%nprocshared=32
%mem=120GB
#p opt freq  b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
  7           0       -1.631095   -1.054577    1.269868
  7           0       -2.972014   -1.154824    1.407604
  6           0       -3.285240   -1.988139    2.429095
  6           0       -2.107644   -2.456454    2.987909
  6           0       -1.109121   -1.840027    2.217835
  5           0       -3.942663   -0.433210    0.437915
  7           0       -3.697824   -0.947921   -1.002461
  7           0       -2.489951   -0.836597   -1.600565
  6           0       -2.622752   -1.419841   -2.796383
  6           0       -3.922503   -1.913004   -2.991496
  6           0       -4.574329   -1.588849   -1.813394
 29           0       -0.981419    0.124843   -0.387367
  7           0        0.838831    1.066548   -0.944732
  6           0        1.938141    0.269657   -0.577910
  8           0        2.297287    0.585326    0.698875
  6           0        3.413544   -0.095904    1.247903
  6           0        4.601639    0.869787    1.392869
 17           0        4.163053    2.256203    2.448938
  6           0       -1.478714   -1.452458   -3.747094
  9           0       -1.277023   -0.251370   -4.376723
  6           0        0.364605   -1.941848    2.381235
  9           0        1.024752   -2.031542    1.189641
  7           0       -2.518964    1.634017    0.143509
  6           0       -2.654348    2.952220    0.319987
  6           0       -3.934715    3.285708    0.790539
  6           0       -4.572349    2.059965    0.890116
  7           0       -3.704645    1.094983    0.497372
  6           0       -1.533835    3.864029   -0.026068
  9           0       -0.341249    3.476956    0.535911
  9           0        0.905117   -0.859439    3.026739
  9           0        0.707588   -3.034425    3.115198
  9           0       -0.298558   -1.757383   -3.137112
  9           0       -1.679807   -2.371966   -4.729151
  9           0       -1.293824    3.922107   -1.374091
  9           0       -1.772640    5.132953    0.385802
  8           0        2.462991   -0.564709   -1.273484
 17           0        5.951588   -0.052759    2.145148
 17           0        5.117544    1.491397   -0.210306
  6           0        0.743916    1.387107   -2.398841
  6           0        1.892588    2.253178   -2.937915
  1           0       -4.312629   -2.429572   -3.854992
  1           0       -5.589473   -1.770659   -1.492009
  1           0       -1.981144   -3.138904    3.814312
  1           0       -4.316941   -2.189092    2.678159
  1           0       -4.323957    4.265945    1.019285
  1           0       -5.572467    1.805298    1.209131
  1           0       -5.073270   -0.672928    0.758882
  1           0        3.132543   -0.446509    2.240945
  1           0        3.710409   -0.932883    0.613520
  1           0       -0.216221    1.891972   -2.533632
  1           0        0.800427    1.902561   -0.362280
  1           0        0.703719    0.434497   -2.923430
  6           0        1.676197    2.466766   -4.442344
  6           0        2.015114    3.593716   -2.200743
  1           0        2.824884    1.689070   -2.800548
  1           0        2.828793    4.191802   -2.627077
  1           0        1.089113    4.175090   -2.284006
  1           0        2.238991    3.466511   -1.134561
  1           0        2.506209    3.034498   -4.878202
  1           0        1.601804    1.512394   -4.977080
  1           0        0.752160    3.029500   -4.629045

-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




