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

Copper nitrenes -- PROJECT

0 1
 C    -3.644368    -2.104300    -3.106480
 C    -2.745232    -3.118040    -3.622604
 H    -3.230418    -1.685140    -2.184109
 H    -3.761424    -1.308518    -3.848500
 H    -4.619665    -2.554445    -2.897245
 C    -3.293505    -3.673492    -4.844640
 H    -1.774609    -2.670334    -3.830860
 H    -2.628801    -3.909938    -2.884185
 H    -2.618222    -4.434846    -5.232267
 H    -4.264128    -4.121198    -4.636384
 H    -3.409936    -2.881594    -5.583059

-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

































