%nprocshared=20
%mem=120GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
  7           0       -1.263030   -1.734131   -0.819833
  7           0       -2.540259   -2.143121   -0.982030
  6           0       -2.574625   -3.428153   -1.410117
  6           0       -1.270508   -3.884935   -1.531012
  6           0       -0.499002   -2.780547   -1.139404
  5           0       -3.719131   -1.213119   -0.604088
  7           0       -3.633472    0.098521   -1.419206
  7           0       -2.561671    0.921290   -1.338663
  6           0       -2.842100    1.958654   -2.131424
  6           0       -4.104961    1.829598   -2.731348
  6           0       -4.571412    0.617749   -2.248815
 29           0       -0.961373    0.219245   -0.089837
  7           0        0.714260    1.132298    0.791088
  6           0        1.843151    1.173815   -0.075429
  8           0        2.941730    0.692639    0.573335
  6           0        4.194606    0.850483   -0.090323
  6           0        5.103696   -0.361464    0.154739
 17           0        4.474103   -1.827689   -0.642443
  6           0       -1.852474    3.056054   -2.318644
  9           0       -1.224462    3.386184   -1.154458
  6           0        0.976402   -2.625626   -1.056946
  9           0        1.485909   -1.843667   -2.054760
  7           0       -2.552137   -0.275844    1.432888
  6           0       -2.758875   -0.246489    2.752873
  6           0       -3.984436   -0.838958    3.103222
  6           0       -4.506731   -1.243343    1.886632
  7           0       -3.632435   -0.893171    0.910218
  6           0       -1.763774    0.395926    3.649389
  9           0       -0.470993    0.069988    3.321109
  9           0        1.355432   -2.031898    0.115944
  9           0        1.615505   -3.824119   -1.129089
  9           0       -0.867696    2.742844   -3.209295
  9           0       -2.452165    4.187826   -2.787702
  9           0       -1.814163    1.763805    3.621647
  9           0       -1.947819    0.029314    4.944406
  8           0        1.843611    1.610380   -1.197730
 17           0        6.710403    0.057774   -0.557906
 17           0        5.301137   -0.663076    1.914225
  6           0        0.310155    2.492322    1.368357
  6           0        1.145164    3.670851    0.879069
  1           0       -4.588243    2.512900   -3.412526
  1           0       -5.496367    0.090217   -2.430463
  1           0       -0.927190   -4.860397   -1.839702
  1           0       -3.517878   -3.924091   -1.587228
  1           0       -4.408606   -0.956466    4.088707
  1           0       -5.428070   -1.753001    1.644921
  1           0       -4.759552   -1.764516   -0.836266
  1           0        4.051939    0.983376   -1.164376
  1           0        4.690082    1.728399    0.333368
  1           0       -0.747075    2.660211    1.158050
  1           0        0.929389    0.503899    1.564631
  1           0        0.414713    2.393776    2.450863
  6           0        0.669748    4.969054    1.540682
  1           0        2.203757    3.496740    1.116920
  1           0        1.064869    3.762253   -0.206276
  1           0        1.275172    5.817763    1.204480
  1           0       -0.374111    5.178427    1.278866
  1           0        0.739103    4.918583    2.634385

-F 0
LANL2DZ
P    1   1.00
      0.2733000              1.0000000
****
-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
-Cl 0
LANL2DZ
P    1   1.00
      0.0467                 1.0
D    1   1.00
      0.6480                 1.0
****
-C -N -H -B -O 0
6-31G(d)
****

-Cu -Br -Cl -F 0
LANL2DZ
































































