%nprocshared=24
%mem=110GB
%chk=PhCH2CH2I_radanion_bb
#p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

PhCH2CH2I radical anion - use genecp

-1 2
 C                 -2.67892800    0.41913600    0.18138700
 C                 -1.33354100    0.02939900    0.17940500
 C                 -0.35364700    0.99023200   -0.11856600
 C                 -0.72057900    2.30366300   -0.41197700
 C                 -2.06685200    2.68448000   -0.40681600
 C                 -3.04700500    1.73619300   -0.10858700
 H                 -3.44673200   -0.31918800    0.40880300
 H                  0.69308400    0.69072400   -0.12274100
 H                  0.05104800    3.03314200   -0.64811800
 H                 -2.34860600    3.71025300   -0.63592900
 H                 -4.09833400    2.01852000   -0.10509300
 C                 -0.91865700   -1.39493200    0.53388200
 H                 -1.78037400   -2.06294000    0.37458200
 H                 -0.10982300   -1.71419900   -0.13315200
 C                 -0.43220200   -1.48236000    1.94826200
 H                  0.63570200   -1.46815400    2.14247300
 H                 -1.12268100   -1.29383700    2.76817100
 I                  3.15108900   -1.21696300   -0.02829800

I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
P   1   1.00
      0.0308000              1.0000000
D   1   1.00
      0.2940000              1.0000000
****
C H 0
6-311+G(d,p)
****

I     0
I-ECP     3     46
f-ul potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-ul potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-ul potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-ul potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657
















