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

Copper nitrenes -- PROJECT

0 1
 C                  2.66765700   -3.83508700    0.03552400
 N                  2.72721200   -3.03856000    1.10480500
 N                  3.99792800   -3.11097700    1.55124100
 C                  4.73209900   -3.94249400    0.77101400
 C                  3.91038500   -4.43690500   -0.22865600
 Cu                 1.38056000   -1.67654000    2.25729100
 N                  0.25710900   -0.90573400    0.72306300
 C                 -0.89226900   -1.12702000    1.36866900
 O                 -2.06326500   -0.69307200    0.81917800
 C                 -3.26118300   -1.12602800    1.44225300
 C                 -3.99167800   -2.12996200    0.53294300
 Cl                -5.50911300   -2.61248000    1.37068200
 B                  4.45286400   -2.28600600    2.77955900
 N                  4.27966600   -0.77552700    2.47154900
 N                  3.06287300   -0.25341500    2.21017000
 C                  3.26540000    1.03890300    1.95115500
 C                  4.62636600    1.37678700    2.04023300
 C                  5.23611000    0.18042300    2.37721200
 C                  2.12488200    1.91728100    1.57624100
 F                  1.00875000    1.70454900    2.32300300
 C                  1.40118000   -3.96619600   -0.73743500
 F                  1.17605000   -2.90583100   -1.57851100
 N                  2.24180000   -2.48393200    4.00671100
 N                  3.58285900   -2.65970800    4.00520800
 C                  3.99123400   -3.16856900    5.19132400
 C                  2.88029900   -3.33399400    6.00282500
 C                  1.81581700   -2.88753400    5.20575700
 C                  0.36717700   -2.82852300    5.55753500
 F                 -0.40042900   -3.64419200    4.78478800
 O                 -0.84462900   -1.72430900    2.46212100
 Cl                -4.40785000   -1.35741900   -1.04437000
 Cl                -2.97061700   -3.56623700    0.23272700
 F                  2.45357600    3.23258400    1.70072800
 F                  1.73543900    1.75120600    0.26379000
 F                  0.17553200   -3.21597300    6.85269100
 F                 -0.15114800   -1.57474200    5.43835500
 F                  1.42800200   -5.07535700   -1.53120700
 F                  0.30143100   -4.06241500    0.05481300
 C                 -0.33369700   -0.18782100   -1.49131600
 H                  5.08112000    2.34414500    1.89085400
 H                  6.27384300   -0.05855500    2.55900400
 H                  2.83864900   -3.71377200    7.01176100
 H                  5.03662900   -3.37335000    5.37034200
 H                  4.15770700   -5.12888300   -1.01911000
 H                  5.77544000   -4.12252400    0.98587900
 H                  5.60554100   -2.51752200    3.01778900
 H                 -3.05251800   -1.60550200    2.40153400
 H                 -3.90786200   -0.25603600    1.58453700
 H                 -0.96731600   -1.06374600   -1.51516700
 C                 -0.95137800    1.15854400   -1.52352000
 H                  0.30063300   -0.08407300    0.04879600
 H                  0.67499100   -0.33308600   -1.87304200
 H                 -1.30975900    1.33490300   -2.55600200
 H                 -1.82728200    1.21653100   -0.87102400
 H                 -0.24443700    1.95789600   -1.28320800

-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



