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

ch3i-OTf-ts_6311+Gd_ch2lcl2_aq

-1 1
 S	 1.165558000	 0.918671000	-0.993100000
 O	 1.776573000	 2.064194000	-0.314031000
 O	 1.374438000	 0.769456000	-2.433123000
 O	 1.356492000	-0.395269000	-0.253555000
 C	 1.512428000	-0.461453000	 1.674498000
 H	 1.773637000	 0.574506000	 1.811981000
 H	 0.493230000	-0.780549000	 1.804673000
 H	 2.294020000	-1.197457000	 1.601073000
 I	 1.756100000	-0.712795000	 4.481449000
 C	-0.689355000	 1.203625000	-0.805219000
 F	-1.383489000	 0.192354000	-1.343653000
 F	-1.050414000	 2.339830000	-1.416863000
 F	-1.015193000	 1.297205000	 0.492850000

-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 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

