%nprocshared=20
%mem=60GB
%chk=TS3_4eta1.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 C     1.289858    -2.078597    -1.523472
 N     0.763119    -1.115710    -0.756814
 N     1.803496    -0.376880    -0.306874
 C     2.966999    -0.863914    -0.793250
 C     2.684767    -1.964317    -1.587910
Cu    -1.152149    -0.575717    -0.090325
 N    -2.383607    -1.207727    -1.502516
 C    -3.383470    -0.522884    -0.935681
 O    -4.491968    -0.252114    -1.648517
 C    -5.489710     0.561257    -1.039249
 C    -6.729505    -0.278181    -0.688648
Cl    -7.942932     0.847734     0.027211
 B     1.601667     0.786085     0.698509
 N     0.762594     1.909655     0.055756
 N    -0.498998     1.679155    -0.369283
 C    -0.957442     2.863066    -0.787689
 C     0.005107     3.876080    -0.640313
 C     1.092570     3.216218    -0.094152
 C    -2.356516     3.013104    -1.274062
 F    -3.281726     2.987877    -0.267776
 C     0.433690    -3.120102    -2.166932
 F    -0.278359    -2.643791    -3.226182
 N    -0.360756    -0.371743     1.793494
 N     0.839631     0.232555     1.932561
 C     1.200660     0.253373     3.234824
 C     0.203857    -0.361837     3.977966
 C    -0.748156    -0.737109     3.021118
 C    -2.052090    -1.433310     3.241796
 F    -2.326751    -2.331838     2.257565
 O    -3.227778    -0.150313     0.262946
Cl    -7.420822    -1.032318    -2.167330
Cl    -6.318649    -1.556194     0.493766
 F    -2.524448     4.197009    -1.923957
 F    -2.724730     2.024015    -2.140383
 F    -2.033855    -2.114506     4.422300
 F    -3.107058    -0.576837     3.303016
 F     1.208283    -4.135383    -2.645039
 F    -0.459050    -3.664905    -1.301673
 C    -2.050618    -0.344844    -3.909446
 H    -0.087777     4.920224    -0.896673
 H     2.068640     3.575932     0.197242
 H     0.168779    -0.528408     5.043514
 H     2.137795     0.697424     3.536832
 H     3.372996    -2.600432    -2.122505
 H     3.906946    -0.399280    -0.533905
 H     2.667837     1.213584     1.038203
 H    -5.113780     1.033346    -0.130763
 H    -5.780456     1.319411    -1.769032
 C    -0.767414     0.321904    -3.802979
 H    -2.231304    -0.882480    -2.731436
 H    -2.892019     0.331373    -4.050740
 H    -2.049653    -1.209100    -4.573466
 H    -0.495963     0.743283    -4.769766
 H    -0.833065     1.119802    -3.064758
 H    -0.009485    -0.396620    -3.494455

7 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=60GB
%chk=TS3_4eta1.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

7 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
































































