%nprocshared=20
%mem=120GB
%chk=TSscan3_5singlet_propap2.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
 N     0.949306     0.246187     2.065472
 N    -0.375878    -0.017100     2.004355
 C    -0.753552    -0.327030     3.249428
 C     0.328803    -0.264975     4.137862
 C     1.396486     0.104830     3.334069
Cu    -1.293447     0.114880     0.130196
 O    -3.307366    -0.114881     0.346530
 C    -3.443304     0.017728    -0.915706
 O    -4.634170    -0.010873    -1.539281
 C    -5.758365    -0.437273    -0.776424
 C    -6.173340    -1.860195    -1.192956
Cl    -7.615498    -2.302679    -0.208522
 C    -2.173263    -0.678375     3.547672
 F    -2.623067    -1.719653     2.795632
 B     1.756810     0.627279     0.795700
 N     1.159418     1.919504     0.191191
 N    -0.144387     1.973998    -0.151362
 C    -0.351096     3.203028    -0.629830
 C     0.828839     3.965291    -0.606793
 C     1.769721     3.100418    -0.071575
 C    -1.693822     3.612146    -1.131269
 F    -2.713820     3.068293    -0.415283
 N     0.420572    -0.959725    -0.634245
 N     1.633440    -0.528509    -0.229118
 C     2.613110    -1.265391    -0.804918
 C     2.020238    -2.218652    -1.617853
 C     0.644708    -1.979944    -1.466597
 C    -0.488242    -2.714872    -2.100991
 F    -0.968150    -2.103576    -3.224179
 N    -2.313372     0.214111    -1.554619
Cl    -6.609085    -1.901228    -2.938331
Cl    -4.844576    -3.015655    -0.887116
 F    -0.093840    -3.962253    -2.487007
 F    -1.546209    -2.866992    -1.260108
 F    -1.838145     4.967580    -1.077740
 F    -1.905676     3.261072    -2.436504
 F    -2.311202    -1.038254     4.855264
 F    -3.029118     0.358890     3.329904
 C    -2.784012     0.403499    -4.140557
 C    -3.858627     1.351929    -4.360065
 H    -1.814336     0.677513    -4.569580
 H     0.961918     4.989229    -0.920968
 H     2.818792     3.239214     0.145918
 H     0.324342    -0.463894     5.198305
 H     2.436446     0.275208     3.571217
 H     2.497360    -2.980200    -2.215469
 H     3.652349    -1.064001    -0.589440
 H     2.907824     0.800376     1.080527
 H    -5.539084    -0.431888     0.293177
 H    -6.581311     0.245164    -0.997222
 C    -3.167520    -0.958459    -4.457561
 H    -2.568581     0.343289    -2.977150
 H    -3.396679    -1.033213    -5.519549
 H    -2.347242    -1.632385    -4.214892
 H    -4.046666    -1.232656    -3.876322
 H    -4.057627     1.434361    -5.427550
 H    -4.756542     1.007818    -3.848932
 H    -3.568784     2.325913    -3.968570

30 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_5singlet_propap2.chk
#p opt=(ts,calcfc,noeigentest,maxstep=2,modredun) guess=read geom=checkpoint freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1

30 52 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

