%chk=cat2Al-cho-ts1b_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p SCRF=(Solvent=1-Hexanol) b97d3/gen pseudo=read nosymm 

cat2Al-cho-ts1b_solv-hxnol

-1 1
13                   -5.506857    8.128461   -2.901403
 7                   -7.362324    9.299618   -2.799001
 8                   -4.726989    9.435470   -1.884734
 8                   -6.395814    6.794238   -2.019388
 8                   -4.026900    7.004571   -3.069891
 8                   -5.636817    8.278252   -4.722465
 6                   -5.056166   10.616987   -1.413093
 6                   -4.265586   11.265466   -0.430210
 6                   -4.596259   12.501145    0.119300
 6                   -5.757387   13.130701   -0.320367
 6                   -6.568000   12.555862   -1.291870
 6                   -6.214764   11.320304   -1.844843
 1                   -3.961005   12.952612    0.872897
 1                   -7.465503   13.068222   -1.628105
 6                   -6.443500    8.840203   -5.592250
 6                   -7.779578    9.197747   -5.268461
 6                   -8.613515    9.815539   -6.206512
 6                   -8.132742   10.066768   -7.487092
 6                   -6.832342    9.731153   -7.858464
 6                   -6.010612    9.129399   -6.909594
 6                   -8.017342    9.082549   -1.471447
 1                   -9.629816   10.093328   -5.939671
 1                   -6.459975    9.936703   -8.855713
 6                   -7.603484    6.602972   -1.539481
 6                   -8.498832    7.672552   -1.267906
 6                   -9.790765    7.435376   -0.786066
 6                  -10.202939    6.129766   -0.544970
 6                   -9.362423    5.044774   -0.782982
 6                   -8.085401    5.296158   -1.276802
 6                   -7.039627   10.749698   -2.965265
 1                  -10.465320    8.265976   -0.595560
 1                   -9.688762    4.027530   -0.598167
 6                   -8.290381    8.867765   -3.893023
 1                   -8.421223    7.784765   -3.785093
 1                   -9.274916    9.335179   -3.732696
 1                   -7.978598   11.317190   -3.065073
 1                   -7.275028    9.343296   -0.708222
 1                   -8.857914    9.786947   -1.366878
 1                   -6.500466   10.846723   -3.914856
 6                   -2.848157    7.198330   -3.539828
 8                   -2.037508    6.302421   -3.805151
13                    0.469647    3.561815   -0.576953
 7                    1.977147    4.165970    0.916253
 8                   -0.664608    4.746187    0.228152
 8                    1.657072    4.137940   -1.843013
 8                   -0.783811    3.063784   -1.905768
 8                    0.596522    1.868747    0.069328
 6                   -0.619879    5.610776    1.226685
 6                   -1.554626    6.669903    1.308685
 6                   -1.520311    7.626936    2.319752
 6                   -0.525040    7.522534    3.288828
 6                    0.410608    6.493707    3.268270
 6                    0.357155    5.534500    2.250688
 1                   -2.244999    8.432918    2.334566
 1                    1.173380    6.433013    4.039817
 6                    1.267010    1.261105    1.025066
 6                    2.454408    1.799380    1.589671
 6                    3.129225    1.139586    2.622959
 6                    2.643481   -0.075289    3.092781
 6                    1.488687   -0.650981    2.567833
 6                    0.819675    0.023587    1.550193
 6                    2.629314    5.443014    0.486285
 1                    4.029548    1.571561    3.051876
 1                    1.109124   -1.595349    2.941648
 6                    2.858749    4.670635   -1.889535
 6                    3.444116    5.313910   -0.770177
 6                    4.729111    5.861435   -0.842807
 6                    5.436249    5.793742   -2.038843
 6                    4.900218    5.184167   -3.171255
 6                    3.626069    4.632457   -3.077188
 6                    1.317455    4.377434    2.243703
 1                    5.169343    6.344887    0.025143
 1                    5.453799    5.136986   -4.102147
 6                    3.004842    3.085004    1.033652
 1                    3.407506    2.921820    0.026994
 1                    3.834072    3.442537    1.664690
 1                    2.094597    4.526592    3.010353
 1                    1.822109    6.169322    0.335620
 1                    3.259626    5.819721    1.307145
 1                    0.792860    3.446202    2.487175
 6                   -1.994786    4.417660   -2.444057
 6                   -0.896162    3.765255   -3.166277
 6                   -3.385018    3.901036   -2.471710
 1                   -0.026346    4.387544   -3.378161
 6                   -1.261638    2.852091   -4.321047
 1                   -0.426432    2.160389   -4.491113
 1                   -1.352240    3.487038   -5.215166
 6                   -2.578466    2.100452   -4.075716
 1                   -3.517549    3.299291   -1.559889
 6                   -3.706721    3.085162   -3.732630
 1                   -4.056978    4.759559   -2.361529
 1                   -2.437211    1.393118   -3.247316
 1                   -4.658690    2.559144   -3.590892
 1                   -3.849350    3.784749   -4.568612
 8                   -2.570897    8.517114   -3.742023
 6                   -1.215529    9.065530   -3.784375
 6                   -0.474252    8.668062   -5.076050
 6                   -0.413592    8.835557   -2.490342
 1                   -1.460558   10.126921   -3.842447
 6                    0.479184    7.486572   -4.989382
 6                    0.494022    7.596585   -2.465747
 1                   -1.123163    8.831549   -1.657218
 1                    0.216601    9.728016   -2.365581
 6                    1.355343    7.512815   -3.732567
 1                    1.087472    7.424153   -5.898405
 1                   -0.163802    6.598479   -4.956525
 1                   -0.107727    6.689479   -2.372925
 1                    2.034173    8.377411   -3.776960
 1                    1.981676    6.616421   -3.710238
53                    0.710946   10.507724   -5.742000
 1                   -1.185190    8.588942   -5.899000
 1                    1.138542    7.649092   -1.576679
 1                   -2.841467    1.513515   -4.966199
 1                   -1.739791    5.176150   -1.720065
17                   -6.215313   14.721717    0.389696
17                   -2.764627   10.478195    0.136026
17                   -7.012340    3.905475   -1.602024
17                   -4.335706    8.711529   -7.370897
17                   -0.444422    8.756927    4.596754
17                    7.088021    6.502511   -2.129149
17                    3.518638   -0.924688    4.418910
17                   -0.671355   -0.696485    0.885415
17                    2.915464    3.859651   -4.525429
17                  -11.865670    5.827628    0.081076
17                   -9.209494   10.857193   -8.697325
17                   -2.825460    6.787178    0.065706

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    

