%chk=CAT-solv.chk
%nprocshared=4
%mem=6GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

Dimer-solv

0 1
 O                 -5.45231100    1.45546600    1.89940600
 C                 -6.16180300    0.30105300    2.03730000
 C                 -7.57259900    0.36279600    2.01839000
 C                 -8.29491000   -0.82658400    2.14852100
 C                 -7.67414500   -2.07944000    2.29162100
 C                 -6.27747500   -2.11412000    2.31292900
 C                 -5.51196200   -0.94386200    2.19892200
 H                 -1.36993000   -1.32795400    1.20167900
 H                 -9.38416300   -0.77551100    2.12709600
 H                 -5.76373900   -3.06865100    2.43218900
 H                 -4.69720200   -1.17127600   -0.18895100
 Al                -3.95736300    1.49349800    0.94325700
 H                 -1.70466000   -0.15794300    2.49846100
 O                 -2.54540300    2.40098700    1.57107200
 N                 -3.28433700   -0.38758000    1.14149500
 O                 -4.10285100    1.56095400   -0.83727600
 C                 -1.42280000    2.09070400    0.84392300
 C                 -1.04370000    0.73992200    0.67390000
 C                  0.03440900    0.42558000   -0.16054900
 C                  0.75054800    1.42176200   -0.82889600
 C                  0.38105700    2.75849800   -0.60962600
 C                 -0.69008000    3.11749900    0.21529200
 C                 -1.79179900   -0.33894100    1.42049900
 H                  0.29477300   -0.62055800   -0.31524200
 H                  0.93077700    3.55018700   -1.11999400
 C                 -3.27791900    0.83330600   -1.63901100
 C                 -2.65884900    1.45561600   -2.74249200
 C                 -1.78752200    0.69989500   -3.53413900
 C                 -1.50387900   -0.64946900   -3.27374400
 C                 -2.11809200   -1.23995700   -2.16440700
 C                 -2.99498300   -0.51923100   -1.34672500
 H                 -1.29734800    1.19038800   -4.37588100
 H                 -1.89820800   -2.27899700   -1.91540100
 C                 -3.60210500   -1.14982100   -0.12467400
 H                 -3.24877800   -2.18294800    0.00030500
 C                 -4.01124500   -0.99897500    2.31892900
 H                 -3.66987600   -2.03598700    2.44212000
 H                 -3.68403700   -0.42586500    3.19685800
 C                 -8.24917400    1.69682200    1.84209100
 H                 -7.94385900    2.39871800    2.62816800
 H                 -7.96130300    2.15591900    0.88722900
 H                 -9.33903500    1.59104700    1.86607100
 C                 -8.49843900   -3.33973700    2.41808800
 H                 -9.15778700   -3.29902300    3.29581300
 H                 -9.13935300   -3.48782600    1.53820100
 H                 -7.85989500   -4.22451000    2.51995100
 C                 -0.57424100   -1.43794600   -4.16672300
 H                 -1.11849600   -1.90224200   -5.00209400
 H                  0.20197800   -0.79565400   -4.60007000
 H                 -0.07556300   -2.24308000   -3.61328700
 C                  1.84593100    1.07088900   -1.80727300
 H                  1.45800900    1.07015500   -2.83609800
 H                  2.67138300    1.79217200   -1.76563700
 H                  2.25468200    0.07292500   -1.61057700
 C                 -1.10511900    4.55216800    0.41321500
 H                 -1.09310500    4.82302800    1.47637800
 H                 -0.44088000    5.23156700   -0.13183100
 H                 -2.13384400    4.71531500    0.06513600
 C                 -2.90493200    2.91826100   -2.99740700
 H                 -2.39629600    3.25004800   -3.90908000
 H                 -3.97721500    3.12952600   -3.09021300
 H                 -2.53595300    3.51769500   -2.15503600

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        
****

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        



