XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	0.311506 -0.023253 0.732031
Cu	0.824109 -0.555673 -2.650464
O	4.860724 4.960670 -3.697305
O	-6.965695 1.652947 -1.859204
O	0.490705 1.486452 -0.900369
O	-1.413616 0.678556 1.219433
O	-5.370571 4.616811 3.908109
O	3.561627 5.745484 2.614105
O	2.977173 3.607171 3.122687
O	-3.520616 5.328614 2.782844
O	2.022883 1.029749 -2.499778
O	-2.531386 -0.137664 -0.584181
O	-8.058608 2.948947 -0.339840
O	5.804592 6.217948 -2.032622
O	-3.566385 -3.619076 3.083575
O	3.073470 -3.139619 4.231599
O	-0.468851 -1.989297 -2.335396
O	2.242221 -1.569536 -1.736855
O	7.409831 -5.142926 0.031101
O	-5.171970 -6.399289 -2.390358
O	-3.508483 -5.662990 -3.778297
O	7.118147 -3.658716 -1.671876
O	-0.151679 -1.799410 -0.089023
O	2.151627 -0.448436 0.255401
O	4.291269 -5.023415 4.078239
O	-5.572969 -3.667013 2.033942
O	1.016339 0.434198 2.562566
O	-0.396114 0.265954 -3.920434
H	0.835466 -0.410782 3.198900
H	-0.602036 -0.228930 -4.730602
H	-1.286764 0.739629 -3.494103
H	2.005092 0.633755 2.510386
H	4.734506 5.743586 0.248546
H	-6.633651 3.884483 1.419792
H	3.311771 3.268682 -2.991068
H	-4.791283 0.721605 -0.846309
H	-2.620793 2.585368 2.362134
H	1.850839 2.633768 1.002257
H	-5.050140 -5.324915 -0.101802
H	5.988994 -4.726951 1.952449
H	-2.019854 -2.536926 1.183205
H	2.479909 -2.205822 1.995900
H	4.737561 -2.659489 -1.617836
H	-1.996707 -4.033179 -2.846623
C	5.007353 5.337547 -2.379490
C	-6.964647 2.248063 -0.762373
C	1.599628 1.753803 -1.505570
C	-2.461230 0.621123 0.451195
C	-4.545783 4.474085 2.998601
C	3.311656 4.593768 2.244617
C	-4.257927 -3.739231 2.038076
C	3.794885 -3.865829 3.538867
C	-0.768280 -2.287359 -1.117696
C	2.583900 -1.388880 -0.512619
C	6.715235 -4.151153 -0.596252
C	-4.167664 -5.696230 -2.568021
C	4.118959 4.579989 -1.469080
C	-5.828594 2.306785 0.175077
C	2.467206 2.862920 -1.044383
C	-3.605158 1.526164 0.763136
C	-4.621925 3.354122 1.996089
C	3.314514 4.208555 0.793351
C	-3.599170 -3.924844 0.704309
C	4.156843 -3.546692 2.128985
C	-1.881472 -3.218431 -0.851977
C	3.532836 -2.332420 0.124406
C	5.503344 -3.723100 0.117764
C	-3.546157 -4.819323 -1.553527
C	4.115814 4.924031 -0.106708
C	-5.786425 3.234217 1.228835
C	3.301123 3.540412 -1.941356
C	-4.745041 1.448473 -0.047082
C	-3.530831 2.499265 1.773927
C	2.485216 3.184566 0.319111
C	-4.148794 -4.749352 -0.287401
C	5.268937 -4.078749 1.459421
C	-2.443534 -3.193062 0.431370
C	3.321442 -2.635768 1.470912
C	4.603387 -2.889824 -0.567193
C	-2.425671 -4.030456 -1.851272
H	8.223232 -5.387391 -0.458549
H	5.457785 5.477229 -4.277829
H	3.200171 2.635882 2.854335
H	4.678530 -5.641180 3.428019
H	-3.951734 -6.244797 -4.430152
H	-8.787108 2.909521 -0.994386
H	-6.032222 -3.337116 1.075230
H	-3.094202 5.254997 1.847743
H	5.703848 1.738474 0.622432
H	4.814113 0.733291 -0.368726
O	4.978387 1.096502 0.600441
H	5.303633 -0.317549 -2.182219
H	3.835683 0.498236 -2.205591
O	4.664279 0.304769 -1.718142
H	-2.261263 5.941364 0.000229
H	-1.719086 4.457662 0.482352
O	-2.506672 5.119099 0.456950
H	-4.928884 -1.016721 -2.237131
H	-3.937390 -1.367941 -1.006311
O	-4.784246 -1.621532 -1.431164
H	-1.022399 -4.024173 4.610376
H	-2.073996 -3.503355 3.484099
O	-1.110694 -3.477490 3.811523
H	-7.357412 -2.802772 -0.323534
H	-5.752841 -2.305540 -0.694451
O	-6.428281 -2.824697 -0.060199
H	0.023838 4.608045 -0.670178
H	0.608085 5.384544 -2.009968
O	-0.158088 4.977616 -1.579748
H	-2.352580 2.205578 -2.590561
H	-2.445055 0.642760 -2.010203
O	-2.369908 1.195591 -2.842939
H	0.832665 3.382828 3.380861
H	0.323952 1.905356 2.880458
O	0.183006 2.898342 2.838094
H	6.680229 -2.173240 -2.444035
H	6.805384 -1.094069 -3.655772
O	6.349233 -1.324016 -2.832487
H	-5.701870 0.830635 -2.943103
H	-4.107862 0.678603 -3.335368
O	-4.969751 0.221341 -3.184257
H	-1.445833 4.133850 -2.095134
H	-2.889985 3.927611 -1.402146
O	-2.285512 3.582699 -2.086195
H	-0.405366 2.765214 0.019042
H	-0.246346 3.384190 1.543629
O	-0.516631 3.586935 0.557697
H	3.984535 0.759744 3.329783
H	4.138272 1.081034 1.667327
O	3.546638 1.183949 2.571139
H	1.551263 -2.094907 4.132484
H	-0.066032 -2.211130 3.880822
O	0.734098 -1.604257 3.898279
H	0.050434 -3.906164 2.447298
H	0.394907 -3.205742 1.046532
O	0.706640 -3.851090 1.714855
 
