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

Copper nitrenes -- PROJECT

0 3
 C     2.612824    -3.041841     2.565273
 N     2.459572    -2.410321     1.379702
 N     1.201634    -1.931604     1.268017
 C     0.563558    -2.273856     2.392960
 C     1.411129    -2.979794     3.256346
 B     3.496804    -2.219348     0.239435
 N     3.799397    -0.721687     0.043952
 N     2.829906     0.132124    -0.356352
 C     3.429573     1.314176    -0.510600
 C     4.800441     1.242704    -0.203139
 C     4.991336    -0.081810     0.146420
Cu     0.728756    -0.852589    -0.442357
 N    -0.632918     0.390555    -0.304905
 C    -0.635353     1.542830     0.419759
 O     0.228667     1.888443     1.201267
 C     2.683426     2.518879    -0.979954
 F     1.487509     2.210872    -1.544280
 C    -0.874032    -1.923346     2.581567
 F    -1.637785    -2.313210     1.516787
 N     1.714899    -2.286775    -1.551878
 C     1.454998    -2.958290    -2.679765
 C     2.458205    -3.897298    -2.950073
 C     3.346666    -3.744781    -1.894160
 N     2.878296    -2.778197    -1.073750
 C     0.219034    -2.645893    -3.452009
 F     0.232154    -1.387748    -3.977878
 F    -1.379784    -2.534726     3.685598
 F    -1.087599    -0.588303     2.731369
 F     2.440554     3.420475     0.011796
 F     3.408139     3.195383    -1.925830
 F     0.047733    -3.511986    -4.482180
 F    -0.902080    -2.714337    -2.669830
 O    -1.756056     2.303951     0.133448
 C    -1.909055     3.515232     0.846618
 C    -3.123680     3.430365     1.787545
Cl    -3.268156     5.014660     2.635502
Cl    -4.631540     3.125886     0.849528
Cl    -2.900638     2.118808     2.984492
 C    -3.143572    -0.545188    -0.615191
 C    -3.660556     0.282350    -1.749817
 C    -5.124780    -0.145223    -1.994109
 C    -2.816752     0.135747    -3.025823
 H    -1.613623     0.053596    -0.471998
 H     5.530912     2.036552    -0.244275
 H     5.880250    -0.615632     0.450001
 H     1.174287    -3.385259     4.227785
 H     3.559185    -3.490731     2.828973
 H     2.517986    -4.579847    -3.783719
 H     4.272629    -4.253511    -1.669430
 H     4.499973    -2.817852     0.504861
 H    -1.019280     3.732526     1.441954
 H    -2.091628     4.319096     0.128816
 H    -3.659567     1.335942    -1.443509
 H    -3.489725    -0.338931     0.395777
 H    -2.837094    -1.572729    -0.811607
 H    -3.242483     0.730101    -3.842933
 H    -1.786505     0.471661    -2.864208
 H    -2.781352    -0.910831    -3.352918
 H    -5.731637    -0.012735    -1.090757
 H    -5.575319     0.449929    -2.799187
 H    -5.175112    -1.202139    -2.284164

-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
































































