%chk=Cat.chk
%nprocshared=4
%mem=6GB
#p opt freq=noraman b97d3/gen pseudo=read nosymm SCRF=(smd,Solvent=1-Hexanol)

Cat

0 1
 Al                 1.93545200   10.84207000    1.31562400
 N                  1.49160600   12.20496100   -0.05816100
 O                  3.66941000   10.63885000    1.03397400
 O                  0.89275300    9.50888200    0.80816600
 O                  1.47213900   11.69102400    2.79630800
 Cl                 5.86851300    8.78315900    0.39947600
 Cl                 6.34986500   11.84070100   -4.07945700
 Cl                -1.23318600    7.59466900    1.52158800
 Cl                -4.01955300   10.15664700   -2.38912100
 Cl                 2.22551300   12.68758200    5.46602600
 Cl                 1.13553000   17.55764200    3.29256200
 C                  2.74678000   12.92466700   -0.44525600
 H                  3.08605000   13.47083100    0.43971300
 H                  2.50029100   13.65664700   -1.21893600
 C                  3.84698200   12.01042500   -0.92178700
 C                  4.26612900   10.93016700   -0.12336900
 C                  5.33590200   10.15821300   -0.58198400
 C                  5.98566100   10.41910400   -1.77479500
 H                  6.80887900    9.79766800   -2.10107300
 C                  5.54033300   11.48583100   -2.53354400
 C                  4.48216800   12.27737400   -2.12863200
 H                  4.14899200   13.10718900   -2.73964400
 C                  0.90009700   11.51780100   -1.24992200
 H                  1.68697400   10.89361300   -1.68325500
 H                  0.62987300   12.27795400   -1.98703300
 C                 -0.29520700   10.65718700   -0.92632000
 C                 -0.20693800    9.66648000    0.06921000
 C                 -1.31726400    8.84269600    0.26770700
 C                 -2.48078800    8.96925500   -0.46959500
 H                 -3.32288700    8.31502900   -0.28676900
 C                 -2.53150600    9.96122200   -1.43126400
 C                 -1.46271100   10.80580700   -1.66540000
 H                 -1.52580700   11.57539700   -2.42527900
 C                  0.50236900   13.16590000    0.52432900
 H                 -0.41711500   12.60355400    0.71202300
 H                  0.27901600   13.92809800   -0.22614300
 C                  0.96059200   13.81226900    1.80713800
 C                  1.37845300   13.01862900    2.89181000
 C                  1.69744300   13.66647400    4.08734800
 C                  1.62356700   15.03987700    4.23404200
 H                  1.87863800   15.50827800    5.17529900
 C                  1.22508700   15.78553900    3.14014200
 C                  0.89804600   15.19490800    1.93431800
 H                  0.58638700   15.80117700    1.09253800
   
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        
****

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

