%mem=120GB
%chk=TSscan3_4triplet_ibuta30_52_1386_ircrev_ossd.chk
#p b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
   7           0        2.201    1.639    2.758
   7           0        1.264    0.706    2.485
   6           0        0.748    0.326    3.660
   6           0        1.347    1.025    4.716
   6           0        2.269    1.852    4.091
  29           0        0.953    0.144    0.538
   8           0       -1.136    0.029    0.519
   6           0       -0.999   -0.503   -0.630
   8           0       -2.045   -0.709   -1.457
   6           0       -3.326   -0.272   -1.026
   6           0       -4.222   -1.478   -0.698
  17           0       -5.835   -0.830   -0.221
   6           0       -0.325   -0.710    3.736
   9           0       -0.139   -1.708    2.831
   5           0        3.020    2.306    1.619
   7           0        2.057    3.100    0.714
   7           0        1.018    2.482    0.112
   6           0        0.332    3.449   -0.501
   6           0        0.922    4.710   -0.304
   6           0        2.026    4.436    0.483
   6           0       -0.935    3.150   -1.223
   9           0       -2.000    2.966   -0.388
   7           0        3.016    0.137    0.304
   7           0        3.714    1.179    0.809
   6           0        5.032    1.023    0.552
   6           0        5.208   -0.163   -0.142
   6           0        3.912   -0.678   -0.265
   6           0        3.493   -1.965   -0.896
   9           0        2.828   -1.788   -2.074
   7           0        0.216   -0.823   -1.004
  17           0       -4.412   -2.533   -2.144
  17           0       -3.531   -2.434    0.646
   9           0        4.581   -2.733   -1.175
   9           0        2.675   -2.694   -0.093
   9           0       -1.272    4.171   -2.059
   9           0       -0.858    2.019   -1.984
   9           0       -0.343   -1.282    4.974
   9           0       -1.570   -0.206    3.525
   6           0        0.513   -0.600   -4.265
   6           0        1.021   -1.907   -4.793
   6           0       -0.918   -0.245   -4.530
   6           0        1.490    0.514   -4.033
   1           0        0.588    5.664   -0.684
   1           0        2.786    5.086    0.893
   1           0        1.142    0.927    5.771
   1           0        2.969    2.568    4.497
   1           0        6.128   -0.603   -0.496
   1           0        5.747    1.760    0.888
   1           0        3.847    3.036    2.085
   1           0       -3.250    0.361   -0.141
   1           0       -3.780    0.279   -1.851
   1           0        0.403   -0.986   -1.992
   1           0        1.091    1.259   -3.335
   1           0        2.442    0.145   -3.636
   1           0        1.719    1.052   -4.974
   1           0       -1.254    0.592   -3.911
   1           0       -1.064    0.053   -5.586
   1           0       -1.588   -1.095   -4.348
   1           0        1.177   -1.864   -5.889
   1           0        1.981   -2.187   -4.346
   1           0        0.306   -2.721   -4.614

-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=100GB
%chk=TSscan3_4triplet_ibuta30_52_1386_ircrev_ossd.chk
#p scf=xqc geom=checkpoint opt=(modredun) ub3lyp/genecp guess=(read,mix) scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1

30 39 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=100GB
%chk=TSscan3_4triplet_ibuta30_52_1386_ircrev_ossd.chk
#p scf=xqc geom=checkpoint opt=(modredun) freq ub3lyp/genecp guess=(read,mix) scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1

30 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


