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

Copper nitrenes -- PROJECT

0 1
 N    -1.980845    -0.620528     1.083655
 N    -0.745680    -0.635582     1.627252
 C    -0.856425    -1.300129     2.779990
 C    -2.174245    -1.731316     3.001711
 C    -2.858057    -1.271972     1.886299
Cu     0.773455     0.299022     0.475274
 O     2.758493     0.187358     0.524314
 C     3.591787     0.588712     1.346942
 N     3.322632     0.941004     2.607213
 C     4.258814     1.568175     3.544881
 H     4.357966     2.644232     3.381464
 C     0.346242    -1.454284     3.639936
 F     0.071469    -2.164812     4.763143
 B    -2.253886     0.120646    -0.255359
 N    -1.840590     1.608988    -0.089437
 N    -0.571042     1.949194     0.222417
 C    -0.567603     3.278296     0.352679
 C    -1.841226     3.823042     0.118333
 C    -2.623766     2.713738    -0.159177
 C     0.700126     3.986795     0.677589
 F     0.458259     5.226933     1.183959
 N    -1.424189    -0.523715    -1.392174
 N    -0.078131    -0.583194    -1.314687
 C     0.331854    -1.153673    -2.449123
 C    -0.751261    -1.475943    -3.284663
 C    -1.856643    -1.052212    -2.564298
 C     1.787643    -1.371384    -2.677896
 F     2.011677    -1.928255    -3.901147
 O     4.911226     0.669202     1.038540
 C     5.272585     0.443026    -0.319083
 C     5.634523     1.772637    -1.003932
Cl     4.237395     2.886054    -0.996917
Cl     7.024979     2.555499    -0.163749
Cl     6.106851     1.385602    -2.696434
 F     1.454741     3.314847     1.598366
 F     1.509582     4.165910    -0.411135
 F     2.513110    -0.214031    -2.629980
 F     2.354049    -2.203031    -1.754482
 F     1.384349    -2.072056     3.009784
 F     0.847185    -0.238229     4.056720
 H    -2.137168     4.860364     0.153335
 H    -3.674652     2.629539    -0.394966
 H    -0.723580    -1.942883    -4.257191
 H    -2.910805    -1.086602    -2.798101
 H    -2.559489    -2.287335     3.842637
 H    -3.898404    -1.358791     1.608606
 H    -3.422400     0.054441    -0.518623
 H     6.155429    -0.198870    -0.319795
 H     4.456053    -0.024656    -0.871838
 C     5.541942     0.905243     3.416024
 H     2.339803     0.911986     2.849868
 C     3.754853     1.286783     4.875047
 H     6.254374     1.356252     4.105192
 H     5.429402    -0.152183     3.650768
 H     5.905723     1.013777     2.395336
 H     4.416865     1.732664     5.615892
 H     2.755859     1.707103     4.981178
 H     3.713342     0.209246     5.027073

-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

































