%chk=TS3.chk
%nprocshared=8
%mem=60GB
#p opt=(TS,CalcFC,noeigentest) iop(1/8=10) freq=noraman b97d3/gen pseudo=read nosymm scrf=(smd,solvent=1-Hexanol)

TS3

-1 1
 N                  1.40387500   11.30462300   -0.20316800
 O                  4.01467900   10.21043800   -0.03454200
 O                  1.46437600    8.53813100   -0.47931300
 O                  2.05754900   10.30560900    2.25801600
 Cl                 6.61889200    9.85932800   -1.36506300
 Cl                 5.65144200   14.87961500   -3.24479300
 Cl                 0.24134700    5.97250500   -1.27627400
 Cl                -3.02436000    9.17747600   -4.23206300
 Cl                 2.41912200   10.64668800    5.16759600
 Cl                -1.64210200   14.23665700    4.61329200
 C                  2.26802200   12.50421800   -0.04201200
 H                  2.49826900   12.60738500    1.02095700
 H                  1.70531200   13.39414000   -0.34468300
 C                  3.55334000   12.42375000   -0.82187000
 C                  4.36055600   11.27069000   -0.73544600
 C                  5.56972600   11.29002800   -1.44570500
 C                  5.98453300   12.36861600   -2.20578700
 H                  6.92655800   12.33902000   -2.73704100
 C                  5.15445200   13.47210900   -2.26548900
 C                  3.94892400   13.51062900   -1.59144800
 H                  3.31228000   14.38484400   -1.65540500
 C                  1.10072200   11.11181200   -1.64466800
 H                  2.04939200   10.94946200   -2.16304700
 H                  0.66055200   12.03320700   -2.04247800
 C                  0.19689000    9.94562100   -1.92724000
 C                  0.51180800    8.69210000   -1.37141300
 C                 -0.23452800    7.59439300   -1.81998600
 C                 -1.30354800    7.71388400   -2.68934100
 H                 -1.86854900    6.84231800   -2.99254600
 C                 -1.62124300    8.97863000   -3.14822700
 C                 -0.87773300   10.08957100   -2.79447000
 H                 -1.12144900   11.06647400   -3.19489700
 C                  0.11905300   11.49327600    0.52397500
 H                 -0.43837700   10.55516500    0.43890700
 H                 -0.46571500   12.26733000    0.01507700
 C                  0.26152800   11.84248000    1.97862800
 C                  1.21585800   11.17113200    2.76564300
 C                  1.23884700   11.47958200    4.13427500
 C                  0.38371800   12.39792600    4.71502300
 H                  0.43605700   12.60482300    5.77561700
 C                 -0.52866700   13.03845600    3.89688800
 C                 -0.59770100   12.77747800    2.54148100
 H                 -1.31943900   13.29169900    1.91783600
 Al                 2.42951700    9.63436300    0.61478900
 C                  0.56076900    6.68485200    3.23903900
 C                  1.37564300    5.43769400    3.54091100
 C                 -0.60122900    6.45797400    2.28480500
 H                  0.21900600    7.13155100    4.17073500
 H                  2.17723500    5.48509500    4.26048200
 H                  1.21159600    4.51796200    3.00494100
 I                 -0.14826900    4.39854000    5.48928100
 H                 -0.24569000    5.88856400    1.42143000
 H                 -1.34112700    5.84069500    2.80320400
 O                  1.44277600    7.68172400    2.68667100
 C                  2.48855400    7.19268300    2.01809900
 O                  3.17631500    8.03330000    1.36910600
 O                  2.71585100    5.97528900    2.10706400
 C                 -1.23292800    7.76548100    1.81097800
 H                 -1.47391000    8.39695000    2.67611200
 H                 -0.49860800    8.31902400    1.21792400
 C                 -2.48948800    7.55528700    0.97054700
 H                 -3.27332200    7.10513200    1.59080300
 H                 -2.27394200    6.83525800    0.17301800
 C                 -2.99819400    8.85551500    0.35647900
 H                 -3.90434300    8.69446700   -0.23490400
 H                 -3.23141000    9.59368700    1.13169700
 H                 -2.24517100    9.29433200   -0.30576300
   
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    

