%nproc=12
%Mem=12000MB
%Chk=Bh_MECP_ts1_T_relax
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 Cu                -4.47162500   -2.58924900    1.32235700
 N                 -4.46088400   -3.04502300    3.55004300
 N                 -4.86899100   -4.56853500    1.06899700
 N                 -6.48268300   -2.30180800    1.37213000
 N                 -5.52721800   -3.77387200    3.98868300
 C                 -3.62361600   -2.90357900    4.57998100
 N                 -5.81232200   -5.13882100    1.87611600
 C                 -4.36536700   -5.52013600    0.27730600
 N                 -7.20907300   -3.08704900    2.22301100
 C                 -7.32326300   -1.41988600    0.80953100
 B                 -6.54619200   -4.28904100    2.94741700
 C                 -5.37322600   -4.08708900    5.30310900
 C                 -4.16706400   -3.53460500    5.72033100
 C                 -2.31690700   -2.19185000    4.40413100
 C                 -5.90537900   -6.46309200    1.59311200
 C                 -4.99864100   -6.74126600    0.57618700
 C                 -3.31842300   -5.19584800   -0.74171700
 C                 -8.50579600   -2.69624800    2.20887800
 C                 -8.61381800   -1.63204100    1.31893200
 H                 -7.38682200   -4.94655200    3.48611100
 C                 -6.36181200   -4.90738900    6.07123000
 C                 -6.84323200   -7.38428000    2.30797800
 C                 -9.56939000   -3.35837800    3.02681500
 H                 -2.33510300   -1.17809700    4.82709800
 H                 -1.50988700   -2.73360200    4.91053900
 H                 -2.07846300   -2.13763900    3.33723600
 H                 -6.08067700   -4.93512000    7.12809700
 H                 -7.37555300   -4.49792400    5.99968100
 H                 -6.40175300   -5.94068700    5.70569900
 H                 -9.32935800   -3.33928200    4.09575400
 H                -10.52155400   -2.83974200    2.88245900
 H                 -7.88603900   -7.06419800    2.20103500
 H                 -9.70566800   -4.40759500    2.74089100
 H                 -6.62486400   -7.43239100    3.38117500
 H                 -6.75360600   -8.39467200    1.89861500
 C                 -6.86973500   -0.40093300   -0.18631600
 H                 -7.71818100   -0.04956000   -0.78176000
 H                 -6.42860800    0.47796100    0.30099500
 H                 -6.12035800   -0.81478900   -0.86551100
 H                 -3.76360200   -5.04987300   -1.73468700
 H                 -2.79951700   -4.27750800   -0.45262800
 H                 -2.58900700   -6.00917700   -0.82187300
 H                 -4.82062000   -7.70248200    0.11415600
 H                 -9.51342500   -1.09030000    1.06248900
 H                 -3.73064600   -3.60434600    6.70759900
 C                 -5.76517500    1.32450200    9.66678800
 C                 -6.39234200    2.25864500    8.83948300
 C                 -6.63425300    1.95529300    7.49741100
 C                 -6.25685400    0.71736500    6.96099300
 C                 -5.62779400   -0.21321600    7.80208100
 C                 -5.38339800    0.08593500    9.14309300
 H                 -5.57783300    1.55818800   10.71162200
 H                 -6.69628600    3.22329000    9.23844700
 H                 -7.12477200    2.68616900    6.85758400
 H                 -5.32991200   -1.17834200    7.39618000
 H                 -4.89794700   -0.64851500    9.78116700
 C                 -6.46478200    0.39785100    5.49773500
 H                 -7.29992400    0.98449700    5.09418300
 H                 -6.73667800   -0.65997400    5.38572700
 C                 -5.19994200    0.66288500    4.65779500
 H                 -4.95635200    1.73371100    4.68047900
 H                 -4.35666900    0.13650600    5.12361000
 C                 -5.36982200    0.16378500    3.22232100
 H                 -6.17911400    0.69984000    2.71307500
 H                 -5.64338400   -0.89133100    3.24813600
 C                 -4.07541400    0.31188900    2.40041000
 H                 -3.23338300   -0.06241100    3.00759900
 H                 -3.87107600    1.35726300    2.14426800
 N                 -4.08188900   -0.53773400    1.23179900
 F                 -2.61375100   -2.71813100    1.12095500
 S                 -3.32279600    0.11558600   -0.21467900
 O                 -3.65090400    1.54704800   -0.28103000
 O                 -3.70928200   -0.78117700   -1.30632700
 C                 -1.59182700   -0.13178700    0.18066000
 H                 -1.32010000    0.51616100    1.01726200
 H                 -1.50094700   -1.19167200    0.43299300
 H                 -1.02290300    0.13728800   -0.71436500

Cu     0 
S   1   1.00
      8.1760000              1.0000000        
S   1   1.00
      2.5680000              1.0000000        
S   1   1.00
      0.9587000              1.0000000        
S   1   1.00
      0.1153000              1.0000000        
S   1   1.00
      0.0396000              1.0000000        
P   1   1.00
     25.6300000              1.0000000        
P   1   1.00
      3.1660000              1.0000000        
P   1   1.00
      1.0230000              1.0000000        
P   1   1.00
      0.0860000              1.0000000        
P   1   1.00
      0.0240000              1.0000000        
D   3   1.00
     41.3400000              0.0465424        
     11.4200000              0.2227824        
      3.8390000              0.4539059        
D   1   1.00
      1.2300000              1.0000000        
D   1   1.00
      0.3102000              1.0000000        
F   1   1.00
      3.5250000              1.0000000        
****
N C H B F S O 0
6-311+G**
****

CU     0
CU-ECP     2     10
d-ul potential
  3
1    511.9951763            -10.0000000        
2     93.2801074            -72.5548282        
2     23.2206669            -12.7450231        
s-ul potential
  4
0    173.1180854              3.0000000        
1    185.2419886             23.8351825        
2     73.1517847            473.8930488        
2     14.6884157            157.6345823        
p-ul potential
  4
0    100.7191369              5.0000000        
1    130.8345665              6.4990936        
2     53.8683720            351.4605395        
2     14.0989469             85.5016036        


