%nprocshared=32
%mem=120GB
%chk=TSscan3_4triplet_ibuta30_52_1386_ircrev.chk
#p irc=(calcfc,reverse) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
    7           0       -0.120178    1.424836    1.998672
    7           0       -1.115518    0.513558    1.907189
    6           0       -1.510309    0.255486    3.157745
    6           0       -0.774961    1.008902    4.082985
    6           0        0.101586    1.740084    3.294963
   29           0       -1.615230   -0.184320    0.014054
    8           0       -3.732008   -0.467427    0.036029
    6           0       -3.569403   -0.917950   -1.136765
    8           0       -4.589899   -1.076659   -2.002870
    6           0       -5.882318   -0.643602   -1.597390
    6           0       -6.808414   -1.853815   -1.394692
   17           0       -8.429267   -1.210392   -0.936523
    6           0       -2.618690   -0.711255    3.418143
    9           0       -2.535072   -1.812485    2.623125
    5           0        0.586377    1.973388    0.724350
    7           0       -0.468566    2.719724   -0.119627
    7           0       -1.640886    2.130164   -0.442099
    6           0       -2.406455    3.103783   -0.944036
    6           0       -1.732517    4.337190   -0.965415
    6           0       -0.494030    4.041901   -0.422788
    6           0       -3.823035    2.845528   -1.324358
    9           0       -4.640202    2.660220   -0.248842
    7           0        0.442938   -0.331649   -0.296746
    7           0        1.193412    0.760460   -0.030204
    6           0        2.501187    0.488559   -0.248970
    6           0        2.612674   -0.828974   -0.665060
    6           0        1.291005   -1.298575   -0.663685
    6           0        0.816103   -2.694220   -0.918285
    9           0        0.280005   -2.876665   -2.153405
    7           0       -2.330031   -1.241736   -1.516999
   17           0       -6.955551   -2.797732   -2.918920
   17           0       -6.188434   -2.915944   -0.095360
    9           0        1.861651   -3.566046   -0.818987
    9           0       -0.123329   -3.084716   -0.017455
    9           0       -4.335943    3.890189   -2.030966
    9           0       -3.972112    1.730744   -2.102177
    9           0       -2.588529   -1.137718    4.711975
    9           0       -3.850609   -0.169661    3.213197
    6           0       -1.791482   -0.344777   -3.953697
    6           0       -0.947425   -1.443494   -4.577810
    6           0       -3.121241   -0.139448   -4.659787
    6           0       -1.021253    0.936106   -3.678669
    1           0       -2.102801    5.287724   -1.317251
    1           0        0.360930    4.670555   -0.220886
    1           0       -0.868523    1.007265    5.157929
    1           0        0.865791    2.455093    3.562223
    1           0        3.507318   -1.380973   -0.908675
    1           0        3.254941    1.242409   -0.075264
    1           0        1.464374    2.726486    1.035535
    1           0       -5.836575   -0.074525   -0.667763
    1           0       -6.290356   -0.027310   -2.401036
    1           0       -2.073128   -0.800637   -2.806126
    1           0       -1.662064    1.705748   -3.242572
    1           0       -0.183511    0.760612   -2.993764
    1           0       -0.608139    1.334263   -4.618473
    1           0       -3.746166    0.596223   -4.148265
    1           0       -2.939722    0.226916   -5.682535
    1           0       -3.682136   -1.076908   -4.736063
    1           0       -0.746078   -1.196077   -5.631872
    1           0        0.013161   -1.557094   -4.070433
    1           0       -1.463970   -2.409326   -4.555245

-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_4triplet_ibuta30_52_1386_ircrev.chk
#p opt freq guess=read geom=checkpoint b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3

-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



