%mem=120GB
%chk=ircrevTS3_4triplet_CRESTibutater2lliu_propasec3nou2p.chk
#p irc=(reverse,calcfc) b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 6       3.841779      -33.39796       7.763290
 7       3.674192      -32.73538       6.596319
 7       2.420623      -32.23958       6.519216
 6       1.799459      -32.60216       7.646710
 6       2.653614      -33.33942       8.477403
 5       4.694170      -32.52221       5.444681
 7       5.010643      -31.02094       5.293878
 7       4.040234      -30.14153       4.957482
 6       4.650976      -28.96211       4.824846
 6       6.030100      -29.06140       5.083310
 6       6.214039      -30.40022       5.378477
 29       1.931948      -31.09778       4.852597
 7       0.546780      -29.88377       4.986101
 6       0.516687      -28.72841       5.715534
 8       1.354281      -28.41101       6.543233
 6       3.904553      -27.73123       4.432039
 9       2.708409      -28.00382       3.847605
 6       0.366328      -32.25039       7.862291
 9      -0.419653      -32.65882       6.819002
 7       2.888777      -32.50616       3.678145
 6       2.604121      -33.13321       2.532267
 6       3.588470      -34.07851       2.215590
 6       4.493337      -33.97588       3.263486
 7       4.050224      -33.03092       4.123450
 6       1.353777      -32.78361       1.800658
 9       1.311283      -31.47002       1.433518
 9      -0.115756      -32.84764       8.984463
 9       0.149041      -30.91387       7.995646
 9       3.655243      -26.89525       5.479478
 9       4.629290      -26.99461       3.533933
 9       1.217284      -33.52495       0.672476
 9       0.235056      -32.99305       2.561404
 8      -0.552232      -27.93443       5.368179
 6      -0.632900      -26.66895       6.001820
 6      -1.862784      -26.59930       6.921824
 17      -1.864102      -24.97095       7.695605
 17      -3.379661      -26.79341       5.970608
 17      -1.783489      -27.86944       8.179956
 6      -1.797142      -30.91658       4.455949
 6      -2.106607      -30.27283       3.122832
 6      -2.781647      -30.67965       5.576257
 1      -0.693844      -30.38283       4.792202
 1       6.769495      -28.27569       5.046244
 1       7.105143      -30.95572       5.632755
 1       2.429402      -33.76648       9.442567
 1       4.787225      -33.86416       7.998827
 1       3.627391      -34.73167       1.357516
 1       5.415366      -34.50443       3.456560
 1       5.695706      -33.13822       5.674946
 1       0.260169      -26.47693       6.600012
 1      -0.743511      -25.90479       5.228311
 1      -3.745176      -31.15607       5.335747
 1      -2.428863      -31.10381       6.520822
 1      -2.969528      -29.61185       5.720430
 1      -1.473938      -31.95999       4.369259
 1      -2.276757      -29.19603       3.236235
 1      -1.291618      -30.42321       2.406581
 1      -3.018551      -30.71269       2.690789

-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_propasec3nou2p.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
































































