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

Copper nitrenes -- PROJECT

0 1
 C     1.109116     0.013595     3.273252
 N     0.804079     0.217135     1.969770
 N    -0.488497    -0.159179     1.749804
 C    -0.981133    -0.602550     2.905623
 C    -0.008869    -0.513873     3.918544
Cu    -1.216511    -0.002242    -0.159751
 O    -3.105633     0.378003     0.043492
 C    -3.234672     0.309435    -1.249818
 O    -4.387519     0.519089    -1.887084
 C    -5.572885     0.602616    -1.092898
 C    -6.362419    -0.719113    -1.144319
Cl    -6.825171    -1.111872    -2.830589
 B     1.669817     0.789742     0.810509
 N     1.037968     2.104992     0.309402
 N    -0.230920     2.081308    -0.184294
 C    -0.533271     3.324871    -0.531045
 C     0.541844     4.199995    -0.268178
 C     1.523049     3.370940     0.269357
 C    -1.828153     3.651768    -1.095774
 H     0.594560     5.272957    -0.442136
 H     2.518746     3.644799     0.612614
 C    -2.335566    -1.109915     3.008537
 H    -0.106612    -0.796257     4.964751
 H     2.080041     0.242392     3.707594
 N     0.525505    -0.817314    -0.803989
 N     1.682340    -0.254940    -0.346250
 C     2.726853    -0.788972    -1.021699
 C     2.242000    -1.726151    -1.932992
 C     0.847339    -1.703562    -1.747793
 C    -0.145351    -2.534089    -2.401468
 H     2.814037    -2.343779    -2.622333
 H     3.762636    -0.503863    -0.849882
 N    -2.113700     0.047581    -1.842990
Cl    -5.390986    -2.065038    -0.464427
Cl    -7.843639    -0.480166    -0.149461
 H     2.773868     0.978235     1.189231
 H    -5.343304     0.836925    -0.052066
 H    -6.188239     1.391607    -1.528155
 F    -2.552606    -1.451067     4.147812
 F    -3.115922    -0.242567     2.692004
 F    -2.467395    -2.059114     2.271596
 F    -1.876986     4.836186    -1.332854
 F    -1.990320     3.028947    -2.119119
 F    -2.696728     3.362711    -0.306177
 F     0.397227    -3.247996    -3.212260
 F    -0.706989    -3.215893    -1.576153
 F    -0.953922    -1.830807    -2.960975

-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

































