%nprocshared=20
%mem=60GB
%chk=TS3_4.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C     1.262646     0.228276     3.262117
 N     0.875599     0.199321     1.964828
 N    -0.361199    -0.371484     1.879485
 C    -0.736825    -0.701164     3.115742
 C     0.257768    -0.340925     4.042913
Cu    -1.212711    -0.548532     0.030165
 O    -3.392909    -0.151080     0.371182
 C    -3.470617    -0.439922    -0.850736
 O    -4.530331    -0.141122    -1.623919
 C    -5.648280     0.494961    -1.010008
 C    -6.829431    -0.485478    -0.900446
Cl    -7.311158    -1.076369    -2.525610
 B     1.603032     0.718255     0.693100
 N     0.764256     1.850669     0.052375
 N    -0.513578     1.607783    -0.360479
 C    -0.979884     2.752225    -0.847649
 C    -0.012395     3.773742    -0.768434
 C     1.085151     3.147086    -0.184337
 C    -2.324085     2.857600    -1.381052
 H    -0.099848     4.810196    -1.088345
 H     2.051979     3.585559     0.054852
 C    -2.005883    -1.351248     3.379147
 H     0.246347    -0.477750     5.122292
 H     2.211341     0.639758     3.600420
 N     0.671128    -1.172319    -0.724433
 N     1.755869    -0.449322    -0.317428
 C     2.865426    -0.918255    -0.937915
 C     2.499546    -1.977244    -1.765392
 C     1.107593    -2.091156    -1.584754
 C     0.216685    -3.058894    -2.194888
 H     3.143796    -2.581168    -2.401259
 H     3.861232    -0.505214    -0.790315
 N    -2.429491    -1.093233    -1.397968
Cl    -6.397789    -1.881257     0.136613
Cl    -8.200434     0.419707    -0.162297
 C    -1.668725    -0.043373    -3.609401
 H     2.671117     1.127725     0.990108
 H    -5.397943     0.860688    -0.012839
 H    -5.950155     1.321172    -1.656740
 H    -0.783715     0.501152    -3.275188
 H    -2.094755    -0.630530    -2.609638
 H    -2.465861     0.614039    -3.958530
 H    -1.433803    -0.840124    -4.317943
 F    -2.119390    -1.547323     4.566628
 F    -2.908366    -0.642005     2.999756
 F    -2.047937    -2.406407     2.790666
 F    -2.518797     3.988112    -1.762456
 F    -2.450922     2.092097    -2.308067
 F    -3.123230     2.580445    -0.517343
 F     0.848188    -3.778973    -2.932539
 F    -0.306501    -3.724900    -1.332245
 F    -0.634406    -2.479637    -2.828563

33 41 F
36 41 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=TS3_4.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 3

33 41 A
36 41 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
































































