%chk=Al-catalyst-CHO_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p SCRF=(Solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

Al-catalyst-CHO_solv-hxnol

0 1
13                    1.746043   10.702180    1.810073
 7                    1.484490   12.064072    0.208077
 8                    3.470013   10.390929    1.340902
 8                    0.469979    9.598082    1.163751
 8                    1.406626   11.983579    3.034163
17                    5.697046    8.491600    0.825598
17                    6.702972   11.812877   -3.424445
17                   -1.944575    7.913235    1.625414
17                   -3.660719   10.199786   -3.052628
17                    2.123132   13.394431    5.552979
17                    0.725798   17.866554    2.702823
 6                    2.774742   12.790481   -0.050079
 1                    3.040613   13.296603    0.885535
 1                    2.596367   13.570430   -0.804812
 6                    3.893703   11.885267   -0.491876
 6                    4.190320   10.734537    0.280983
 6                    5.290619    9.951511   -0.127410
 6                    6.066429   10.262645   -1.239942
 1                    6.902324    9.633249   -1.523630
 6                    5.729963   11.396060   -1.978295
 6                    4.655045   12.204771   -1.621664
 1                    4.416260   13.083989   -2.213564
 6                    1.074263   11.320028   -1.031329
 1                    1.876961   10.603288   -1.242551
 1                    1.037302   12.029402   -1.871186
 6                   -0.241442   10.602591   -0.898042
 6                   -0.437087    9.735306    0.205909
 6                   -1.651834    9.016665    0.251578
 6                   -2.634250    9.140117   -0.727000
 1                   -3.556159    8.574319   -0.655289
 6                   -2.403794   10.015022   -1.787202
 6                   -1.225670   10.748648   -1.882265
 1                   -1.068641   11.421026   -2.721204
 6                    0.412423   13.052462    0.579674
 1                   -0.487225   12.464109    0.798777
 1                    0.189889   13.678103   -0.297020
 6                    0.779447   13.917099    1.755427
 6                    1.238311   13.294581    2.943672
 6                    1.525291   14.135820    4.041028
 6                    1.370328   15.517920    3.988553
 1                    1.601942   16.131120    4.852037
 6                    0.922117   16.086757    2.797334
 6                    0.632182   15.307017    1.682193
 1                    0.286560   15.775437    0.764714
 8                    1.945854    9.445199    3.303948
 6                    3.158951    9.144774    4.082359
 6                    2.542905    8.093871    3.241680
 6                    2.933403    9.181875    5.569649
 1                    4.035912    9.647012    3.678169
 6                    1.658106    7.018390    3.829843
 1                    3.005901    7.910836    2.274161
 6                    1.678552    8.396331    5.984692
 1                    2.873184   10.229089    5.891036
 1                    3.828393    8.747489    6.041573
 6                    1.685321    6.988020    5.371173
 1                    1.974763    6.049742    3.422282
 1                    0.642100    7.198789    3.455603
 1                    1.636409    8.333123    7.078795
 1                    0.785870    8.943842    5.657225
 1                    2.592709    6.462389    5.705746
 1                    0.831614    6.405298    5.737897
   
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

