%mem=23800MB
%nproc=12
#p B3LYP/GENecp opt=(maxstep=10) empiricaldispersion=GD3 nosymm freq=noraman SCRF(SMD,solv=dichloromethane) gfinput scf=yqc 

Copper nitrenes - Alkynes    --  PROJECT

0 1
 Cu                -1.49015000    0.51880500   -0.13727200
 N                 -0.62924200   -0.71092500    1.41500800
 N                  0.49879600   -1.41188900    1.10186700
 N                 -0.65725700   -2.48631400   -1.17455100
 N                  0.35513800   -1.60400200   -1.40712100
 N                  0.37338400    1.23478200   -0.60698100
 N                  1.44395200    0.42306400   -0.35165200
 B                  1.24321100   -1.11152500   -0.21949100
 C                 -1.03103400   -1.13880600    2.60754000
 C                 -0.17850400   -2.14785800    3.09566200
 C                  0.78142100   -2.28696300    2.09550700
 C                 -1.13620500   -2.82314000   -2.36466300
 C                 -0.44898000   -2.17155500   -3.40960100
 C                  0.50385200   -1.40630000   -2.74239500
 C                  0.84755100    2.47312700   -0.73493300
 C                  2.24394700    2.49652200   -0.55635300
 C                  2.57481100    1.16628900   -0.31111200
 H                  2.30532300   -1.64972300   -0.22434100
 Br                 3.40077500    3.98034400   -0.64080500
 Br                 4.28477000    0.45200400    0.01514700
 Br                -2.57092100   -4.05039800   -2.52107000
 Br                -0.73811500   -2.30019300   -5.26771400
 Br                 1.82387100   -0.29692900   -3.50512800
 Br                -2.55094600   -0.40723200    3.44811900
 Br                -0.30217000   -3.08565800    4.72509800
 Br                 2.24699600   -3.46945900    2.06308000
 Br                -0.29507800    3.92338500   -1.11053900
 C                 -8.09111900    0.75442700    1.94886000
 C                 -6.87735900    1.04966600    2.59492600
 C                 -5.83269500    1.47359900    0.47479700
 C                 -7.02248800    1.18738900   -0.19790600
 C                 -8.14605400    0.83250200    0.54952700
 H                 -6.82366500    1.00267000    3.67948900
 H                 -7.07060500    1.25510200   -1.27927100
 H                 -9.07871500    0.61459300    0.03672700
 S                 -4.38504200    1.91850500   -0.45932800
 O                 -4.79521400    2.32079900   -1.81643700
 O                 -3.52537100    2.78915100    0.35481000
 N                 -3.42325100    0.40525400   -0.64585700
 C                 -4.19141900   -0.94304900   -0.60979900
 C                 -4.46248200   -1.91828800    0.42889900
 C                 -5.72328500   -2.00914600    1.03668300
 C                 -3.41486600   -2.76115200    0.84108600
 C                 -5.93492700   -2.94289400    2.05105600
 H                 -6.52502600   -1.35480800    0.71579400
 C                 -3.63968900   -3.69351000    1.85245700
 H                 -2.44077500   -2.68023600    0.37151200
 C                 -4.89577600   -3.78400800    2.46026200
 H                 -6.91219700   -3.01194100    2.52059700
 H                 -2.83148100   -4.34823600    2.16539800
 H                 -5.06473800   -4.51125400    3.24977500
 C                 -3.88302800   -0.46264200   -1.76325000
 C                 -5.74644200    1.40816800    1.87012100
 H                 -4.81686000    1.65125400    2.37331900
 C                 -9.29861100    0.35054700    2.75518800
 H                 -9.13421500   -0.62233300    3.23644700
 H                 -9.49771200    1.07383700    3.55478400
 H                -10.19364300    0.27241000    2.13060500
 H                 -3.73750197   -0.42874825   -2.82276564

Cu
LANL2DZ
****
Br
LANL2DZ
P   1   1.00
      0.0376000              1.0000000
D   1   1.00
      0.4340000              1.0000000
****
C N H B O S
6-31G(d)
****

Cu
LANL2DZ
Br
LANL2DZ



