%mem=120GB
%chk=TSscan3_5singlet_tertiarifi_fix.chk
#p opt=(modredun) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
  7           0        1.711806   -0.415922   -0.125537
  7           0        0.557874   -0.979086   -0.549282
  6           0        0.892522   -1.925287   -1.435309
  6           0        2.282297   -1.977283   -1.601390
  6           0        2.762048   -0.996650   -0.746067
 29           0       -1.186060   -0.266599    0.209446
  7           0       -2.210359   -0.292410   -1.399626
  6           0       -3.290180   -0.032318   -0.727521
  8           0       -4.484710    0.160469   -1.287252
  6           0       -5.594079    0.382523   -0.419562
  6           0       -6.478768   -0.875674   -0.350089
 17           0       -7.072391   -1.316465   -1.986078
  6           0       -0.131948   -2.786935   -2.102580
  9           0        0.442022   -3.952123   -2.521769
  5           0        1.723525    0.721461    0.935056
  7           0        1.027208    1.965830    0.353069
  7           0       -0.261037    1.897952   -0.044254
  6           0       -0.555403    3.107801   -0.525304
  6           0        0.546104    3.978780   -0.446119
  6           0        1.539165    3.201237    0.124527
  6           0       -1.896243    3.395327   -1.110329
  9           0       -2.134260    4.737141   -1.143046
  7           0       -0.323708   -0.242217    2.065503
  6           0       -0.710017   -0.602013    3.295455
  6           0        0.307394   -0.363998    4.227863
  6           0        1.342199    0.161494    3.467260
  7           0        0.939999    0.221797    2.178695
  6           0       -2.070162   -1.171923    3.534984
  9           0       -2.124830   -1.781412    4.751040
  8           0       -3.071831    0.053540    0.549228
 17           0       -5.565492   -2.249797    0.344043
 17           0       -7.880177   -0.476703    0.709142
  9           0       -2.022856    2.951114   -2.395867
  9           0       -2.916403    2.823473   -0.409774
  9           0       -3.051638   -0.228946    3.523496
  9           0       -2.406679   -2.101184    2.597651
  9           0       -1.152125   -3.117867   -1.268109
  9           0       -0.682605   -2.213399   -3.204784
  6           0       -2.919444   -0.071782   -4.453826
  6           0       -1.577742    0.529037   -4.886173
  6           0       -4.040094    0.972019   -4.492951
  6           0       -3.275890   -1.315065   -5.274965
  1           0        0.596684    5.012033   -0.753635
  1           0        2.561555    3.432956    0.385696
  1           0        0.287759   -0.559102    5.288925
  1           0        2.332114    0.489812    3.748344
  1           0        2.843235   -2.643978   -2.237910
  1           0        3.770738   -0.676702   -0.529857
  1           0        2.853061    0.977553    1.239606
  1           0       -5.271051    0.644485    0.589792
  1           0       -6.177172    1.196909   -0.852486
  1           0       -2.795677   -0.394720   -3.403756
  1           0       -4.194087    1.337494   -5.518293
  1           0       -4.989227    0.549768   -4.141783
  1           0       -3.799355    1.834032   -3.860895
  1           0       -3.397089   -1.059913   -6.337557
  1           0       -2.492297   -2.078021   -5.199200
  1           0       -4.216726   -1.763021   -4.930403
  1           0       -1.625415    0.886954   -5.924644
  1           0       -1.305614    1.376995   -4.247539
  1           0       -0.774845   -0.214310   -4.822015

7 52 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=32
%mem=120GB
%chk=TSscan3_5singlet_tertiarifi_fix.chk
#p opt=(ts,noeigentest,calcfc,maxstep=2,modredun) geom=checkpoint guess=read freq b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1

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


