%nprocshared=20
%mem=120GB
%chk=TS3_4triplet_eta2for_oss.chk
#p b3lyp/genecp scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 3
  6           0        1.477083   -1.846222   -1.423716
  7           0        0.927478   -0.978256   -0.566608
  7           0        1.949964   -0.311514    0.013703
  6           0        3.129848   -0.753211   -0.476189
  6           0        2.874642   -1.746872   -1.409921
 29           0       -1.016419   -0.457117   -0.012524
  7           0       -2.097642   -0.721332   -1.615693
  6           0       -3.165208   -0.285252   -0.991814
  8           0       -4.286655    0.011075   -1.687198
  6           0       -5.410323    0.477941   -0.956084
  6           0       -6.517740   -0.589693   -0.943015
 17           0       -7.914364    0.098702   -0.034952
  5           0        1.689509    0.820789    1.045789
  7           0        0.947479    1.977162    0.344435
  7           0       -0.249267    1.760891   -0.241304
  6           0       -0.592498    2.922326   -0.803796
  6           0        0.382675    3.911225   -0.586165
  6           0        1.352744    3.257513    0.155385
  6           0       -1.857747    3.041403   -1.583755
  9           0       -2.965004    2.690224   -0.865967
  6           0        0.627358   -2.752219   -2.253061
  9           0       -0.021071   -2.093758   -3.258267
  7           0       -0.377897   -0.357466    1.913788
  7           0        0.802710    0.244899    2.180886
  6           0        1.043893    0.221496    3.509924
  6           0       -0.011895   -0.422027    4.138501
  6           0       -0.871985   -0.767431    3.088882
  6           0       -2.176678   -1.492740    3.178347
  9           0       -2.354688   -2.356485    2.143488
  8           0       -3.082842   -0.129924    0.269332
 17           0       -7.038683   -0.980919   -2.620814
 17           0       -5.946799   -2.082591   -0.136822
  9           0       -2.048885    4.321588   -2.006154
  9           0       -1.867611    2.251779   -2.698559
  9           0       -2.230343   -2.222288    4.329925
  9           0       -3.250418   -0.660339    3.197696
  9           0        1.391432   -3.710830   -2.845903
  9           0       -0.327119   -3.386849   -1.523118
  6           0       -2.617464   -0.529696   -4.782818
  1           0        0.371668    4.937017   -0.920803
  1           0        2.293232    3.604618    0.557939
  1           0       -0.141729   -0.627116    5.189885
  1           0        1.947930    0.656363    3.910049
  1           0        3.581748   -2.321568   -1.987735
  1           0        4.061041   -0.333080   -0.125497
  1           0        2.729348    1.206970    1.497757
  1           0       -5.139159    0.715805    0.073727
  1           0       -5.793430    1.366097   -1.463262
  1           0       -1.629176   -0.507618   -5.233978
  1           0       -2.031369   -0.620553   -2.626608
  1           0       -3.137519    0.417880   -4.674585
  6           0       -3.339181   -1.819734   -4.595410
  1           0       -3.831759   -2.149844   -5.528537
  1           0       -2.657131   -2.626287   -4.298742
  1           0       -4.124227   -1.734642   -3.835444

-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=TS3_4triplet_eta2for_oss.chk
#p opt freq ub3lyp/genecp guess=(read,mix) scrf=(smd,solvent=n-Hexane) nosymm
empiricaldispersion=gd3

Copper nitrenes -- PROJECT

0 1
  6           0        1.477083   -1.846222   -1.423716
  7           0        0.927478   -0.978256   -0.566608
  7           0        1.949964   -0.311514    0.013703
  6           0        3.129848   -0.753211   -0.476189
  6           0        2.874642   -1.746872   -1.409921
 29           0       -1.016419   -0.457117   -0.012524
  7           0       -2.097642   -0.721332   -1.615693
  6           0       -3.165208   -0.285252   -0.991814
  8           0       -4.286655    0.011075   -1.687198
  6           0       -5.410323    0.477941   -0.956084
  6           0       -6.517740   -0.589693   -0.943015
 17           0       -7.914364    0.098702   -0.034952
  5           0        1.689509    0.820789    1.045789
  7           0        0.947479    1.977162    0.344435
  7           0       -0.249267    1.760891   -0.241304
  6           0       -0.592498    2.922326   -0.803796
  6           0        0.382675    3.911225   -0.586165
  6           0        1.352744    3.257513    0.155385
  6           0       -1.857747    3.041403   -1.583755
  9           0       -2.965004    2.690224   -0.865967
  6           0        0.627358   -2.752219   -2.253061
  9           0       -0.021071   -2.093758   -3.258267
  7           0       -0.377897   -0.357466    1.913788
  7           0        0.802710    0.244899    2.180886
  6           0        1.043893    0.221496    3.509924
  6           0       -0.011895   -0.422027    4.138501
  6           0       -0.871985   -0.767431    3.088882
  6           0       -2.176678   -1.492740    3.178347
  9           0       -2.354688   -2.356485    2.143488
  8           0       -3.082842   -0.129924    0.269332
 17           0       -7.038683   -0.980919   -2.620814
 17           0       -5.946799   -2.082591   -0.136822
  9           0       -2.048885    4.321588   -2.006154
  9           0       -1.867611    2.251779   -2.698559
  9           0       -2.230343   -2.222288    4.329925
  9           0       -3.250418   -0.660339    3.197696
  9           0        1.391432   -3.710830   -2.845903
  9           0       -0.327119   -3.386849   -1.523118
  6           0       -2.617464   -0.529696   -4.782818
  1           0        0.371668    4.937017   -0.920803
  1           0        2.293232    3.604618    0.557939
  1           0       -0.141729   -0.627116    5.189885
  1           0        1.947930    0.656363    3.910049
  1           0        3.581748   -2.321568   -1.987735
  1           0        4.061041   -0.333080   -0.125497
  1           0        2.729348    1.206970    1.497757
  1           0       -5.139159    0.715805    0.073727
  1           0       -5.793430    1.366097   -1.463262
  1           0       -1.629176   -0.507618   -5.233978
  1           0       -2.031369   -0.620553   -2.626608
  1           0       -3.137519    0.417880   -4.674585
  6           0       -3.339181   -1.819734   -4.595410
  1           0       -3.831759   -2.149844   -5.528537
  1           0       -2.657131   -2.626287   -4.298742
  1           0       -4.124227   -1.734642   -3.835444

-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

