XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	0.256562 -0.257543 -0.873141
Cu	0.318459 -0.552339 1.865153
O	-4.911802 -5.129843 2.415320
O	5.310629 -4.701797 3.535728
O	-0.427054 -2.044192 -0.796528
O	2.136490 -0.931025 -0.594669
O	7.641612 -3.435441 -2.327643
O	-5.393482 -3.896522 -3.953833
O	-3.952120 -2.149131 -4.065680
O	5.786854 -2.829066 -3.466518
O	-1.080145 -2.034600 1.401643
O	1.803521 -1.766473 1.511710
O	7.055689 -5.338089 2.195891
O	-6.527242 -5.469341 0.831089
O	3.166100 4.195553 -3.537580
O	-5.371755 3.290425 -2.220305
O	1.658141 1.047245 1.634616
O	-1.185535 0.692554 1.866118
O	-6.388054 3.728655 3.938177
O	5.778733 6.071222 2.053772
O	4.728968 4.616370 3.479984
O	-4.601944 2.683172 4.921903
O	0.815034 1.538876 -0.434816
O	-1.696856 0.358071 -0.336680
O	-7.218611 3.502152 -0.958163
O	4.546481 5.852706 -2.950697
O	0.053869 0.089455 -2.930473
O	0.402032 -1.076131 3.931147
H	0.500874 0.830449 -3.392108
H	-0.413136 -1.148991 4.453338
H	1.022326 -1.802991 4.110566
H	-0.876284 -0.087722 -3.230893
H	-5.856090 -4.510191 -1.455839
H	7.063011 -4.421743 -0.038087
H	-2.992887 -3.871375 1.718403
H	3.659401 -3.202311 2.316117
H	4.041346 -1.808233 -1.714295
H	-2.105549 -2.555348 -2.272083
H	5.077092 5.773397 -0.271911
H	-6.451930 3.679923 1.594132
H	2.143632 2.917339 -1.707157
H	-3.628653 1.764093 -1.074552
H	-3.034558 1.633890 3.189500
H	3.148320 3.088361 2.459411
C	-5.416655 -5.015418 1.134876
C	5.885486 -4.661608 2.439241
C	-1.210784 -2.399519 0.181119
C	2.470299 -1.659246 0.410897
C	6.443393 -3.159109 -2.299051
C	-4.522763 -3.190551 -3.425015
C	3.750397 4.797224 -2.625149
C	-5.892035 3.184923 -1.106962
C	1.602338 1.759718 0.582105
C	-1.949848 0.827335 0.837622
C	-5.217060 3.003826 3.898104
C	4.971152 5.150924 2.241955
C	-4.494970 -4.308628 0.218191
C	5.411325 -3.899740 1.259947
C	-2.426166 -3.152127 -0.239737
C	3.734430 -2.441228 0.297346
C	5.633410 -3.154517 -1.040517
C	-4.057438 -3.456848 -2.017795
C	3.616500 4.407634 -1.190931
C	-5.150629 2.736791 0.111586
C	2.533284 2.909812 0.394894
C	-3.213466 1.597949 1.036425
C	-4.808962 2.666036 2.514812
C	4.165479 4.509331 1.174926
C	-4.894621 -4.132829 -1.118976
C	6.127190 -3.880910 0.055754
C	-3.270098 -3.790966 0.673725
C	4.210723 -3.183041 1.382382
C	4.442815 -2.425190 -0.914289
C	-2.802072 -3.021926 -1.586292
C	4.345889 4.978004 -0.137470
C	-5.570033 3.073496 1.407488
C	2.707772 3.380239 -0.908987
C	-3.968289 2.000993 -0.071246
C	-3.628603 1.932915 2.332158
C	3.267186 3.465722 1.449502
H	-6.640798 3.945877 4.859607
H	-5.541997 -5.610389 2.991530
H	-3.417146 -1.431173 -3.556343
H	-7.613113 3.235992 -0.105219
H	5.269805 5.048675 4.173560
H	7.353170 -5.834620 2.986471
H	4.963065 6.321114 -2.202103
H	4.812950 -2.798031 -3.395945
H	1.948736 3.068325 -3.948356
H	0.896843 2.542191 -5.059917
O	1.127089 2.535870 -4.115659
H	-3.814700 2.696975 -3.114583
H	-2.158204 2.632708 -2.808442
O	-2.991577 2.173060 -3.167864
H	-2.508674 -0.275050 -1.954265
H	-2.888884 0.726653 -3.171374
O	-2.636444 -0.261092 -2.928766
H	-0.409882 2.570750 -1.484259
H	-0.087003 2.984721 -3.002596
O	-0.764136 3.023165 -2.278284
 
