -0.057613 -2.247777
C	7.078306 5.250765 -3.108501
C	-3.674322 -5.237915 0.048074
C	-6.824983 -1.679080 2.558767
C	0.297895 4.487185 1.210734
C	4.926587 -3.548250 -0.845521
C	2.134927 0.734977 8.020551
C	-2.098724 -3.958684 -3.695923
C	3.606596 2.216575 -1.019946
C	0.459410 -2.339134 0.428383
C	2.387262 -0.546962 5.774527
C	-1.054086 -1.634519 -3.185669
C	4.966828 3.992242 -2.287251
C	-1.282804 -4.196307 0.001762
H	2.608647 -1.539256 6.129167
H	-1.906729 -0.983330 -3.306431
H	4.158876 4.540381 -2.743478
H	-0.643431 -5.037481 -0.207515
C	-5.849109 -0.708979 2.070213
C	0.970798 4.733921 2.520077
C	4.841612 -3.640355 -2.311541
C	-4.786743 1.160494 1.488405
C	2.075587 5.449273 4.309975
C	5.260681 -3.760547 -4.489422
C	2.133362 0.607408 6.560925
C	-1.015652 -3.043098 -3.346297
C	4.857153 2.860119 -1.442065
C	-0.893847 -2.861033 0.256273
C	2.264605 -0.110526 4.460765
C	0.236795 -1.291204 -2.777884
C	6.333105 4.228130 -2.386369
C	-2.672705 -4.181674 0.103748
O	1.921233 -6.604841 1.696395
O	-3.733861 3.425657 -1.063284
O	-1.536398 4.906811 -1.527811
O	-3.402977 5.419972 0.525213
O	-2.493806 -2.251693 4.034768
O	-6.655325 -1.951982 -3.182456
O	-1.901485 4.245519 -7.941138
C	-4.373824 2.568324 1.157254
C	2.872486 6.169908 5.301531
C	5.740835 -3.853809 -5.866647
C	-2.769649 4.210239 -5.763989
C	-1.773775 4.362432 -3.786872
C	0.498972 -5.163530 2.864127
C	-1.504183 -4.336264 3.380509
C	-5.851004 0.085127 -2.214164
C	-5.565542 1.969959 -1.074057
C	-5.996864 0.694156 1.994416
C	1.750595 5.804510 2.996491
C	5.894419 -3.722197 -3.251745
C	-4.858978 3.066517 -0.346313
H	-3.216193 6.016237 1.262578
C	-2.631352 -3.417993 3.611319
C	-3.070243 4.152283 -7.194529
O	-5.079123 3.446178 2.082858
O	3.405338 7.272028 5.135559
O	7.103876 -3.907809 -5.937029
N	-3.768890 4.123009 -4.835153
N	-3.144813 4.236451 -3.652887
N	-0.497552 -6.111046 2.746888
N	-1.720650 -5.641442 3.044033
N	-7.031559 0.517525 -1.658839
N	-6.879451 1.669940 -0.947818
H	-6.863959 1.278134 2.251310
H	2.040892 6.705281 2.481388
H	6.952720 -3.751449 -3.053163
O	-5.656234 4.282257 -0.189267
O	-3.817575 -3.943643 3.244747
O	-4.175672 4.036499 -7.733584
H	-3.635906 4.074054 -2.752007
H	-0.363299 -7.058229 2.421000
H	-7.935826 0.074030 -1.730264
H	-4.595518 -3.320982 3.213357
H	-3.800232 -7.161292 -0.230270
H	-6.913882 -3.589362 3.059173
H	2.406778 -0.396787 9.592611
H	3.480328 5.902818 7.157492
H	8.958115 5.771233 -3.377776
H	-2.112639 4.212049 -8.897317
H	7.418131 -3.966937 -6.863892
H	-2.488812 -5.852676 -3.888725
H	-4.213831 -2.273313 -3.698235
H	2.450693 -6.476176 0.307549
H	5.657901 -3.050183 1.308344
H	-4.726120 3.293858 2.981671
H	-6.374881 4.144372 0.459623
H	4.342741 -1.084194 0.204226
H	0.355806 1.482212 1.012228
H	-1.502884 1.691391 -0.625883
H	-4.373689 5.276299 0.297391
H	1.882737 -6.098885 -1.360577
H	3.156490 -5.203854 -0.549159
O	2.654694 -6.087024 -0.628665
H	-0.500181 0.042174 2.840668
H	-1.061992 -1.217676 3.702579
O	-0.270016 -0.806704 3.291232
H	-0.380773 2.349544 2.916082
H	-1.686085 2.021744 1.978444
O	-0.779236 1.708340 2.281486
H	0.250388 -6.631742 -2.566206
H	0.630645 -5.035371 -2.650860
O	0.872576 -5.949714 -2.277496
 
