%mem=120GB
%chk=ircrevTS3_4triplet_CRESTibutater2lliu_propaprim31nou.chk
#p irc=(reverse,calcfc) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 7       4.108027      -33.05497       4.153971
 7       2.969702      -32.53525       3.646205
 6       2.731819      -33.18859       2.503844
 6       3.723884      -34.14499       2.252860
 6       4.582425      -34.02194       3.336846
 29       1.964940      -31.10482       4.751448
 7       0.593015      -29.86709       4.857703
 6       0.578289      -28.71416       5.594096
 8      -0.514558      -27.93753       5.285919
 6      -0.664040      -26.72205       5.996323
 6      -1.888616      -26.79459       6.925128
 17      -1.691223      -28.10767       8.124879
 6       1.524609      -32.84254       1.701268
 9       0.375445      -32.93612       2.438889
 5       4.697642      -32.52253       5.490890
 7       5.026174      -31.02628       5.323081
 7       4.076779      -30.15329       4.917095
 6       4.698269      -28.98011       4.780946
 6       6.063225      -29.07670       5.107215
 6       6.227043      -30.40726       5.447703
 6       3.978993      -27.75977       4.311316
 9       4.735436      -27.07736       3.395917
 7       3.628420      -32.71238       6.600753
 6       3.743925      -33.35416       7.785301
 6       2.525207      -33.28405       8.444827
 6       1.708471      -32.56296       7.564124
 7       2.379360      -32.21944       6.459048
 6       0.270456      -32.19838       7.717846
 9       0.066829      -30.86065       7.866794
 8       1.436855      -28.38647       6.394911
 9       2.793873      -28.04475       3.711251
 9       3.718978      -26.87039       5.310535
 9      -0.471774      -32.57654       6.634046
 9      -0.269174      -32.80681       8.807463
 9       1.559819      -31.56497       1.225178
 9       1.387317      -33.66829       0.633261
 17      -2.021630      -25.20793       7.769727
 17      -3.389834      -27.08287       5.973170
 6      -1.831650      -30.75220       4.502095
 6      -2.374792      -29.94218       3.349992
 1      -2.319659      -30.60511       5.467988
 1      -0.626763      -30.31357       4.702187
 1       6.807188      -28.29477       5.083361
 1       7.102743      -30.95834       5.758742
 1       2.258581      -33.69400       9.406626
 1       4.677949      -33.81573       8.070246
 1       3.796137      -34.81889       1.413200
 1       5.491333      -34.55102       3.583234
 1       5.685832      -33.13746       5.774993
 1       0.221419      -26.50909       6.599147
 1      -0.832232      -25.92097       5.272336
 1      -1.638650      -31.80763       4.288784
 6      -1.535198      -30.07063       2.074299
 1      -3.406764      -30.27913       3.151422
 1      -2.447764      -28.89097       3.651736
 1      -1.969213      -29.48621       1.254837
 1      -0.514645      -29.70898       2.244648
 1      -1.467368      -31.11472       1.747755

-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=ircrevTS3_4triplet_CRESTibutater2lliu_propaprim31nou.chk
#p opt freq geom=checkpoint guess=read 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
































































