%nprocshared=20
%mem=120GB
%chk=TSscan3_4triplet_ibuta30_52_1386gir1.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
Cu    -1.6    -0.1     0.0
 C     1.2    -1.3    -0.6
 N     0.4    -0.3    -0.2
 N     1.1     0.7    -0.0
 C     2.5     0.4    -0.2
 C     2.6    -0.8    -0.6
 N    -2.3    -1.2    -1.5
 C    -3.5    -0.9    -1.1
 O    -4.5    -1.0    -2.0
 C    -5.8    -0.6    -1.6
 C    -6.8    -1.8    -1.4
Cl    -6.1    -2.9    -0.0
 B     0.5     1.9     0.7
 N    -0.4     2.7    -0.1
 N    -1.6     2.1    -0.4
 C    -2.4     3.1    -0.9
 C    -1.7     4.3    -0.9
 C    -0.4     4.0    -0.4
 C    -3.8     2.8    -1.3
 F    -3.9     1.7    -2.1
 C     0.8    -2.6    -0.9
 F    -0.1    -3.0    -0.0
 N    -1.1     0.5     1.9
 N    -0.1     1.4     1.9
 C     0.1     1.7     3.2
 C    -0.7     1.0     4.0
 C    -1.5     0.2     3.1
 C    -2.6    -0.7     3.4
 F    -3.8    -0.1     3.2
 O    -3.7    -0.4     0.0
Cl    -8.4    -1.2    -0.9
Cl    -6.9    -2.7    -2.9
 F    -2.5    -1.8     2.6
 F    -2.5    -1.1     4.7
 F    -4.6     2.6    -0.2
 F    -4.3     3.8    -2.0
 F     0.2    -2.8    -2.1
 F     1.8    -3.5    -0.8
 C    -1.7    -0.3    -3.9
 C    -2.4     1.0    -3.9
 C    -0.2    -0.2    -3.9
 C    -2.3    -1.3    -4.9
 H    -2.1     5.2    -1.3
 H     0.3     4.6    -0.2
 H    -0.8     1.0     5.1
 H     0.8     2.4     3.5
 H     3.5    -1.3    -0.9
 H     3.2     1.2    -0.0
 H     1.4     2.7     1.0
 H    -5.8    -0.0    -0.6
 H    -6.2    -0.0    -2.4
 H    -2.0    -0.7    -2.8
 H    -3.5     0.9    -3.9
 H    -2.1     1.6    -3.1
 H    -2.1     1.5    -4.8
 H    -3.4    -1.4    -4.8
 H    -2.1    -1.0    -5.9
 H    -1.9    -2.3    -4.8
 H     0.0     0.0    -5.0
 H     0.1     0.4    -3.2
 H     0.1    -1.2    -3.7

7 39 F
39 52 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=TSscan3_4triplet_ibuta30_52_1386gir1.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 52 A
52 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
































































