XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	0.039776 0.103065 0.993950
Cu	0.495414 -0.263418 -1.718742
O	-3.367831 -5.820376 -3.052880
O	5.661701 -3.914987 -2.447813
O	-0.692176 -1.728170 0.944628
O	1.743733 -0.772789 1.551758
O	5.529543 -4.960188 4.076551
O	-6.395404 -3.728696 2.321082
O	-5.110569 -1.912624 2.737014
O	3.391969 -4.210293 4.270651
O	-0.621411 -1.926928 -1.341136
O	2.046584 -1.012534 -0.703657
O	6.790864 -5.204248 -0.934179
O	-5.385517 -6.256465 -2.060400
O	2.110966 6.231353 2.688071
O	-4.113124 4.368548 2.015784
O	1.357466 1.527311 -1.577115
O	-1.254036 0.720746 -2.208097
O	-7.697708 2.558271 -2.714701
O	5.563121 6.212816 -2.711440
O	4.925226 4.207491 -3.617632
O	-6.304609 1.387420 -4.103876
O	1.065016 1.762375 0.677083
O	-1.599160 0.600926 0.045459
O	-6.112877 3.297116 2.210804
O	3.098547 7.814509 1.451587
O	-0.942429 1.025140 2.800164
O	1.184662 -0.783643 -3.645266
H	-0.199862 1.076015 3.439840
H	0.641532 -0.632593 -4.431993
H	1.951488 -1.431459 -3.767901
H	-1.216985 1.990317 2.557669
H	-5.726464 -4.889010 0.069129
H	5.997613 -5.052374 1.373617
H	-1.994696 -4.182944 -1.983945
H	4.102536 -2.270520 -1.326812
H	3.296455 -2.049293 2.872734
H	-2.763594 -2.244893 1.759302
H	4.388104 6.700672 -0.598591
H	-6.794300 3.172813 -0.590447
H	1.428183 4.170625 1.318614
H	-2.764826 2.499597 0.747423
H	-4.009172 1.035636 -3.099675
H	3.296485 2.959003 -2.360896
C	-4.306609 -5.652208 -2.060044
C	5.875834 -4.238709 -1.267305
C	-1.081147 -2.240611 -0.178928
C	2.420282 -1.172584 0.503864
C	4.590434 -4.320594 3.602437
C	-5.371568 -3.085910 2.079195
C	2.655457 6.530265 1.618916
C	-4.990384 3.615789 1.545966
C	1.513404 2.156420 -0.474939
C	-1.934049 0.974956 -1.169000
C	-6.492070 1.975206 -3.029662
C	4.872247 5.184662 -2.657958
C	-3.868794 -4.685667 -1.024381
C	5.188627 -3.665442 -0.088463
C	-2.257948 -3.146153 -0.099451
C	3.580859 -2.064161 0.751720
C	4.615835 -3.651227 2.264488
C	-4.381406 -3.496126 1.031756
C	2.858973 5.567984 0.497769
C	-4.792637 2.945170 0.218091
C	2.287664 3.430153 -0.506819
C	-3.246336 1.678785 -1.171313
C	-5.482778 2.133538 -1.957708
C	3.909084 4.872277 -1.577401
C	-4.751173 -4.411196 0.035679
C	5.346655 -4.201078 1.202512
C	-2.632395 -4.024111 -1.121755
C	4.285937 -2.618096 -0.318416
C	3.802926 -2.533905 2.046913
C	-3.109682 -2.922088 0.989427
C	3.759729 5.813330 -0.548466
C	-5.792371 2.790145 -0.752440
C	2.130420 4.365768 0.517761
C	-3.530297 2.405067 -0.007140
C	-4.209232 1.569198 -2.175343
C	3.171485 3.680201 -1.562830
H	-8.349149 2.435795 -3.436266
H	-3.678400 -6.458210 -3.728796
H	-4.325688 -1.350125 2.460675
H	-6.279581 2.269804 2.191101
H	5.571473 4.425401 -4.321025
H	7.230338 -5.572851 -1.728776
H	3.406712 8.035161 0.551631
H	2.625321 -3.860153 3.743686
H	1.602012 -4.087989 -1.023892
H	0.681226 -3.180616 -2.001707
O	1.514034 -3.691094 -1.942619
H	2.488870 1.309975 3.562073
H	1.698273 1.803400 2.231248
O	1.745690 1.835679 3.227129
H	4.976493 1.253480 0.102402
H	4.054189 0.615222 -1.084568
O	4.105997 0.882067 -0.112762
H	-1.299870 4.367275 -0.772999
H	-0.991366 3.649886 0.647703
O	-0.750964 3.708127 -0.317543
H	-0.672173 3.908772 2.861566
H	-2.326249 3.938656 2.404779
O	-1.451225 3.498818 2.299239
H	3.878181 -2.853276 -3.710827
H	2.546505 -3.008392 -2.702953
O	3.122335 -2.385068 -3.316363
H	1.416415 -4.183579 1.322459
H	1.659839 -5.625833 0.603771
O	1.536009 -4.674168 0.467410
H	1.115288 4.980427 3.422233
H	1.143631 3.341653 3.645490
O	0.586757 4.158843 3.533728
H	-6.429561 0.055644 2.555741
H	-4.951114 0.620516 2.256204
O	-5.921757 0.825286 2.247825
H	3.684344 -0.715982 -2.831981
H	2.916231 0.672801 -2.835164
O	3.774269 0.249759 -2.636304
H	-2.922720 0.123201 1.240148
H	-2.557786 0.253195 2.750038
O	-3.304194 -0.017611 2.145026
H	1.179035 -2.312482 2.419361
H	0.240659 -3.423217 3.103194
O	1.133720 -3.245620 2.758287
 
