%nprocshared=20
%mem=120GB
%chk=TS3_4ibuta11.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C    -0.710182    -0.708687     3.028895
 N    -0.352988    -0.357076     1.788700
 N     0.862463     0.225287     1.888804
 C     1.262219     0.245353     3.180007
 C     0.276688    -0.347610     3.955546
Cu    -1.180253    -0.589119    -0.080445
 O    -3.265353    -0.166827     0.240246
 C    -3.397422    -0.545110    -0.959793
 O    -4.496328    -0.283280    -1.692459
 C    -5.508926     0.524733    -1.101766
 C    -6.748707    -0.321942    -0.768560
Cl    -6.348767    -1.596346     0.421419
 B     1.589863     0.777475     0.632427
 N     0.731773     1.906783     0.024551
 N    -0.546717     1.683700    -0.350853
 C    -1.026879     2.878297    -0.713038
 C    -0.060619     3.889878    -0.580046
 C     1.051437     3.218600    -0.101379
 C    -2.444051     3.036522    -1.142486
 F    -2.839742     2.073234    -2.027453
 C    -2.024310    -1.371147     3.287920
 F    -3.059771    -0.489882     3.337032
 N     0.716379    -1.153874    -0.758965
 C     1.222935    -2.137209    -1.512707
 C     2.612075    -2.003762    -1.643665
 C     2.911706    -0.873494    -0.898682
 N     1.762689    -0.386905    -0.377563
 C     0.355704    -3.216851    -2.075953
 F    -0.524614    -3.700949    -1.163876
 N    -2.386016    -1.225428    -1.511070
Cl    -7.979922     0.797302    -0.072361
Cl    -7.413306    -1.081915    -2.256636
 F    -3.331710     2.976351    -0.106247
 F    -2.638705     4.238716    -1.750546
 F    -0.369743    -2.815048    -3.156945
 F     1.124364    -4.263008    -2.495211
 F    -2.332537    -2.290714     2.333058
 F    -2.004219    -2.018285     4.486996
 C    -1.936944    -0.254673    -3.875905
 C    -0.563117     0.365138    -3.807340
 H    -0.167099     4.940498    -0.802465
 H     2.038090     3.573728     0.158252
 H     0.269207    -0.507451     5.022655
 H     2.215251     0.674632     3.452175
 H     3.286977    -2.648973    -2.184455
 H     3.855420    -0.390094    -0.692600
 H     2.666352     1.203425     0.940157
 H    -5.151207     1.002072    -0.188584
 H    -5.793829     1.278736    -1.838111
 H    -2.169869    -0.831094    -2.752967
 H    -2.761109     0.456300    -3.959306
 H    -2.040808    -1.089492    -4.573703
 C    -0.289134     1.119695    -5.014848
 H    -0.478947     1.054223    -2.961235
 C     0.469063    -0.644815    -3.676569
 H     0.704689     1.560183    -4.949993
 H    -0.336255     0.455448    -5.876518
 H    -1.030067     1.910155    -5.124914
 H     1.444567    -0.162990    -3.630124
 H     0.303263    -1.217423    -2.765223
 H     0.434560    -1.312540    -4.536146

30 50 F
50 39 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=120GB
%chk=TS3_4ibuta11.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

30 50 A
50 39 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
































































