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

Copper nitrenes -- PROJECT

0 1
 C     0.931220     0.330310     2.975927
 N     0.723305     0.408874     1.637575
 N    -0.513571    -0.086891     1.341286
 C    -1.063459    -0.473774     2.485883
 C    -0.195920    -0.233583     3.569284
Cu    -1.011818    -0.056030    -0.721519
 N    -0.192846     1.925455    -0.900922
 N     0.981649     2.111395    -0.233400
 C     1.381230     3.400453    -0.372935
 C     0.444682     4.074406    -1.154416
 C    -0.514875     3.087598    -1.452409
 B     1.657527     0.923798     0.508290
 N     1.928230    -0.227803    -0.506389
 N     0.896034    -0.820842    -1.173781
 C     1.423825    -1.740239    -1.972085
 C     2.825080    -1.775499    -1.847484
 C     3.098386    -0.790263    -0.899651
 C     0.569392    -2.543910    -2.824469
 H     3.530291    -2.420182    -2.368457
 H     4.072149    -0.493429    -0.514945
 C    -1.712190     3.216229    -2.260117
 H     0.455331     5.118152    -1.462536
 H     2.290345     3.803649     0.069055
 C    -2.384907    -1.070170     2.510096
 H    -0.363888    -0.439873     4.619195
 H     1.838455     0.663137     3.465543
 H     2.682797     1.282430     0.976390
 F    -2.702677    -1.361396     3.724893
 F    -3.241886    -0.235465     2.030120
 F    -2.384882    -2.143823     1.796802
 F    -1.808787     4.353241    -2.659257
 F    -1.645164     2.462517    -3.202913
 F    -2.680848     2.940174    -1.591586
 F     1.247633    -3.313128    -3.464573
 F    -0.210263    -3.166265    -2.141643
 F    -0.041554    -1.822376    -3.577844

-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

































