XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	0.934914 0.076699 -1.749442
Cu	0.657087 -0.373123 1.386266
O	-4.384013 -4.872239 1.438028
O	5.503056 -4.518595 3.317193
O	-0.510498 -1.181509 -1.923537
O	2.287049 -1.186165 -1.139698
O	6.618727 -5.434494 -2.935853
O	-6.677164 0.010167 -2.033210
O	-4.800241 0.921080 -2.850809
O	5.750933 -3.581586 -3.891283
O	-0.426247 -1.883581 0.251293
O	2.249521 -1.443809 1.132127
O	6.973968 -5.638976 1.965046
O	-6.446304 -3.964488 1.054300
O	4.026611 5.802816 -2.854091
O	-5.718150 4.188247 -0.756173
O	1.627046 1.321937 1.009838
O	-1.052206 0.487403 1.697326
O	-7.177429 -1.280680 1.929120
O	4.143751 6.611028 3.506760
O	3.039511 4.721017 4.182874
O	-5.246606 -1.896083 2.998529
O	1.954869 1.641271 -1.230955
O	-1.199912 1.367958 -0.389424
O	-7.201501 2.566076 -1.325750
O	5.300709 7.049313 -1.469855
O	0.152120 1.177896 -3.202229
O	0.318533 -1.383637 3.143937
H	0.632699 2.004058 -3.380742
H	-0.576330 -1.325365 3.517259
H	0.751150 -2.240398 3.288908
H	-0.843281 1.297270 -3.207756
H	-6.363537 -2.115338 -0.712635
H	6.714778 -5.275517 -0.407826
H	-2.517328 -3.597436 0.566617
H	3.980560 -2.964011 1.999858
H	3.866725 -2.592014 -2.264432
H	-2.719858 -0.552368 -2.431684
H	4.421058 6.712432 1.052034
H	-7.082251 0.862532 0.780098
H	3.165500 3.691688 -1.787540
H	-3.466632 2.915767 -0.328176
H	-3.289827 -0.563606 2.219986
H	2.438721 3.163052 2.422524
C	-5.223085 -3.972087 0.839678
C	5.936093 -4.767457 2.183894
C	-1.027796 -1.739598 -0.866472
C	2.713754 -1.705004 -0.040271
C	5.971309 -4.397778 -2.801359
C	-5.442843 -0.076212 -2.215757
C	4.391255 6.041756 -1.703013
C	-6.095007 3.013289 -0.677153
C	2.061747 1.995447 0.011438
C	-1.726061 1.037370 0.743576
C	-5.868398 -1.102185 2.273228
C	3.594655 5.535869 3.228533
C	-4.513045 -3.033246 -0.059523
C	5.411604 -4.179289 0.928322
C	-2.484277 -2.055778 -0.946618
C	3.834872 -2.678683 -0.135055
C	5.394858 -3.957961 -1.491068
C	-4.645014 -1.190873 -1.636361
C	3.887969 5.278346 -0.517402
C	-5.348875 2.009442 0.156184
C	2.738942 3.292803 0.289227
C	-3.201140 1.156003 0.916655
C	-5.255269 0.075007 1.614219
C	3.464203 4.985822 1.858921
C	-5.281581 -2.127742 -0.808641
C	5.919803 -4.541720 -0.325812
C	-3.108421 -2.968651 -0.089699
C	4.370255 -3.244028 1.026819
C	4.344183 -3.034511 -1.393634
C	-3.252204 -1.215729 -1.761262
C	3.982969 5.748943 0.799085
C	-6.005962 0.980356 0.846838
C	3.254597 4.050211 -0.767601
C	-3.950909 2.103440 0.204560
C	-3.859157 0.171781 1.662450
C	2.843622 3.755230 1.609681
H	-7.491107 -2.182829 2.158932
H	-4.868714 -5.441417 2.071478
H	-3.798950 1.048653 -2.768298
H	-7.186209 1.602339 -1.599618
H	3.135038 5.103519 5.080039
H	7.304427 -6.022227 2.804118
H	5.649421 7.091896 -0.558825
H	5.371150 -2.707025 -3.680904
H	-2.551030 2.685735 -2.798161
H	-1.945612 1.660533 -1.609167
O	-2.339192 1.759745 -2.577706
 
