53
tepa_Cunitrite_PCM, electronic energy = -2878.32638141 a.u
 C   -0.676811   -2.003740    1.854772
 H   -0.177276   -2.668397    1.136948
 H   -0.559178   -2.454650    2.858089
 C   -2.165079   -1.982594    1.550437
 H   -2.522639   -3.012213    1.708151
 H   -2.705337   -1.385152    2.304550
 C   -2.622421   -1.543215    0.181377
 C   -3.929338   -1.859697   -0.217745
 C   -2.283190   -0.368530   -1.793890
 C   -4.411838   -1.403907   -1.439481
 H   -4.557146   -2.462039    0.441588
 C   -3.569629   -0.633299   -2.243840
 H   -1.581996    0.199548   -2.403489
 H   -5.427183   -1.646018   -1.760771
 H   -3.895476   -0.248959   -3.211291
 N    0.053958   -0.706751    1.842514
 N   -1.815987   -0.815482   -0.610604
Cu    0.184452   -0.255778   -0.241052
 C    1.410369   -0.955233    2.401817
 H    1.865278    0.020274    2.619331
 H    1.298187   -1.481174    3.367576
 C   -0.601605    0.346227    2.663675
 H   -1.047357   -0.124899    3.558822
 H    0.191833    1.010288    3.031782
 C    2.359369   -1.739827    1.492568
 H    3.124435   -2.220605    2.117176
 H    1.838370   -2.549514    0.957872
 C   -1.660966    1.226139    1.986093
 H   -2.412017    0.617457    1.466611
 H   -2.198362    1.740036    2.796116
 C    3.033514   -0.845324    0.492744
 C    4.420970   -0.853327    0.314181
 C    2.809076    0.842708   -1.088305
 C    5.003273    0.024036   -0.598030
 H    5.032232   -1.548360    0.891950
 C    4.179889    0.898157   -1.309647
 H    2.130370    1.480915   -1.650140
 H    6.084662    0.026702   -0.750827
 H    4.585929    1.603843   -2.035451
 C   -1.161128    2.275117    1.020059
 C   -1.436294    3.632118    1.236628
 C   -1.053397    4.574914    0.282740
 H   -1.960547    3.941169    2.142751
 C   -0.160168    2.773687   -1.011439
 C   -0.413789    4.136784   -0.877524
 H   -1.264711    5.635287    0.437518
 H    0.320709    2.383293   -1.912447
 H   -0.118653    4.831741   -1.665203
 N   -0.503830    1.870623   -0.082857
 N    2.250326   -0.002721   -0.207169
 O    0.517696   -0.531782   -2.250809
 O    0.806426   -2.417961   -1.346023
 N    0.813955   -1.762846   -2.379767
