XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	1.115087 0.128996 -1.566700
Cu	0.931991 -0.662386 1.534335
O	-3.352802 -5.668300 1.460030
O	6.469873 -3.929415 3.113932
O	-0.137696 -1.314595 -1.855774
O	2.621699 -1.029440 -1.141315
O	7.537023 -4.459985 -3.184001
O	-6.359179 -1.174019 -1.984138
O	-4.623839 0.003751 -2.785504
O	6.291632 -2.802063 -4.075285
O	0.116479 -2.175246 0.249921
O	2.693041 -1.358254 1.122641
O	8.055828 -4.757672 1.684014
O	-5.528787 -5.162250 0.976594
O	1.986766 6.051503 -2.479931
O	-5.720349 2.976811 -0.840943
O	1.555680 1.243172 1.521558
O	-0.906296 -0.188890 1.966413
O	-6.802976 -2.643002 1.854934
O	2.206920 7.248809 3.795307
O	1.927764 5.124683 4.608721
O	-4.896518 -3.014477 3.069592
O	1.911413 1.668098 -0.704041
O	-1.118178 0.934159 0.001804
O	-7.116405 1.255533 -1.308743
O	2.887265 7.756444 -1.335223
O	0.161437 1.312156 -2.806958
O	0.850333 -1.908409 3.190942
H	0.389913 2.277774 -2.885642
H	-0.035424 -2.063968 3.558453
H	1.436475 -2.680224 3.242401
H	-0.814297 1.144889 -2.942015
H	-5.729067 -3.269085 -0.719921
H	7.660198 -4.377234 -0.667484
H	-1.698607 -4.134257 0.563888
H	4.675158 -2.599315 1.892361
H	4.354144 -2.138936 -2.349825
H	-2.379048 -1.165363 -2.444485
H	2.323170 7.306569 1.332496
H	-6.902617 -0.473207 0.740859
H	2.313363 3.838166 -1.280222
H	-3.496215 2.029675 -0.066403
H	-3.068363 -1.458574 2.424914
H	1.877122 3.353508 2.952349
C	-4.317640 -4.943112 0.811209
C	6.898580 -4.072172 1.960719
C	-0.526016 -2.043870 -0.849747
C	3.155044 -1.504311 -0.070341
C	6.706278 -3.570287 -3.007746
C	-5.119880 -1.076171 -2.191173
C	2.394015 6.489354 -1.390649
C	-6.059358 1.791431 -0.668747
C	1.847879 2.010561 0.541268
C	-1.625090 0.387083 1.060645
C	-5.558060 -2.299075 2.299897
C	2.102023 6.030761 3.595368
C	-3.757195 -3.896345 -0.072985
C	6.244231 -3.542139 0.741031
C	-1.905941 -2.604661 -0.948114
C	4.412877 -2.286182 -0.226831
C	6.108500 -3.264276 -1.669039
C	-4.174960 -2.088403 -1.639374
C	2.350568 5.681520 -0.142612
C	-5.286409 0.895832 0.258367
C	2.084431 3.459749 0.806554
C	-3.107342 0.295933 1.165995
C	-5.054680 -1.042158 1.697540
C	2.154003 5.390611 2.258876
C	-4.658125 -3.115941 -0.817491
C	6.760539 -3.784736 -0.538397
C	-2.380173 -3.608193 -0.095064
C	5.070907 -2.788853 0.900059
C	4.928007 -2.524225 -1.510387
C	-2.795363 -1.902126 -1.769516
C	2.299507 6.234531 1.145078
C	-5.858360 -0.220182 0.889667
C	2.262510 4.293040 -0.298405
C	-3.920682 1.161295 0.421999
C	-3.685141 -0.781314 1.844194
C	2.031079 4.001256 2.096210
H	-7.011841 -3.578802 2.066711
H	-3.755753 -6.308628 2.082680
H	-3.628765 0.365268 -2.656901
H	-7.017922 0.284085 -1.583294
H	1.889948 5.564050 5.483879
H	8.470379 -5.105615 2.500826
H	3.296451 8.004308 -0.482967
H	5.740321 -2.031353 -3.840497
H	-4.153825 3.607011 -1.741618
H	-2.517442 3.758535 -1.353318
O	-3.222512 3.444141 -2.004883
H	-0.955212 2.734255 -0.238439
H	-0.429358 3.816863 -1.340489
O	-1.087906 3.628304 -0.628395
H	-2.056626 0.938858 -1.476471
H	-2.827123 2.129576 -2.348718
O	-2.459426 1.126780 -2.372091
H	-0.399246 4.288117 -3.552185
H	1.000081 4.736472 -2.862106
O	0.304890 4.022866 -2.934001
 
