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

Copper nitrenes -- PROJECT

0 1
 N    -1.920808    -0.637693     1.128317
 N    -0.670112    -0.604566     1.634358
 C    -0.715943    -1.292826     2.778030
 C    -2.005813    -1.786322     3.031768
 C    -2.743035    -1.340996     1.945201
Cu     0.772697     0.392512     0.427056
 O     2.761353     0.362824     0.448012
 C     3.578392     0.761885     1.288192
 N     3.277417     1.158031     2.527665
 C     4.228949     1.531813     3.576512
 C     4.733896     0.319503     4.358818
 C     0.517243    -1.410544     3.598923
 F     0.325411    -2.200357     4.685095
 B    -2.263298     0.082079    -0.206773
 N    -1.905116     1.586553    -0.070324
 N    -0.640167     1.980284     0.193701
 C    -0.680653     3.311524     0.288980
 C    -1.979836     3.803885     0.081102
 C    -2.729748     2.660417    -0.143609
 C     0.572447     4.071254     0.550924
 F     0.302699     5.331024     0.990930
 N    -1.441803    -0.543546    -1.360785
 N    -0.092855    -0.553000    -1.319315
 C     0.307473    -1.128684    -2.454499
 C    -0.785050    -1.504679    -3.254551
 C    -1.885664    -1.108307    -2.511472
 C     1.763967    -1.297564    -2.718086
 F     1.975528    -1.893594    -3.925108
 O     4.905867     0.824774     1.011249
 C     5.291765     0.631625    -0.344432
 C     5.631723     1.980067    -1.005087
Cl     4.207076     3.058233    -1.015688
Cl     6.983396     2.786716    -0.125342
Cl     6.149323     1.626839    -2.692119
 F     1.360992     3.473214     1.492216
 F     1.356790     4.209869    -0.562167
 F     2.443881    -0.112403    -2.736586
 F     2.388186    -2.069258    -1.779903
 F     1.578899    -1.914562     2.908460
 F     0.946568    -0.187611     4.075418
 H    -2.311890     4.830630     0.098521
 H    -3.783268     2.532593    -0.345676
 H    -0.766261    -1.988132    -4.219188
 H    -2.943715    -1.185633    -2.715676
 H    -2.339965    -2.372548     3.874051
 H    -3.785961    -1.472318     1.696189
 H    -3.435394    -0.033897    -0.434336
 H     6.190325     0.012198    -0.339852
 H     4.495917     0.150724    -0.915933
 H     2.308226     1.023033     2.788728
 C     3.538720     2.461111     4.449718
 C     5.326226     2.248395     2.956034
 H     5.416072     0.638384     5.155376
 H     3.899106    -0.223811     4.815481
 H     5.272360    -0.368543     3.698163
 H     4.207550     2.771099     5.251276
 H     3.228335     3.334339     3.877830
 H     2.661890     1.975832     4.875856
 H     6.048298     2.537289     3.718316
 H     5.810542     1.605880     2.222186
 H     4.943931     3.140195     2.461600

-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

































