%nprocshared=20
%mem=60GB
%chk=TS2_3.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 C     0.657829     0.402162     2.905054
 N     0.597517     0.333547     1.552592
 N    -0.504532    -0.382050     1.186759
 C    -1.118317    -0.763865     2.301804
 C    -0.427619    -0.292538     3.435319
Cu    -0.933573    -0.398910    -0.880616
 N    -2.749196    -0.635334    -1.234522
 N    -3.284933    -1.601232    -2.595951
 N    -3.007366    -2.452843    -3.255283
 B     1.535583     0.936705     0.472850
 N     0.780072     2.040287    -0.313793
 N    -0.351028     1.727561    -1.007353
 C    -0.759818     2.838501    -1.605542
 C     0.097465     3.917216    -1.310485
 C     1.066308     3.355482    -0.481993
 C    -1.931185     2.839714    -2.460174
 H     0.023854     4.948033    -1.651575
 H     1.921638     3.850613    -0.026441
 C    -2.314931    -1.581448     2.255181
 H    -0.679415    -0.440000     4.483687
 H     1.442086     0.926380     3.447554
 N     1.031121    -0.843163    -1.271996
 N     1.963207    -0.186962    -0.521262
 C     3.195962    -0.653412    -0.836236
 C     3.067563    -1.637395    -1.816606
 C     1.681997    -1.706381    -2.046474
 C     0.961067    -2.554145    -2.976020
 H     3.855741    -2.217075    -2.292839
 H     4.113822    -0.292607    -0.376591
 C    -3.756857     0.214464    -0.899268
 O    -4.869228     0.193106    -1.676153
 C    -5.963196     0.987878    -1.233982
 C    -7.113569     0.085532    -0.756096
Cl    -7.664911    -0.987743    -2.089145
 O    -3.574336     0.932920     0.072311
Cl    -6.588941    -0.917355     0.634096
Cl    -8.464736     1.159977    -0.255396
 H     2.496669     1.395074     0.987270
 H    -5.661589     1.645533    -0.415746
 H    -6.312505     1.575173    -2.085495
 F     1.744532    -3.254945    -3.573099
 F     0.182059    -3.249201    -2.366527
 F     0.355555    -1.865092    -3.763420
 F    -2.695244    -1.803690     3.380974
 F    -3.179520    -0.995965     1.645973
 F    -2.067674    -2.626327     1.699726
 F    -2.112743     3.953609    -2.893436
 F    -1.760447     2.072833    -3.378967
 F    -2.896964     2.493713    -1.820648

7 8 F

-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

--link1--
%nprocshared=20
%mem=60GB
%chk=TS2_3.chk
#p opt=(modredun,ts,calcfc,noeigentest) freq geom=checkpoint guess=read b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1

7 8 A

-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
































































