%nprocshared=20
%mem=60GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 N    -2.866411    -0.324953    -1.507829
 C    -3.987248     0.375840    -1.034029
 O    -3.942485     1.072124    -0.054301
 N    -3.042644    -1.059239    -2.506748
 N    -3.046576    -1.760533    -3.393798
 O    -5.078372     0.177636    -1.830056
 C    -6.316044     0.725871    -1.390620
 C    -7.269572    -0.405363    -0.970247
 H    -6.165404     1.399937    -0.544990
 H    -6.760424     1.260501    -2.232605
Cl    -6.582092    -1.320430     0.411288
Cl    -8.822332     0.358420    -0.483952
Cl    -7.556684    -1.529636    -2.341756

-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

































