%chk=Al-ephx-ts2b-2_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p scrf=(solvent=1-Hexanol) wb97xd/gen pseudo=read nosymm

Al-ephx-ts2b-2_solv-hxnol

-1 1
 7                    1.558841   12.101331    0.070505
 8                    3.502223   10.178808    0.207773
 8                    0.787703    9.373648    0.615835
 8                    1.100936   11.291034    2.704799
17                    5.677919    8.653337   -1.074059
17                    6.614764   13.354930   -3.655209
17                   -1.488890    7.542910    0.999343
17                   -3.771311   10.562723   -2.920174
17                    1.627608   11.926094    5.586375
17                    0.960990   17.058837    3.893951
 6                    2.775140   12.931629   -0.123078
 1                    3.125942   13.214972    0.874027
 1                    2.492848   13.857705   -0.644282
 6                    3.884282   12.256529   -0.883570
 6                    4.187947   10.902196   -0.616983
 6                    5.267808   10.354983   -1.339429
 6                    6.013165   11.078656   -2.249487
 1                    6.835679   10.613454   -2.775013
 6                    5.674801   12.401292   -2.472694
 6                    4.617826   12.990617   -1.807658
 1                    4.365563   14.026186   -2.004524
 6                    1.098623   11.524434   -1.220270
 1                    1.896906   10.883748   -1.596029
 1                    0.955623   12.337635   -1.945343
 6                   -0.165671   10.716761   -1.100790
 6                   -0.205626    9.648565   -0.175083
 6                   -1.387193    8.884385   -0.149108
 6                   -2.467791    9.142724   -0.971178
 1                   -3.357377    8.530711   -0.913049
 6                   -2.383163   10.203620   -1.855229
 6                   -1.250353   10.991449   -1.924592
 1                   -1.207179   11.816731   -2.625763
 6                    0.480030   12.955614    0.624666
 1                   -0.412042   12.330957    0.703929
 1                    0.263138   13.763542   -0.088665
 6                    0.798646   13.511691    1.977577
 6                    1.068929   12.562088    2.984065
 6                    1.286585   13.066736    4.276289
 6                    1.254514   14.419108    4.564867
 1                    1.435531   14.766484    5.572668
 6                    0.997331   15.309483    3.537758
 6                    0.770788   14.872291    2.245615
 1                    0.563853   15.585473    1.456230
13                    2.089547   10.405774    1.383317
 6                    2.221756    8.016989    3.117510
 6                    1.516568    8.432672    4.404947
 6                    3.302850    6.958934    3.300035
 1                    1.472240    7.659639    2.400958
 1                    0.845063    9.265699    4.217295
 1                    2.223755    8.683459    5.192378
53                    0.243626    6.864466    5.246260
 1                    4.028562    7.325459    4.034060
 1                    2.847024    6.053390    3.715293
 8                    2.789650    9.193094    2.584605
 6                    4.030060   10.351930    3.388207
 8                    3.840983   11.297303    2.677702
 8                    4.572430    9.813402    4.273937
 6                    4.013439    6.633113    1.990426
 1                    3.279657    6.268854    1.259477
 1                    4.428593    7.552395    1.566999
 6                    5.116899    5.592520    2.164036
 1                    5.834465    5.953435    2.911062
 1                    4.686674    4.669784    2.574117
 6                    5.852357    5.282204    0.862999
 1                    6.338065    6.179601    0.470126
 1                    6.620558    4.515727    1.004910
 1                    5.156235    4.924770    0.097578
   
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    

