%nprocshared=20
%mem=120GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 N    -1.980026    -0.620340     1.084581
 N    -0.744579    -0.634930     1.627611
 C    -0.854444    -1.300303     2.779990
 C    -2.171919    -1.732331     3.002070
 C    -2.856490    -1.272760     1.887230
Cu     0.773726     0.299712     0.474242
 O     2.758962     0.187123     0.523334
 C     3.591476     0.588346     1.346824
 N     3.321159     0.940674     2.606878
 C     4.256534     1.568043     3.545323
 C     4.395386     3.073517     3.316991
 C     0.348546    -1.454505     3.639464
 F     0.074426    -2.166347     4.762074
 B    -2.254012     0.120921    -0.254150
 N    -1.840821     1.609314    -0.088584
 N    -0.571116     1.949866     0.222211
 C    -0.567684     3.279054     0.351444
 C    -1.841480     3.823539     0.117465
 C    -2.624109     2.713962    -0.158738
 C     0.700371     3.987605     0.674990
 F     0.459132     5.228532     1.179644
 N    -1.424957    -0.523248    -1.391567
 N    -0.078829    -0.582676    -1.314926
 C     0.330458    -1.153061    -2.449664
 C    -0.753158    -1.475210    -3.284593
 C    -1.858108    -1.051609    -2.563485
 C     1.786148    -1.370237    -2.679666
 F     2.009042    -1.930328    -3.901679
 O     4.911281     0.668505     1.039620
 C     5.273863     0.442065    -0.317587
 C     5.636677     1.771484    -1.002375
Cl     4.239654     2.885030    -0.997445
Cl     7.026192     2.554452    -0.160703
Cl     6.111108     1.383924    -2.694190
 F     1.454941     3.316617     1.596613
 F     1.509665     4.164757    -0.414123
 F     2.510741    -0.212183    -2.636012
 F     2.354369    -2.198796    -1.754637
 F     1.386839    -2.071077     3.008454
 F     0.848889    -0.238656     4.057329
 H    -2.137484     4.860859     0.151949
 H    -3.675140     2.629514    -0.393792
 H    -0.726060    -1.942063    -4.257178
 H    -2.912418    -1.086057    -2.796615
 H    -2.556443    -2.289123     3.842813
 H    -3.896887    -1.360127     1.609894
 H    -3.422678     0.054574    -0.516711
 H     6.156623    -0.199950    -0.317346
 H     4.457819    -0.025688    -0.870983
 H     5.223469     1.068431     3.449176
 H     2.338216     0.911209     2.848939
 H     3.875635     1.355739     4.548632
 C     5.314156     3.642230     4.283908
 C     4.908149     3.341627     1.987445
 H     3.428212     3.576734     3.418387
 H     5.405020     4.713686     4.111728
 H     4.936488     3.467019     5.290183
 H     6.290987     3.173106     4.176001
 H     4.999951     4.417209     1.843860
 H     5.885908     2.875591     1.874670
 H     4.223691     2.933441     1.245272

-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

































