%chk=TS1.chk
%nprocshared=8
%mem=62GB
#p opt=(TS,CalcFC,noeigentest) iop(1/8=10) freq=noraman b3lyp/gen pseudo=read nosymm scrf=(smd,solvent=1-Hexanol)

TS1

-1 1
 N                  1.49894000   11.92835700    0.01179000
 O                  3.44829300    9.93115600    0.34889000
 O                  0.38716900    9.52708700    0.94037800
 O                  2.10475900   11.48649200    2.71332800
 Cl                 5.38724700    8.05022800   -0.91225200
 Cl                 5.96856100   12.08056900   -4.56381700
 Cl                -2.06707700    8.03340700    1.71411400
 Cl                -4.31711600   10.84590700   -2.40647100
 Cl                 3.33460700   12.49571800    5.23252400
 Cl                 1.52725000   17.33713500    3.43583500
 C                  2.75984200   12.59672400   -0.42860300
 H                  3.26427600   12.94649400    0.47561600
 H                  2.50613500   13.48785000   -1.01891100
 C                  3.69153600   11.71744900   -1.22196400
 C                  4.00507400   10.42735000   -0.73615900
 C                  4.94907200    9.68354000   -1.47322300
 C                  5.55172000   10.16794100   -2.62441300
 H                  6.26851700    9.56179300   -3.15983600
 C                  5.20610300   11.43550000   -3.06782300
 C                  4.28366100   12.20991400   -2.38527500
 H                  4.03015700   13.19781200   -2.74984100
 C                  0.77264500   11.39279900   -1.18031800
 H                  1.42890300   10.65068800   -1.64188400
 H                  0.63679900   12.20191300   -1.91079100
 C                 -0.56217200   10.76954200   -0.86516200
 C                 -0.64693800    9.82805600    0.18546100
 C                 -1.90149700    9.22077100    0.39825500
 C                 -3.01324400    9.51218000   -0.37768400
 H                 -3.95645700    9.02188900   -0.18315800
 C                 -2.88358300   10.44565200   -1.39545300
 C                 -1.67771200   11.07859700   -1.64407800
 H                 -1.60096300   11.80372800   -2.44496100
 C                  0.63324200   12.91736700    0.72304600
 H                 -0.25980900   12.37823200    1.04872900
 H                  0.30289300   13.68350600    0.00843500
 C                  1.28689600   13.58248200    1.90686800
 C                  1.96019300   12.78275800    2.86022300
 C                  2.48031500   13.44868700    3.98983300
 C                  2.35480600   14.81619400    4.17988500
 H                  2.77034800   15.28470100    5.06060400
 C                  1.69279500   15.55925100    3.21386600
 C                  1.16381700   14.96083500    2.08291200
 H                  0.64918400   15.56107400    1.34254200
 Al                 1.99064900   10.24524100    1.39282700
 O                  2.37870400    8.83730900    2.58654100
 C                  3.39068700    7.77895500    2.58031800
 C                  2.05355200    7.21891100    2.51566600
 C                  4.21961700    7.70585500    3.83334800
 H                  3.95837200    7.76740600    1.65398300
 H                  1.59953200    6.98138400    1.56891700
 H                  1.52702600    6.96180900    3.41861500
 I                  2.58507900    4.17415200    2.58039600
 H                  3.55187500    7.75763600    4.69987600
 H                  4.68144600    6.71264800    3.84625100
 C                  5.27632300    8.81322100    3.91050500
 H                  5.92783600    8.75575400    3.02903100
 H                  4.77742600    9.78780000    3.86726300
 C                  6.13136900    8.74043200    5.17995000
 H                  6.62913100    7.76423000    5.22690500
 H                  5.47489800    8.78947300    6.05720300
 C                  7.17722700    9.85617800    5.26551300
 H                  7.76950900    9.78279200    6.18289800
 H                  7.86964200    9.81333500    4.41833000
 H                  6.70095700   10.84145200    5.25241600

C,H,O,N 0
6-311G**
****
Al     0 
S   2   1.00
      0.9615000             -0.5021546        
      0.1819000              1.2342547        
S   1   1.00
      0.0657000              1.0000000        
P   2   1.00
      1.9280000             -0.0712584        
      0.2013000              1.0162966        
P   1   1.00
      0.0580000              1.0000000        
****
Cl     0 
S   2   1.00
      2.2310000             -0.4900589        
      0.4720000              1.2542684        
S   1   1.00
      0.1631000              1.0000000        
P   2   1.00
      6.2960000             -0.0635641        
      0.6333000              1.0141355        
P   1   1.00
      0.1819000              1.0000000        
****
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        
****

AL     0
AL-ECP     2     10
d   potential
  5
1    304.7291926            -10.0000000        
2     61.5299768            -63.8079837        
2     13.9259006            -22.8972174        
2      4.1463626             -8.0063232        
2      1.3715443             -0.8829345        
s-d potential
  5
0    467.8437756              3.0000000        
1     79.3992216             50.9705682        
2     25.4035967            143.8716460        
2      6.9954696             48.0055753        
2      1.7860129             14.0114180        
p-d potential
  6
0    776.2717190              5.0000000        
1    118.4992254             93.0595424        
2     34.4107276            266.7686329        
2      8.7859563             70.0725805        
2      2.3406228             17.2290839        
2      0.7398386              0.7105331        
CL     0
CL-ECP     2     10
d   potential
  5
1     94.8130000            -10.0000000        
2    165.6440000             66.2729170        
2     30.8317000            -28.9685950        
2     10.5841000            -12.8663370        
2      3.7704000             -1.7102170        
s-d potential
  5
0    128.8391000              3.0000000        
1    120.3786000             12.8528510        
2     63.5622000            275.6723980        
2     18.0695000            115.6777120        
2      3.8142000             35.0606090        
p-d potential
  6
0    216.5263000              5.0000000        
1     46.5723000              7.4794860        
2    147.4685000            613.0320000        
2     48.9869000            280.8006850        
2     13.2096000            107.8788240        
2      3.1831000             15.3439560        
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    

