%nproc=12
%Mem=12000MB
%Chk=Bh_ts_1_MECP_T
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 Cu                -4.90101500   -2.52793500    1.72712700
 N                 -4.98165500   -3.44416000    3.76648600
 N                 -4.89495300   -4.43668600    1.07822900
 N                 -6.91416700   -2.45227400    1.57481000
 N                 -6.01624600   -4.32786500    3.90735800
 C                 -4.27772200   -3.47594600    4.90202500
 N                 -5.85233400   -5.26861300    1.58082500
 C                 -4.11067800   -5.14412900    0.25932700
 N                 -7.59959200   -3.52188100    2.07951400
 C                 -7.80576600   -1.60610700    1.04135100
 B                 -6.83819400   -4.73967100    2.66091700
 C                 -5.97192200   -4.90541900    5.13819500
 C                 -4.87628000   -4.37442300    5.80718700
 C                 -3.02575800   -2.67124100    5.06034600
 C                 -5.67270000   -6.51601800    1.07923400
 C                 -4.57298000   -6.47336000    0.22720000
 C                 -2.96051400   -4.49709800   -0.44636800
 C                 -8.92854900   -3.34329500    1.88099500
 C                 -9.09656400   -2.12859900    1.22366400
 H                 -7.61908500   -5.59656200    2.95220400
 C                 -6.95296400   -5.93694100    5.60115700
 C                 -6.54469100   -7.67439400    1.44887100
 C                 -9.96542400   -4.32659500    2.32326000
 H                 -3.21979300   -1.68686700    5.50506900
 H                 -2.31911200   -3.18835600    5.71781300
 H                 -2.54483600   -2.52585000    4.08784400
 H                 -6.75939700   -6.18495700    6.64917100
 H                 -7.98688700   -5.58275800    5.52082400
 H                 -6.87847100   -6.86155300    5.01608300
 H                 -9.91879300   -4.50938600    3.40254100
 H                -10.96099000   -3.94034600    2.08742100
 H                 -7.59630100   -7.48468500    1.20535700
 H                 -9.84826500   -5.29402300    1.82216100
 H                 -6.49265200   -7.89274600    2.52212300
 H                 -6.22515100   -8.56833200    0.90553300
 C                 -7.38222100   -0.35432400    0.34400400
 H                 -8.24255400    0.29728200    0.16405600
 H                 -6.64198000    0.20196000    0.92379200
 H                 -6.91774700   -0.58150100   -0.62251900
 H                 -3.26948500   -4.07491800   -1.41009900
 H                 -2.55595000   -3.67914400    0.15794700
 H                 -2.16542500   -5.22588500   -0.63613000
 H                 -4.16035400   -7.29756000   -0.33825700
 H                -10.03254300   -1.68649600    0.91194800
 H                 -4.54625300   -4.61847600    6.80769500
 C                 -5.11069600    2.89564600    9.52358500
 C                 -5.75227500    3.55688600    8.47367600
 C                 -6.01424400    2.88494500    7.27770100
 C                 -5.64186100    1.54436800    7.10956600
 C                 -4.99890100    0.89143600    8.17147400
 C                 -4.73368700    1.55880900    9.36837400
 H                 -4.90698300    3.41675900   10.45532200
 H                 -6.05328700    4.59554500    8.58668800
 H                 -6.51725000    3.40345100    6.46397000
 H                 -4.70768800   -0.15134200    8.05746500
 H                 -4.23822900    1.03441200   10.18167200
 C                 -5.87039900    0.82913700    5.79763100
 H                 -6.74825600    1.24417200    5.28589500
 H                 -6.08656600   -0.23071100    5.98574300
 C                 -4.64813500    0.91772500    4.86232300
 H                 -4.43942000    1.96876800    4.62394200
 H                 -3.76672600    0.54180100    5.39899800
 C                 -4.86241200    0.10369600    3.58169600
 H                 -5.62111900    0.57774000    2.94969000
 H                 -5.23684400   -0.89142800    3.84427400
 C                 -3.56376300   -0.06528100    2.78558800
 H                 -2.79426900   -0.51698500    3.41089200
 H                 -3.19221200    0.90284900    2.43531700
 N                 -3.76361700   -0.99768800    1.65876900
 F                 -2.12926600   -1.89417200    1.65064400
 S                 -3.60443000   -0.25180000    0.06992000
 O                 -4.37541900    0.99882500    0.15324900
 O                 -3.97097200   -1.28279800   -0.90223900
 C                 -1.86323900    0.16049500   -0.11649500
 H                 -1.53977000    0.76224600    0.73432800
 H                 -1.29310100   -0.76259200   -0.18000200
 H                 -1.80552300    0.74502500   -1.03908200

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        


