Cu
	x	y	z
x     7.682    0.000    0.000
y    -3.841    6.653    0.000
z     0.000    0.000   21.272

Cu-relax
Cu1   -1.280   2.218   2.000
Cu2    3.841   2.218   2.000
Cu3    5.121   0.000   2.000
Cu4    0.000   0.000   2.000
Cu5    1.280   2.218   2.000
Cu6   -0.000   4.435   2.000
Cu7   -2.561   4.435   2.000
Cu8    2.561   4.435   2.000
Cu9    2.561   0.000   2.000
Cu10    0.000   5.913   4.038
Cu11    2.561   1.478   4.038
Cu12    1.280   3.696   4.037
Cu13    3.841   3.696   4.038
Cu14   -1.280   3.696   4.038
Cu15    2.561   5.913   4.038
Cu16    5.122   1.478   4.038
Cu17    0.000   1.478   4.038
Cu18   -2.560   5.913   4.038
Cu19   -0.000   2.957   6.073
Cu20    5.121   2.957   6.073
Cu21    2.561   2.957   6.073
Cu22    1.280   0.739   6.073
Cu23    3.841   5.174   6.073
Cu24    6.401   0.739   6.073
Cu25   -1.280   5.174   6.073
Cu26    1.280   5.174   6.073
Cu27    3.841   0.739   6.073
Cu28    2.561   4.435   8.123
Cu29    1.280   2.218   8.123
Cu30   -2.561   4.435   8.124
Cu31    3.841   2.218   8.123
Cu32   -0.000   4.435   8.124
Cu33    0.000   0.000   8.123
Cu34    5.121   0.000   8.123
Cu35    2.561   0.000   8.124
Cu36   -1.280   2.218   8.123

Cu-NO
O1    2.492   2.358  10.759
N2    2.504   2.341   9.543
Cu3   -1.280   2.218   2.000
Cu4    3.841   2.218   2.000
Cu5    5.121   0.000   2.000
Cu6    0.000   0.000   2.000
Cu7    1.280   2.218   2.000
Cu8   -0.000   4.435   2.000
Cu9   -2.561   4.435   2.000
Cu10    2.561   4.435   2.000
Cu11    2.561   0.000   2.000
Cu12   -0.016   5.919   4.045
Cu13    2.544   1.477   4.036
Cu14    1.263   3.697   4.036
Cu15    3.823   3.697   4.036
Cu16   -1.298   3.696   4.039
Cu17    2.543   5.914   4.040
Cu18    5.102   1.479   4.040
Cu19   -0.015   1.479   4.042
Cu20   -2.578   5.919   4.043
Cu21   -0.026   2.949   6.083
Cu22    5.078   2.946   6.083
Cu23    2.528   2.949   6.075
Cu24    1.254   0.751   6.097
Cu25    3.804   5.167   6.076
Cu26    6.368   0.734   6.072
Cu27   -1.312   5.178   6.069
Cu28    1.253   5.166   6.081
Cu29    3.804   0.755   6.099
Cu30    2.519   4.453   8.142
Cu31    1.149   2.215   8.180
Cu32    5.091   4.440   8.109
Cu33    3.877   2.217   8.193
Cu34   -0.055   4.443   8.112
Cu35    3.789   6.637   8.114
Cu36    5.090  -0.012   8.118
Cu37   -1.321   6.620   8.125
Cu38    6.354   2.212   8.118

Cu-HNO
H1    0.536   2.461  10.718
O2    2.428   2.310  10.858
N3    1.393   2.334  10.144
Cu4   -1.280   2.218   2.000
Cu5    3.841   2.218   2.000
Cu6    5.121   0.000   2.000
Cu7    0.000   0.000   2.000
Cu8    1.280   2.218   2.000
Cu9   -0.000   4.435   2.000
Cu10   -2.561   4.435   2.000
Cu11    2.561   4.435   2.000
Cu12    2.561   0.000   2.000
Cu13   -0.003   5.916   4.041
Cu14    2.558   1.481   4.043
Cu15    1.280   3.695   4.046
Cu16    3.831   3.695   4.045
Cu17   -1.275   3.693   4.044
Cu18    2.559   5.915   4.039
Cu19    5.119   1.480   4.042
Cu20   -0.001   1.481   4.042
Cu21   -2.564   5.924   4.048
Cu22    0.015   2.948   6.106
Cu23    5.118   2.961   6.071
Cu24    2.548   2.948   6.111
Cu25    1.278   0.766   6.109
Cu26    3.837   5.177   6.074
Cu27    6.403   0.743   6.076
Cu28   -1.283   5.174   6.072
Cu29    1.278   5.175   6.076
Cu30    3.835   0.744   6.082
Cu31    2.568   4.461   8.115
Cu32    1.277   2.216   8.241
Cu33   -2.561   4.436   8.116
Cu34   -0.013   4.454   8.122
Cu35    3.876   2.214   8.123
Cu36   -1.269   6.634   8.113
Cu37    7.670  -0.009   8.124
Cu38    5.120   0.001   8.123
Cu39    6.378   2.217   8.107

Cu-HNOH
H1    0.595   2.560  10.748
H2    2.325   2.460  11.789
O3    2.543   2.245  10.857
N4    1.376   2.346  10.117
Cu5   -1.280   2.218   2.000
Cu6    3.841   2.218   2.000
Cu7    5.121   0.000   2.000
Cu8    0.000   0.000   2.000
Cu9    1.280   2.218   2.000
Cu10   -0.000   4.435   2.000
Cu11   -2.561   4.435   2.000
Cu12    2.561   4.435   2.000
Cu13    2.561   0.000   2.000
Cu14   -0.001   5.914   4.040
Cu15    2.559   1.481   4.043
Cu16    1.283   3.694   4.046
Cu17    3.835   3.694   4.045
Cu18   -1.270   3.692   4.045
Cu19    2.562   5.914   4.039
Cu20    5.122   1.478   4.040
Cu21    0.003   1.480   4.042
Cu22   -2.559   5.921   4.049
Cu23    0.028   2.944   6.109
Cu24    5.129   2.961   6.067
Cu25    2.556   2.948   6.108
Cu26    1.286   0.763   6.109
Cu27    3.846   5.175   6.074
Cu28    6.412   0.740   6.074
Cu29   -1.274   5.170   6.071
Cu30    1.286   5.171   6.075
Cu31    3.843   0.741   6.073
Cu32    2.581   4.455   8.118
Cu33    1.299   2.207   8.231
Cu34   -2.549   4.432   8.115
Cu35    0.000   4.448   8.123
Cu36   -1.251   6.628   8.104
Cu37    3.895   2.210   8.098
Cu38   -3.842   6.638   8.120
Cu39    5.134  -0.004   8.115
Cu40   -1.290   2.214   8.102

Cu-NH2OH
H1    0.847   1.448  10.726
H2    0.874   3.103  10.684
H3    2.578   2.344  11.845
O4    2.679   2.251  10.874
N5    1.338   2.259  10.335
Cu6   -1.280   2.218   2.000
Cu7    3.841   2.218   2.000
Cu8    5.121   0.000   2.000
Cu9    0.000   0.000   2.000
Cu10    1.280   2.218   2.000
Cu11   -0.000   4.435   2.000
Cu12   -2.561   4.435   2.000
Cu13    2.561   4.435   2.000
Cu14    2.561   0.000   2.000
Cu15   -0.001   5.916   4.044
Cu16    2.558   1.481   4.050
Cu17    1.281   3.694   4.048
Cu18    3.831   3.693   4.049
Cu19   -1.274   3.692   4.051
Cu20    2.559   5.915   4.040
Cu21    5.119   1.480   4.043
Cu22    0.002   1.481   4.047
Cu23   -2.562   5.924   4.049
Cu24    0.021   2.947   6.116
Cu25    5.117   2.960   6.074
Cu26    2.545   2.948   6.122
Cu27    1.280   0.764   6.117
Cu28    3.842   5.177   6.071
Cu29    6.403   0.744   6.075
Cu30   -1.284   5.176   6.071
Cu31    1.279   5.173   6.077
Cu32    3.838   0.745   6.087
Cu33    2.569   4.463   8.113
Cu34    1.283   2.222   8.269
Cu35   -2.560   4.439   8.117
Cu36   -0.010   4.456   8.112
Cu37   -1.269   6.637   8.116
Cu38    3.866   2.218   8.132
Cu39    7.669  -0.010   8.114
Cu40    5.124   0.000   8.128
Cu41    6.386   2.217   8.114

Cu-NH2
H1    0.039   2.796  10.332
H2    1.458   3.629  10.316
N3    0.734   3.225   9.718
Cu4   -1.280   2.218   2.000
Cu5    3.841   2.218   2.000
Cu6    5.121   0.000   2.000
Cu7    0.000   0.000   2.000
Cu8    1.280   2.218   2.000
Cu9   -0.000   4.435   2.000
Cu10   -2.561   4.435   2.000
Cu11    2.561   4.435   2.000
Cu12    2.561   0.000   2.000
Cu13    0.023   5.877   4.042
Cu14    2.583   1.443   4.043
Cu15    1.301   3.658   4.045
Cu16    3.862   3.656   4.034
Cu17   -1.253   3.661   4.044
Cu18    2.579   5.877   4.036
Cu19    5.146   1.444   4.042
Cu20    0.027   1.448   4.045
Cu21   -2.520   5.887   4.053
Cu22    0.052   2.894   6.110
Cu23    5.166   2.902   6.067
Cu24    2.594   2.886   6.087
Cu25    1.331   0.706   6.108
Cu26    3.898   5.116   6.048
Cu27    6.454   0.667   6.065
Cu28   -1.197   5.089   6.111
Cu29    1.316   5.097   6.091
Cu30    3.884   0.672   6.072
Cu31    2.682   4.384   8.061
Cu32    1.356   2.086   8.244
Cu33   -2.508   4.350   8.109
Cu34    0.040   4.362   8.258
Cu35    3.899   2.132   8.108
Cu36   -1.216   6.562   8.114
Cu37   -3.791   6.561   8.109
Cu38    1.335   6.566   8.109
Cu39    6.394   2.094   8.065

Cu-NH3
H1    0.770   3.357  10.574
H2    0.629   1.724  10.743
H3    2.124   2.432  10.726
N4    1.190   2.462  10.313
Cu5   -1.280   2.218   2.000
Cu6    3.841   2.218   2.000
Cu7    5.121   0.000   2.000
Cu8    0.000   0.000   2.000
Cu9    1.280   2.218   2.000
Cu10   -0.000   4.435   2.000
Cu11   -2.561   4.435   2.000
Cu12    2.561   4.435   2.000
Cu13    2.561   0.000   2.000
Cu14    0.000   5.916   4.036
Cu15    2.557   1.483   4.045
Cu16    1.281   3.694   4.041
Cu17    3.833   3.694   4.047
Cu18   -1.273   3.694   4.044
Cu19    2.563   5.915   4.036
Cu20    5.122   1.482   4.037
Cu21    0.004   1.482   4.042
Cu22   -2.562   5.928   4.046
Cu23    0.017   2.953   6.105
Cu24    5.120   2.965   6.069
Cu25    2.541   2.952   6.112
Cu26    1.281   0.775   6.119
Cu27    3.845   5.182   6.068
Cu28    6.407   0.747   6.075
Cu29   -1.284   5.185   6.063
Cu30    1.283   5.178   6.070
Cu31    3.839   0.747   6.074
Cu32    2.573   4.470   8.098
Cu33    1.273   2.239   8.266
Cu34   -2.559   4.444   8.112
Cu35   -0.013   4.477   8.079
Cu36    2.570   0.003   8.116
Cu37    3.857   2.222   8.111
Cu38   -0.009  -0.002   8.114
Cu39    5.122   0.009   8.113
Cu40    6.376   2.222   8.100

Cu-C3H5O3N
H1    2.108   5.345  10.691
H2    0.508   4.552  10.833
H3    3.459   1.292  11.041
H4    1.446   4.943  12.295
H5   -0.035   1.221  11.276
O6    4.400   4.176  11.089
O7    4.204   1.943  11.018
O8    0.237   2.162  11.284
N9    1.607   2.111  11.194
C10    3.676   3.186  11.097
C11    2.182   3.272  11.178
C12    1.521   4.604  11.251
Cu13   -1.280   2.218   2.000
Cu14    3.841   2.218   2.000
Cu15    5.121   0.000   2.000
Cu16    0.000   0.000   2.000
Cu17    1.280   2.218   2.000
Cu18   -0.000   4.435   2.000
Cu19   -2.561   4.435   2.000
Cu20    2.561   4.435   2.000
Cu21    2.561   0.000   2.000
Cu22    0.002   5.912   4.040
Cu23    2.565   1.478   4.039
Cu24    1.285   3.696   4.039
Cu25    3.847   3.696   4.040
Cu26   -1.276   3.695   4.040
Cu27    2.564   5.915   4.043
Cu28    5.125   1.480   4.044
Cu29    0.003   1.478   4.042
Cu30   -2.556   5.914   4.039
Cu31    0.008   2.955   6.077
Cu32    5.134   2.960   6.082
Cu33    2.570   2.953   6.071
Cu34    1.288   0.736   6.077
Cu35    3.854   5.175   6.074
Cu36    6.408   0.740   6.085
Cu37   -1.277   5.173   6.080
Cu38    1.283   5.176   6.070
Cu39    3.847   0.733   6.074
Cu40    2.568   4.436   8.077
Cu41    1.294   2.212   8.108
Cu42   -2.551   4.436   8.140
Cu43    0.004   4.435   8.109
Cu44    2.568  -0.006   8.130
Cu45    0.008  -0.003   8.126
Cu46   -1.264   2.216   8.137
Cu47    3.853   2.206   8.090
Cu48    5.131  -0.004   8.125
