%chk=Al-catlyst-ephx_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p scrf=(solvent=1-Hexanol) wb97xd/gen pseudo=read nosymm

Al-catlyst-ephx_solv-hxnol

0 1
13           0        2.607359   10.935565    1.945743
 7           0        1.823276   11.999099    0.282267
 8           0        4.256579   11.024907    1.258763
 8           0        1.581095    9.505141    1.569979
 8           0        1.948402   12.158829    3.082866
17           0        6.814890    9.725720    0.578468
17           0        6.547052   12.915747   -3.821467
17           0       -0.184197    7.275209    2.360283
17           0       -2.663711    8.380180   -2.352097
17           0        2.284813   13.874847    5.449567
17           0       -0.479661   17.481614    2.452216
 6           0        2.817617   13.022466   -0.146106
 1           0        3.015057   13.661309    0.719493
 1           0        2.364063   13.654941   -0.919459
 6           0        4.104149   12.433989   -0.653625
 6           0        4.759215   11.463660    0.125016
 6           0        5.973142   10.961775   -0.362626
 6           0        6.530469   11.394164   -1.551985
 1           0        7.469228   10.983612   -1.897474
 6           0        5.854301   12.351768   -2.288005
 6           0        4.647920   12.869232   -1.855832
 1           0        4.133802   13.613511   -2.452205
 6           0        1.574591   11.042735   -0.829906
 1           0        2.527133   10.555876   -1.055179
 1           0        1.280441   11.605886   -1.724558
 6           0        0.538940    9.998726   -0.517723
 6           0        0.647477    9.258949    0.673719
 6           0       -0.291176    8.240026    0.878826
 6           0       -1.297274    7.955738   -0.025667
 1           0       -2.004378    7.161999    0.171902
 6           0       -1.376736    8.715856   -1.178870
 6           0       -0.473725    9.731423   -1.430573
 1           0       -0.552706   10.308521   -2.344062
 6           0        0.550332   12.665862    0.667648
 1           0       -0.134607   11.882294    1.003378
 1           0        0.106219   13.125071   -0.224548
 6           0        0.709879   13.696328    1.750761
 6           0        1.386335   13.340713    2.930223
 6           0        1.449674   14.298106    3.950040
 6           0        0.886788   15.554751    3.824638
 1           0        0.958040   16.271081    4.631384
 6           0        0.240722   15.871235    2.642183
 6           0        0.149037   14.959532    1.607276
 1           0       -0.365782   15.229475    0.693041
 8           0        3.354747    9.989280    3.489281
 6           0        3.011556    9.960132    4.886435
 6           0        2.921758    8.734218    4.085912
 1           0        3.872166   10.123140    5.525598
 1           0        2.116240   10.521698    5.126949
 1           0        1.936253    8.449736    3.729955
 6           0        3.979310    7.675033    4.034158
 1           0        4.902138    8.055032    4.484735
 1           0        3.645010    6.821174    4.634108
 6           0        4.234956    7.249970    2.586196
 1           0        3.299345    6.884034    2.146906
 1           0        4.526943    8.135593    2.011313
 6           0        5.322131    6.188211    2.453996
 1           0        5.035668    5.294568    3.021506
 1           0        6.245861    6.563044    2.910290
 6           0        5.589850    5.813579    0.999145
 1           0        6.372910    5.055575    0.919752
 1           0        4.687592    5.414100    0.526091
 1           0        5.907944    6.689908    0.427278

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

