%mem=16000MB
%nprocshared=12
#p opt=(calcfc,ts,noeigentest,maxstep=4) freq b3lyp/genecp
scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3

ch3nc5h5-br-ts_6311+Gd_new

0 1
 C                 -0.71662300    0.00889000   -0.01724300
 H                 -0.67845100   -0.16985800    1.04169400
 H                 -0.70267600    1.01647000   -0.39223400
 H                 -0.69621200   -0.82095300   -0.70030800
 N                  1.39696700    0.01517200   -0.04262700
 C                  2.05617900   -1.14867500   -0.02351000
 C                  2.08235900    1.16365400   -0.02284700
 C                  3.44492500   -1.20967200    0.01381800
 H                  1.44793800   -2.04715700   -0.03810800
 C                  3.47241600    1.19253800    0.01475000
 H                  1.49547500    2.07616400   -0.03720500
 C                  4.16516800   -0.01654900    0.03313800
 H                  3.94390500   -2.17128900    0.02745200
 H                  3.99329500    2.14245900    0.02928300
 H                  5.24900900   -0.02896400    0.06265000
 I                 -3.16736000   -0.00126300    0.00904400

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

