%nprocshared=32
%mem=120GB
%chk=TS3_4triplet_ibuta11for_oss.chk
#p b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
 6      -0.752741      -0.714097       3.180326
 7      -0.356384      -0.421401       1.936396
 7       0.863919       0.150756       2.043835
 6       1.227198       0.223354       3.343480
 6       0.213119      -0.323194       4.116318
 29      -1.163394      -0.666380       0.079506
 8      -3.183850      -0.165462       0.412647
 6      -3.358874      -0.510397      -0.799941
 8      -4.503311      -0.254715      -1.467575
 6      -5.524220       0.452615      -0.777112
 6      -6.707173      -0.479617      -0.465102
 17      -6.194629      -1.820308       0.603294
 5       1.644987       0.621978       0.787069
 7       0.855208       1.754882       0.100714
 7      -0.434761       1.575726      -0.255850
 6      -0.837149       2.748876      -0.752570
 6       0.194598       3.703557      -0.729748
 6       1.261768       3.019747      -0.172193
 6      -2.241682       2.944884      -1.210609
 9      -2.669424       1.962097      -2.055740
 6      -2.075444      -1.362013       3.436339
 9      -3.106402      -0.476747       3.454824
 7       0.706738      -1.311154      -0.554723
 6       1.167157      -2.306584      -1.321882
 6       2.559484      -2.231588      -1.455173
 6       2.908840      -1.120356      -0.701734
 7       1.784040      -0.590746      -0.172184
 6       0.242184      -3.314006      -1.921889
 9      -0.663291      -3.786796      -1.027150
 7      -2.359565      -1.113457      -1.404231
 17      -7.963075       0.514458       0.363407
 17      -7.395812      -1.156823      -1.983068
 9      -3.142874       2.972098      -0.185018
 9      -2.373141       4.125802      -1.877207
 9      -0.468108      -2.818791      -2.976891
 9       0.945202      -4.380315      -2.394893
 9      -2.373478      -2.302996       2.499098
 9      -2.071843      -1.982863       4.650067
 6      -1.875143      -0.309731      -4.591608
 6      -0.874471       0.802112      -4.525369
 1       0.155753       4.727888      -1.066965
 1       2.269729       3.336837       0.052480
 1       0.175080      -0.436833       5.188633
 1       2.178479       0.651635       3.623092
 1       3.205018      -2.897665      -2.006385
 1       3.872308      -0.676443      -0.498448
 1       2.732870       1.010738       1.102982
 1      -5.150514       0.871580       0.158334
 1      -5.877695       1.248361      -1.436226
 1      -2.325585      -1.117322      -2.421705
 1      -2.930596      -0.103433      -4.749969
 1      -1.534970      -1.330522      -4.753323
 6      -0.322584       1.118216      -5.936466
 1      -1.381781       1.702716      -4.157457
 6       0.276918       0.470226      -3.559558
 1       0.386449       1.955854      -5.897162
 1       0.203257       0.248702      -6.350712
 1      -1.127835       1.386680      -6.629943
 1       0.997373       1.296682      -3.509036
 1      -0.098966       0.285357      -2.550803
 1       0.815648      -0.426705      -3.890091

-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=TS3_4triplet_ibuta11for_oss.chk
#p geom=checkpoint opt freq ub3lyp/genecp guess=(read,mix) scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1

-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


