%nproc=8
%Mem=8000MB
%Chk=Brl_ts_4p5_2
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 Cu                -4.88088000   -1.84146100    1.10018000
 N                 -4.37480100   -2.41766800    3.31088300
 N                 -4.90070900   -3.95015800    0.89658300
 N                 -6.92870400   -2.14361500    1.35344300
 N                 -5.28037300   -3.23830600    3.90936900
 C                 -3.44437300   -2.14866700    4.21761600
 N                 -5.52088200   -4.67791900    1.86951300
 C                 -4.30672200   -4.81263500    0.07610800
 N                 -7.30005200   -2.98231900    2.37013900
 C                 -8.05226000   -1.66462500    0.81599200
 B                 -6.29525500   -3.97172100    3.02019500
 C                 -4.92000100   -3.46404600    5.19616800
 C                 -3.74057400   -2.77469700    5.44566100
 C                 -5.29405900   -5.99445800    1.65560400
 C                 -4.51885100   -6.13351200    0.50881700
 C                 -8.64840700   -2.98371700    2.47837200
 C                 -9.17744100   -2.15318800    1.49926600
 H                 -6.89057900   -4.77384000    3.65282200
 C                  1.93324400   -0.22656300    2.02155600
 C                  1.04257400    0.74766000    2.49425500
 C                 -0.19499800    0.91006700    1.88589300
 C                 -0.57093700    0.11222300    0.77226400
 C                  0.33998000   -0.87436200    0.31843300
 C                  1.57441700   -1.03445300    0.93278200
 H                  2.89761200   -0.36124000    2.50329300
 H                  1.31859700    1.37383100    3.33799800
 H                 -0.89736400    1.65400800    2.25193400
 H                  0.06059200   -1.52165700   -0.50697200
 H                  2.26164500   -1.79582800    0.57456300
 C                 -1.90137400    0.28099400    0.20761900
 H                 -2.43647400    1.11822900    0.64921300
 H                 -2.49385400   -0.78147000    0.67693100
 C                 -2.19382500    0.08365700   -1.27170300
 H                 -1.95311800    1.02966100   -1.78112800
 H                 -1.54309900   -0.68311300   -1.70465800
 C                 -3.66483800   -0.27465100   -1.56487100
 H                 -3.82070600   -1.34383600   -1.39196400
 H                 -3.86385800   -0.10051300   -2.62948300
 C                 -4.68300300    0.54141900   -0.76437600
 H                 -5.65508600    0.48642800   -1.26464700
 H                 -4.39259800    1.59894300   -0.79833100
 N                 -4.82514600    0.10161500    0.64311300
 F                 -2.97233400   -1.95378800    0.80445300
 S                 -5.20354400    1.38786600    1.64374400
 O                 -6.14001100    2.29354100    0.94577500
 O                 -3.95502400    1.98652000    2.17077400
 C                 -6.07743900    0.67953200    3.03512000
 C                 -7.46181800    0.51852400    2.95971500
 C                 -5.38461000    0.37091100    4.20504500
 C                 -8.14112900   -0.03578300    4.04187700
 H                 -7.99234100    0.83311100    2.06876500
 C                 -6.07910500   -0.17398000    5.28288600
 H                 -4.32063100    0.56414500    4.26291500
 C                 -7.45956600   -0.41001300    5.20995300
 H                 -9.21715500   -0.17511800    3.98130700
 H                 -5.53977700   -0.42397500    6.19246300
 Br                -8.07792400   -0.50401100   -0.64379400
 Br               -10.97522900   -1.73745200    1.19657100
 Br                -9.58371900   -3.93315300    3.78788300
 Br                -3.90703600   -7.71751300   -0.27678300
 Br                -3.37563700   -4.25451100   -1.44974300
 Br                -5.94158700   -7.34735200    2.77192200
 Br                -2.78663400   -2.67416000    7.05334900
 Br                -1.97711900   -1.05673300    3.81955100
 Br                -5.91595100   -4.52176900    6.37625400
 C                 -8.18547300   -1.07269100    6.35392800
 H                 -9.26499100   -0.89703900    6.30517300
 H                 -8.02656900   -2.15878900    6.33355600
 H                 -7.82170900   -0.71319500    7.32306600

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 Br 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        


