XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	-0.003399 -0.001300 -1.351841
Cu	0.012242 0.008712 1.364228
O	2.374387 -5.769753 3.356208
O	-5.937716 -2.223166 3.539814
O	0.123189 -1.960941 -1.136457
O	-1.969566 -0.112576 -1.057762
O	-7.974912 -1.512965 -2.497356
O	0.658530 -8.126470 -2.392745
O	0.667663 -6.259994 -3.664866
O	-6.371451 -0.243868 -3.451528
O	0.761450 -1.828583 1.061789
O	-1.818485 -0.742998 1.140136
O	-7.871955 -2.383433 2.323831
O	2.522078 -7.809906 2.327560
O	-0.692388 6.223132 -3.552018
O	6.352684 0.173951 -3.353605
O	-0.740331 1.831160 1.078402
O	1.837844 0.730356 1.146009
O	7.902716 2.286491 2.361737
O	-2.565030 7.780510 2.389981
O	-2.413202 5.738406 3.416376
O	5.970471 2.143150 3.584395
O	-0.117862 1.978481 -1.120929
O	1.978967 0.117299 -1.058779
O	8.025631 1.452358 -2.539569
O	-0.872696 8.171540 -2.429378
O	0.190588 0.383917 -3.470033
O	-0.215247 -0.257300 3.479249
H	0.069742 1.335482 -3.635810
H	0.510773 -0.533453 4.060619
H	-1.057944 -0.685096 3.706971
H	0.965520 0.034242 -3.940349
H	1.685284 -7.731445 -0.088719
H	-7.708255 -1.778595 -0.010486
H	1.569841 -3.952778 1.995269
H	-3.981001 -1.420169 2.132492
H	-4.110860 -0.456404 -2.033514
H	0.255620 -4.150388 -2.069987
H	-1.870526 7.697802 0.022280
H	7.751987 1.642806 0.115062
H	-0.366408 4.222807 -2.081896
H	4.213185 0.366596 -2.027258
H	3.976296 1.414632 2.142400
H	-1.524732 3.934368 2.053139
C	2.228592 -6.609797 2.273284
C	-6.535851 -2.099724 2.461970
C	0.572889 -2.469785 -0.038011
C	-2.469689 -0.560081 0.042279
C	-6.872948 -0.975929 -2.396439
C	0.760013 -6.902538 -2.446923
C	-0.862267 6.794952 -2.475227
C	6.796983 0.837890 -2.417958
C	-0.563805 2.479454 -0.018171
C	2.482898 0.548094 0.044643
C	6.557542 2.019718 2.502855
C	-2.270239 6.577865 2.340282
C	1.694196 -5.913120 1.079714
C	-5.916612 -1.638964 1.196824
C	0.898750 -3.925699 -0.051366
C	-3.924286 -0.889321 0.041326
C	-6.028544 -1.071739 -1.162885
C	0.983817 -6.043987 -1.240812
C	-1.058456 6.058258 -1.186483
C	6.061670 1.024093 -1.127285
C	-0.907489 3.932391 -0.014331
C	3.941970 0.866068 0.052991
C	5.931435 1.583753 1.233556
C	-1.732250 5.890566 1.143383
C	1.476224 -6.665367 -0.082842
C	-6.654450 -1.521524 0.012028
C	1.406954 -4.540002 1.099444
C	-4.549628 -1.322514 1.214247
C	-4.660205 -0.765728 -1.147621
C	0.685712 -4.673215 -1.219375
C	-1.565117 6.654326 -0.024078
C	6.685298 1.445287 0.056585
C	-0.741161 4.690151 -1.177919
C	4.691262 0.720166 -1.119982
C	4.558267 1.302057 1.233486
C	-1.400779 4.529505 1.155572
H	8.299590 2.566565 3.212683
H	2.730420 -6.256415 4.128722
H	0.917507 -5.316183 -3.650016
H	8.241587 2.085994 -1.828886
H	-2.767901 6.214200 4.196193
H	-8.262221 -2.692701 3.167692
H	-0.882036 8.558233 -1.533004
H	-5.558959 0.261203 -3.257062
 
