%mem=3000MB
%nprocshared=4
#p opt=(maxstep=4) freq=noraman b3lyp/genecp scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3
volume

ch3i-Ts_6311+Gd    

-1 1
 C                 -2.89163200    0.70453300   -1.32213900
 C                 -1.52643700    0.70395300   -1.60539800
 C                 -0.63107900    1.16144700   -0.61572200
 C                 -1.07332500    1.61112700    0.64113300
 C                 -2.44669500    1.59688900    0.90404400
 C                 -3.36296000    1.15567400   -0.06783300
 H                 -3.59271800    0.35681500   -2.08133100
 H                 -1.16767900    0.35365100   -2.56936900
 H                 -0.37098900    1.94656800    1.40288400
 H                 -2.78656800    1.93771900    1.87712400
 C                 -4.84790400    1.18045000    0.21120000
 H                 -5.05127600    1.23841200    1.28570600
 H                 -5.30246500    2.05124700   -0.27015700
 H                 -5.34589300    0.28274500   -0.19533000
 S                  1.10826800    1.10349100   -0.94406000
 O                  1.79838000    2.09008600   -0.08687800
 O                  1.35696200    1.12073200   -2.38252900
 O                  1.57418100   -0.39182300   -0.48710400
 C                  1.49227100   -0.72563700    0.93893600
 H                  2.06139600   -0.01030200    1.52860500
 H                  0.45613000   -0.76561100    1.25267500
 H                  1.95247100   -1.71965400    1.00679000
 I                  0.05636500    0.79796800    4.44494800

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-311+g*
****
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
      0.0308                 1.0
D   1   1.00
      0.2940                 1.0
****

I     0
I-ECP     3     46
f 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-f 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-f 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-f 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

