%chk=Al-ephx-ts3b-1_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p scrf=(solvent=1-Hexanol) m062x/gen pseudo=read nosymm

Al-ephx-ts3b-1_solv-hxnol

-1 1
 7                    1.494503   11.276987   -0.306475
 8                    4.070077   10.149776   -0.445306
 8                    1.465535    8.545970   -0.549249
 8                    2.462631   10.407037    2.028070
17                    6.600935    9.939392   -1.903121
17                    5.724479   15.185849   -3.023286
17                   -0.032907    6.078275   -1.068789
17                   -3.023522    9.293099   -4.280870
17                    2.510040    9.834494    4.902726
17                   -2.313954   12.350500    4.874833
 6                    2.352503   12.467806   -0.094056
 1                    2.592191   12.496236    0.971229
 1                    1.774548   13.368854   -0.341099
 6                    3.624283   12.459590   -0.907419
 6                    4.410600   11.289254   -0.993512
 6                    5.600748   11.382886   -1.738326
 6                    6.016839   12.549935   -2.352407
 1                    6.941504   12.573804   -2.911870
 6                    5.215515   13.671721   -2.237679
 6                    4.026621   13.635282   -1.534593
 1                    3.412897   14.525775   -1.469455
 6                    1.200731   11.110923   -1.751145
 1                    2.154415   10.929512   -2.254864
 1                    0.786961   12.047557   -2.150452
 6                    0.259141    9.971028   -2.034625
 6                    0.507529    8.726770   -1.419775
 6                   -0.347335    7.666648   -1.769355
 6                   -1.408777    7.814118   -2.644131
 1                   -2.048009    6.973848   -2.877795
 6                   -1.633098    9.063891   -3.195675
 6                   -0.812311   10.138667   -2.905054
 1                   -1.006568   11.104940   -3.355124
 6                    0.224153   11.440576    0.434260
 1                   -0.428813   10.614026    0.142379
 1                   -0.266986   12.366125    0.096434
 6                    0.306655   11.429813    1.944334
 6                    1.375617   10.824301    2.630959
 6                    1.229197   10.670893    4.022569
 6                    0.122767   11.116241    4.720285
 1                    0.047927   10.965834    5.788346
 6                   -0.884180   11.746392    4.005990
 6                   -0.806343   11.903043    2.637209
 1                   -1.624413   12.371692    2.101784
13                    2.625080    9.545041    0.437516
 6                    0.618169    7.203254    3.290627
 6                    1.424863    6.031138    3.840331
 6                   -0.622661    6.831174    2.493763
 1                    0.368065    7.879519    4.107550
 1                    2.145977    6.199326    4.621801
 1                    1.215437    5.018881    3.540321
53                   -0.264942    5.515113    5.915675
 1                   -0.353272    6.080648    1.743174
 1                   -1.343469    6.383989    3.181624
 8                    1.478189    7.968840    2.421079
 6                    2.583737    7.327344    2.025752
 8                    3.312040    7.952776    1.207667
 8                    2.780617    6.198393    2.503939
 6                   -1.209699    8.063247    1.804693
 1                   -1.353306    8.862267    2.546506
 1                   -0.477906    8.438467    1.081195
 6                   -2.527823    7.800965    1.082950
 1                   -3.278194    7.456967    1.802583
 1                   -2.388056    6.989661    0.360358
 6                   -3.028814    9.052170    0.363501
 1                   -3.981440    8.880976   -0.143251
 1                   -3.164435    9.874894    1.072848
 1                   -2.308584    9.374327   -0.395849
   
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    

