%chk=Al-ephx-TS_int2b-int2a_solv-hxnol.chk
%nprocshared=12
%mem=20GB
#p scrf=(solvent=1-Hexanol) b3lyp/gen pseudo=read nosymm

Al-ephx-int2b-2_solv-hxnol

-1 1
 7                    1.645655   12.382608   -0.055462
 8                    3.649313   10.548714    0.213368
 8                    1.077104    9.581328    0.677962
 8                    1.037842   11.651988    2.578588
17                    6.006192    9.039659   -0.838486
17                    6.803886   13.600070   -3.762724
17                   -1.003327    7.485613    1.050596
17                   -3.508936   10.124443   -3.038427
17                    1.139193   12.359336    5.529342
17                    0.511980   17.457353    3.629572
 6                    2.837394   13.247683   -0.329106
 1                    3.150180   13.654031    0.639130
 1                    2.518940   14.102224   -0.942023
 6                    3.998086   12.562608   -1.008987
 6                    4.351486   11.240083   -0.632532
 6                    5.496929   10.699719   -1.264787
 6                    6.246550   11.395141   -2.198590
 1                    7.114565   10.937573   -2.651755
 6                    5.851776   12.681713   -2.536857
 6                    4.738630   13.266558   -1.958468
 1                    4.447869   14.271438   -2.240925
 6                    1.209665   11.675211   -1.304185
 1                    2.064580   11.098481   -1.655028
 1                    0.978627   12.425039   -2.072375
 6                    0.025331   10.753996   -1.127098
 6                    0.077932    9.720619   -0.152688
 6                   -1.012583    8.822432   -0.135685
 6                   -2.094619    8.925339   -0.995039
 1                   -2.907472    8.215383   -0.937048
 6                   -2.106960    9.961333   -1.916726
 6                   -1.065161   10.869844   -1.990428
 1                   -1.092243   11.663490   -2.727301
 6                    0.522626   13.250630    0.418401
 1                   -0.361337   12.610528    0.453461
 1                    0.341801   14.034608   -0.329505
 6                    0.728276   13.851572    1.779177
 6                    0.925939   12.929092    2.836760
 6                    0.948397   13.464740    4.140945
 6                    0.825264   14.824348    4.390900
 1                    0.861341   15.195965    5.405193
 6                    0.663143   15.687447    3.316818
 6                    0.608849   15.219070    2.013261
 1                    0.454891   15.908644    1.191831
13                    2.222989   10.807033    1.395469
 6                    2.352159    7.563516    3.847118
 6                    2.056327    7.820871    5.323816
 6                    3.523917    6.618470    3.574351
 1                    1.449711    7.178475    3.369001
 1                    1.328842    8.618769    5.437549
 1                    2.944639    8.016821    5.911113
53                    1.088808    6.076689    6.298505
 1                    4.434283    7.069767    3.978064
 1                    3.346470    5.691527    4.130513
 8                    2.527847    8.836170    3.182216
 6                    3.529323    9.725030    3.576147
 8                    3.501197   10.731615    2.773578
 8                    4.261098    9.516147    4.516332
 6                    3.697770    6.298073    2.085348
 1                    2.772915    5.848279    1.701309
 1                    3.839294    7.226416    1.523799
 6                    4.873745    5.355324    1.808160
 1                    5.799261    5.822982    2.164947
 1                    4.751147    4.434621    2.393654
 6                    5.020989    5.001539    0.325093
 1                    5.161814    5.901524   -0.280188
 1                    5.877705    4.342474    0.152340
 1                    4.127100    4.490885   -0.048055
   
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    

