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

Copper nitrenes -- PROJECT

0 3
 C     1.109822     0.225344     3.189583
 N     0.739010     0.213258     1.887280
 N    -0.515675    -0.316171     1.785049
 C    -0.916926    -0.640562     3.014980
 C     0.077778    -0.314271     3.955127
Cu    -1.353362    -0.460967    -0.070812
 O    -3.383686    -0.012881     0.346348
 C    -3.590332    -0.297968    -0.876305
 O    -4.771534    -0.061299    -1.488868
 C    -5.854459     0.389197    -0.684261
 C    -6.879797    -0.739795    -0.475482
Cl    -7.526301    -1.307020    -2.053079
 B     1.508687     0.697577     0.627043
 N     0.737476     1.866874    -0.026561
 N    -0.535730     1.660377    -0.465801
 C    -0.946454     2.801249    -1.005785
 C     0.056882     3.788763    -0.929554
 C     1.114403     3.141568    -0.294586
 C    -2.265467     2.917926    -1.596623
 H     0.017590     4.816665    -1.284674
 H     2.090238     3.548620    -0.037239
 C    -2.202352    -1.263156     3.265092
 H     0.049354    -0.455193     5.033655
 H     2.065989     0.606853     3.541693
 N     0.486597    -1.192332    -0.735081
 N     1.599235    -0.483973    -0.382856
 C     2.669036    -0.975906    -1.051415
 C     2.247611    -2.036421    -1.852443
 C     0.865024    -2.126432    -1.606835
 C    -0.076718    -3.075620    -2.167783
 H     2.850789    -2.654158    -2.514660
 H     3.676159    -0.575678    -0.955143
 N    -2.586972    -0.816090    -1.543629
Cl    -6.134391    -2.121774     0.389411
Cl    -8.224471    -0.060408     0.511465
 C    -0.395233     0.308686    -3.790584
 H     2.597036     1.044854     0.931432
 H    -5.504736     0.732575     0.290659
 H    -6.347710     1.202482    -1.220492
 H    -0.264111     0.474743    -2.730167
 H    -2.592470    -0.844509    -2.556299
 H    -1.177271     0.834374    -4.326865
 H     0.311607    -0.303080    -4.339658
 F    -2.332177    -1.457102     4.451249
 F    -3.085386    -0.534460     2.876899
 F    -2.261186    -2.316976     2.675651
 F     0.502210    -3.816575    -2.927564
 F    -0.576274    -3.722132    -1.276769
 F    -0.941245    -2.479514    -2.766692
 F    -2.418645     4.039020    -2.022209
 F    -2.372768     2.124796    -2.502642
 F    -3.104683     2.687237    -0.757612

-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

































