%nprocshared=4
%mem=3000MB
%chk=PhBr_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

PhBr - use genecp

0 1
 C                 -2.22697800    0.04263400    0.00004900
 C                 -0.82938500    0.03219500    0.00056500
 C                 -0.15099300    1.25143300    0.00000200
 C                 -0.82928300    2.47074900   -0.00100700
 C                 -2.22685600    2.46044100   -0.00147900
 C                 -2.92688100    1.25156000   -0.00098000
 H                 -2.76404700   -0.90184600    0.00046100
 H                 -0.28479300   -0.90597000    0.00135600
 H                 -0.28457800    3.40884900   -0.00143100
 H                 -2.76387100    3.40495100   -0.00227500
 H                 -4.01313900    1.25162600   -0.00137100
 Br                 1.78685200    1.25137200    0.00066700

Br     0 
S   2   1.00
      1.1590000             -3.0378769        
      0.7107000              3.3703735        
S   1   1.00
      0.1905000              1.0000000        
P   2   1.00
      2.6910000             -0.1189800        
      0.4446000              1.0424471        
P   1   1.00
      0.1377000              1.0000000        
P   1   1.00
      0.0376000              1.0000000        
D   1   1.00
      0.4340000              1.0000000
****
C H 0
6-311+G(d,p)
****

Br     0
Br-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000        
2     41.0585380           -134.9268852        
2      8.7086530            -41.9271913        
2      2.6074661             -5.9336420        
s-ul potential
  4
0     54.1980682              3.0000000        
1     32.9053558             27.3430642        
2     13.6744890            118.8028847        
2      3.0341152             43.4354876        
p-ul potential
  5
0     54.2563340              5.0000000        
1     26.0095593             25.0504252        
2     28.2012995             92.6157463        
2      9.4341061             95.8249016        
2      2.5321764             26.2684983        
d-ul potential
  5
0     87.6328721              3.0000000        
1     61.7373377             22.5533557        
2     32.4385104            178.1241988        
2      8.7537199             76.9924162        
2      1.6633189              9.4818270












