%chk=Al-ephx-ts2b-2_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p scrf=(solvent=1-Hexanol) m062x/gen pseudo=read nosymm

Al-ephx-ts2b-2_solv-hxnol

-1 1
 7                    1.532836   12.065396    0.080720
 8                    3.462561   10.137704    0.222122
 8                    0.707857    9.355955    0.598556
 8                    1.075862   11.263224    2.698632
17                    5.608854    8.588177   -1.062936
17                    6.550913   13.257775   -3.701800
17                   -1.603179    7.577510    0.957015
17                   -3.792121   10.636014   -2.980797
17                    1.809501   11.867048    5.520187
17                    1.148440   17.026505    3.896344
 6                    2.765122   12.883868   -0.096798
 1                    3.130583   13.126345    0.906460
 1                    2.493329   13.828015   -0.589207
 6                    3.853593   12.205854   -0.885009
 6                    4.146936   10.850055   -0.617245
 6                    5.212547   10.286936   -1.348043
 6                    5.952302   10.997486   -2.274642
 1                    6.763012   10.521297   -2.808586
 6                    5.621024   12.322712   -2.501591
 6                    4.579931   12.929326   -1.824401
 1                    4.337641   13.966339   -2.025004
 6                    1.078380   11.504431   -1.221660
 1                    1.865750   10.839590   -1.580602
 1                    0.968385   12.323371   -1.945145
 6                   -0.208739   10.729069   -1.119518
 6                   -0.277219    9.658587   -0.198718
 6                   -1.473477    8.917497   -0.184443
 6                   -2.541574    9.196595   -1.017206
 1                   -3.441768    8.599395   -0.972473
 6                   -2.427541   10.258748   -1.898070
 6                   -1.279834   11.027694   -1.954894
 1                   -1.215437   11.851783   -2.655289
 6                    0.460245   12.931993    0.637955
 1                   -0.431462   12.309907    0.742140
 1                    0.242308   13.733950   -0.080697
 6                    0.817975   13.494136    1.980541
 6                    1.102864   12.537690    2.975343
 6                    1.410424   13.031311    4.252842
 6                    1.425941   14.383441    4.547050
 1                    1.671379   14.724309    5.543315
 6                    1.133388   15.281506    3.533634
 6                    0.836484   14.856094    2.250399
 1                    0.616750   15.579274    1.473848
13                    2.026709   10.364715    1.362282
 6                    2.165558    7.989268    3.095468
 6                    1.443902    8.399661    4.374860
 6                    3.259730    6.945669    3.296800
 1                    1.427312    7.618403    2.372572
 1                    0.750905    9.214060    4.181116
 1                    2.142799    8.669281    5.163394
53                    0.219357    6.792051    5.203193
 1                    3.918498    7.279466    4.105634
 1                    2.800298    6.003314    3.613064
 8                    2.730726    9.169320    2.568701
 6                    3.946352   10.321826    3.431885
 8                    3.808975   11.272241    2.722245
 8                    4.425037    9.752337    4.333697
 6                    4.077147    6.733014    2.025279
 1                    3.409629    6.451638    1.200834
 1                    4.533289    7.681724    1.726783
 6                    5.155028    5.665306    2.196917
 1                    5.779761    5.924525    3.059280
 1                    4.683198    4.704823    2.435221
 6                    6.034253    5.517054    0.957055
 1                    6.561176    6.450975    0.747423
 1                    6.778633    4.725929    1.079058
 1                    5.427904    5.280203    0.078149
   
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    

