XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	0.053359 -0.079679 -1.424465
Cu	0.245584 -1.757705 1.343517
O	5.305587 -5.345574 0.321888
O	-5.253148 -5.630312 1.497888
O	1.686149 -0.874857 -2.093510
O	-0.964456 -1.818148 -1.493850
O	-7.242147 -0.727748 -1.947192
O	7.812205 -1.106361 -3.971188
O	6.530485 0.669131 -3.363854
O	-5.420424 0.534468 -2.315013
O	1.970786 -1.866140 -0.062538
O	-0.966992 -3.008834 0.449214
O	-7.031899 -4.189652 1.460599
O	7.280751 -5.209702 -0.822000
O	-4.399075 4.673255 -0.512471
O	3.955754 4.345848 -1.092084
O	-1.361917 -0.470632 1.350444
O	1.341954 -0.334638 2.180171
O	5.450781 3.829036 4.991940
O	-7.910424 -0.146813 1.945946
O	-6.227888 -1.648617 2.361177
O	4.319531 1.960409 5.686168
O	-1.575688 0.658390 -0.623419
O	0.971130 0.857150 0.271897
O	4.693973 5.832963 0.421229
O	-6.553759 4.019469 -0.654272
O	0.293802 1.424249 -2.731071
O	1.054558 -3.330786 2.302428
H	0.817617 2.290470 -2.476044
H	2.026369 -3.654601 2.227479
H	0.426772 -4.068721 2.368588
H	0.506164 1.131214 -3.632125
H	7.448787 -2.990907 -2.201917
H	-6.902661 -2.594846 -0.451724
H	3.591753 -3.788466 -0.414597
H	-3.122271 -4.342156 0.694272
H	-3.218076 -1.051165 -2.066330
H	4.134858 -0.308723 -2.854794
H	-7.016971 2.038009 1.043178
H	5.125278 4.455712 2.758654
H	-2.855692 2.834472 0.142505
H	2.378957 2.667248 -0.082260
H	2.728275 1.082338 3.895455
H	-4.021527 -0.940069 1.843895
C	6.160682 -4.738793 -0.610666
C	-5.750624 -4.581124 1.078154
C	2.367562 -1.578788 -1.261625
C	-1.554444 -2.536513 -0.611305
C	-5.996624 -0.611254 -1.916908
C	6.829728 -0.642263 -3.372770
C	-5.318049 3.849288 -0.226345
C	4.141826 4.628132 0.105369
C	-1.976464 0.339283 0.587074
C	1.509891 0.706918 1.419258
C	4.565722 2.789758 4.803193
C	-6.702932 -0.421946 1.978009
C	5.582929 -3.535167 -1.236790
C	-5.092577 -3.611123 0.179116
C	3.735387 -2.021517 -1.624021
C	-3.031274 -2.703257 -0.706398
C	-5.155965 -1.701338 -1.327560
C	5.902320 -1.541917 -2.596883
C	-4.982650 2.593347 0.511486
C	3.775341 3.700620 1.207259
C	-3.306318 0.895572 0.950389
C	2.457869 1.768425 1.859525
C	3.969468 2.793434 3.447301
C	-5.615507 0.491154 1.550408
C	6.410390 -2.719991 -2.031919
C	-5.821549 -2.646063 -0.529180
C	4.244488 -3.178907 -1.026447
C	-3.692734 -3.635558 0.100393
C	-3.761678 -1.754496 -1.444622
C	4.550958 -1.210712 -2.421538
C	-5.970284 1.750329 1.042245
C	4.353807 3.740264 2.485678
C	-3.642971 2.180664 0.507038
C	2.829374 2.715966 0.902520
C	3.018861 1.805982 3.138724
C	-4.279754 0.057959 1.507085
H	5.836665 3.808219 5.892456
H	5.723937 -6.166241 0.658940
H	5.901979 1.048936 -2.622525
H	4.707677 6.043140 1.375739
H	-6.921572 -2.345792 2.388360
H	-7.472598 -4.907176 1.963434
H	-7.090304 3.150446 -1.070398
H	-4.316440 0.938340 -2.334630
H	-3.374560 4.605224 -3.398829
H	-3.597654 4.515055 -1.762643
O	-3.026802 4.232520 -2.570169
H	-0.564430 3.976976 -0.244078
H	-0.092107 2.497957 0.190162
O	-0.614127 3.283609 0.447300
H	5.175764 1.165499 -0.620220
H	4.748642 2.509465 -1.528322
O	5.098004 1.600333 -1.533525
H	6.384863 0.283020 0.936409
H	4.865426 -0.311360 1.107885
O	5.454078 0.388122 0.687447
H	3.953971 -3.079237 2.112754
H	4.006372 -4.614751 1.583546
O	3.510022 -3.965402 2.121106
H	-0.712801 5.990770 -1.583940
H	-1.545099 4.702925 -2.168869
O	-0.671542 5.043458 -1.789297
H	3.146464 -1.614271 1.002152
H	3.293678 -0.994040 2.458877
O	3.818360 -1.374383 1.723632
H	-3.154285 2.478149 -2.580369
H	-2.528895 1.211945 -1.699268
O	-3.240571 1.513490 -2.354869
H	0.688964 4.272074 -2.057926
H	2.313822 3.848029 -2.037248
O	1.389026 3.556792 -2.145277
H	-8.216234 1.525314 -1.671265
H	-6.675637 1.568972 -2.157936
O	-7.442052 2.100725 -1.778686
 
