XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	0.282672 -0.201947 1.135239
Cu	0.494280 -0.140190 -1.623238
O	-4.235585 4.473450 -3.550590
O	5.141235 4.351352 -3.256612
O	-1.386873 0.687786 0.621935
O	1.268938 1.514429 1.020191
O	4.454703 6.700192 2.682762
O	-6.888884 3.153409 2.158390
O	-5.425514 1.691876 3.055685
O	3.616507 4.943210 3.827571
O	-0.908673 1.391897 -1.499266
O	1.899783 1.190611 -1.162007
O	6.041911 5.981564 -1.924094
O	-6.182215 5.028465 -2.481935
O	5.604220 -3.293923 3.643190
O	-4.708529 -2.298180 3.307501
O	1.772096 -1.608569 -1.198596
O	-1.067755 -1.382161 -1.566738
O	-6.612583 -4.684226 -2.156780
O	6.445891 -5.797017 -2.204357
O	4.837256 -4.664482 -3.377066
O	-4.920271 -4.192905 -3.622625
O	1.980898 -1.175395 1.048776
O	-0.648315 -1.905690 0.628249
O	-6.122008 -3.960383 2.804319
O	6.587871 -5.171712 2.869652
O	-0.602280 -0.271415 3.092111
O	0.607219 0.430511 -3.710753
H	-0.270272 -0.816664 3.820861
H	-0.130920 1.051066 -3.850170
H	1.455510 0.824370 -3.977216
H	-1.577530 -0.106290 3.154182
H	-6.344677 3.955369 -0.157342
H	5.227081 6.059242 0.349413
H	-2.753203 3.005256 -2.364429
H	3.530743 2.849480 -1.983071
H	2.354321 3.330376 2.103123
H	-3.317715 1.375799 1.548661
H	6.463354 -5.192039 0.193360
H	-6.257705 -4.078734 0.070432
H	3.750183 -2.438379 2.154970
H	-2.664969 -2.326526 1.764347
H	-2.925953 -3.090503 -2.451945
H	3.414254 -3.194780 -2.068933
C	-5.104980 4.420285 -2.480913
C	5.221609 4.903642 -2.150529
C	-1.644838 1.369167 -0.448444
C	1.946785 1.811995 -0.033984
C	4.003780 5.556194 2.654224
C	-5.830261 2.527357 2.054396
C	5.782442 -4.064820 2.701094
C	-5.108892 -3.116514 2.465163
C	2.320760 -1.768684 -0.047326
C	-1.340047 -1.966955 -0.455780
C	-5.363176 -4.193922 -2.469316
C	5.507088 -4.987988 -2.223395
C	-4.598612 3.572161 -1.377569
C	4.465878 4.497725 -0.942445
C	-2.929575 2.122050 -0.403429
C	2.870244 2.980044 0.066692
C	3.847787 4.768860 1.390495
C	-4.951006 2.645461 0.844222
C	5.157792 -3.868362 1.354763
C	-4.528600 -3.214584 1.099760
C	3.463662 -2.726968 0.036558
C	-2.653043 -2.671480 -0.346629
C	-4.641522 -3.689015 -1.276643
C	4.983944 -4.273948 -1.036252
C	-5.389895 3.441630 -0.226047
C	4.579866 5.192258 0.268782
C	-3.362966 2.909260 -1.473687
C	3.614149 3.386984 -1.044787
C	2.983191 3.669950 1.283832
C	-3.717078 1.994554 0.751228
C	5.611003 -4.515532 0.197421
C	-5.236849 -3.713900 -0.004814
C	4.088937 -2.960828 1.266358
C	-3.232945 -2.711257 0.924580
C	-3.356332 -3.150167 -1.456868
C	3.905602 -3.383859 -1.121407
H	-7.079991 -5.003928 -2.956483
H	-4.594551 5.044402 -4.261466
H	-4.593479 1.160673 2.956359
H	-6.311552 -4.661503 2.150460
H	5.199558 -5.148989 -4.147909
H	6.528912 6.237168 -2.734967
H	6.573850 -5.810018 2.131057
H	3.421497 3.989582 3.748122
H	-3.840452 -0.902486 3.444875
H	-3.440225 0.253248 4.502707
O	-3.365433 -0.031188 3.573230
 
