%chk=cat2Al-cho-int1b_solv-hxnol.chk
%nprocshared=8
%mem=18GB
#p SCRF=(Solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

catAl-cho-int1b_solv-hxnol

-1 1
13                   -4.750276    7.672235   -0.578600
 7                   -6.226790    9.183480   -1.002332
 8                   -3.943591    8.901941    0.502118
 8                   -5.929970    6.710497    0.409006
 8                   -3.022966    6.647060   -0.383951
 8                   -4.702434    7.285533   -2.358894
 6                   -4.028758   10.198177    0.713458
 6                   -3.337158   10.797669    1.794262
 6                   -3.361907   12.168849    2.029763
 6                   -4.119928   12.972330    1.179809
 6                   -4.846494   12.434148    0.123887
 6                   -4.797867   11.055566   -0.114288
17                   -2.393019    9.751493    2.879562
 1                   -2.807030   12.591995    2.859456
17                   -4.171262   14.746792    1.471479
 1                   -5.440183   13.080974   -0.516355
17                   -7.205070    4.240976    1.574659
 6                   -5.078288    7.950304   -3.437056
 6                   -6.267031    8.724026   -3.448874
 6                   -6.668040    9.435446   -4.583768
 6                   -5.885479    9.376597   -5.731878
 6                   -4.699431    8.647878   -5.767687
 6                   -4.306948    7.952933   -4.624552
 6                   -7.105375    9.348271    0.195300
 1                   -7.577726   10.029749   -4.568808
17                   -6.398758   10.284020   -7.198137
 1                   -4.079671    8.625825   -6.656928
17                   -2.757208    7.076361   -4.672408
 6                   -7.210603    6.872676    0.709280
 6                   -7.887447    8.113704    0.549495
 6                   -9.257402    8.236538    0.809291
 6                   -9.970394    7.139139    1.274745
 6                   -9.345348    5.917618    1.502761
 6                   -7.984598    5.803757    1.225887
 6                   -5.525395   10.476574   -1.298729
 1                   -9.755554    9.191369    0.664998
17                  -11.731914    7.299155    1.601863
 1                   -9.895106    5.066206    1.887331
 6                   -7.066292    8.781219   -2.179735
 1                   -7.491427    7.799857   -1.938504
 1                   -7.899444    9.493020   -2.281843
 1                   -6.261903   11.202463   -1.676238
 1                   -6.455147    9.624005    1.031723
 1                   -7.791420   10.191377    0.020312
 1                   -4.826197   10.274527   -2.119171
 6                   -1.889353    7.455054   -0.536512
 8                   -0.895523    7.339702    0.121971
13                    0.585394    3.759094    0.005603
 7                    2.715270    4.146390    0.716338
 8                    0.083686    4.436699    1.656813
 8                    1.099179    4.860261   -1.394652
 8                   -1.077176    3.527134   -0.668045
 8                    1.070083    1.993093   -0.014984
 6                    0.642948    4.975321    2.715855
 6                   -0.099130    5.773410    3.624717
 6                    0.474243    6.399677    4.728341
 6                    1.834912    6.218048    4.959166
 6                    2.610920    5.418917    4.127994
 6                    2.018128    4.789897    3.028292
17                   -1.856204    5.984680    3.374275
 1                   -0.132294    7.012848    5.385151
17                    2.601002    7.037990    6.372372
 1                    3.668203    5.275919    4.335605
17                    0.875584    5.536581   -4.290006
 6                    2.123791    1.258830    0.239060
 6                    3.442471    1.792517    0.271436
 6                    4.547881    0.987021    0.564773
 6                    4.361688   -0.367909    0.813568
 6                    3.094434   -0.945448    0.791522
 6                    2.002386   -0.128814    0.510793
 6                    3.093495    5.572347    0.483607
 1                    5.545700    1.416711    0.595067
17                    5.791035   -1.405717    1.187813
 1                    2.951980   -2.001075    0.994197
17                    0.373517   -0.861323    0.503615
 6                    2.115039    5.561546   -1.822000
 6                    3.183056    5.946746   -0.968872
 6                    4.255190    6.705508   -1.446086
 6                    4.268196    7.112298   -2.777142
 6                    3.247265    6.762861   -3.658836
 6                    2.198879    5.989775   -3.170610
 6                    2.821821    3.850751    2.174022
 1                    5.064455    6.991925   -0.779333
17                    5.629122    8.130154   -3.376506
 1                    3.256249    7.089680   -4.691835
 6                    3.633956    3.249651   -0.047570
 1                    3.440891    3.431447   -1.110990
 1                    4.678149    3.542510    0.151979
 1                    3.882030    3.881200    2.476611
 1                    2.332478    6.185809    0.981684
 1                    4.055886    5.777643    0.981884
 1                    2.470466    2.822418    2.315744
 6                   -2.612159    5.169952   -0.026266
 6                   -1.805610    4.595604   -1.206965
 1                   -1.957766    5.316920    0.827061
 6                   -3.835021    4.364967    0.342801
 1                   -1.135292    5.380639   -1.594891
 6                   -2.694119    4.136773   -2.366482
 1                   -2.042048    3.666496   -3.112491
 1                   -3.148454    5.022545   -2.827360
 6                   -3.793747    3.183713   -1.896483
 1                   -3.408900    3.489890    0.853634
 6                   -4.672604    3.884397   -0.852772
 1                   -4.441278    4.899921    1.077729
 1                   -3.330228    2.290662   -1.455688
 1                   -4.406337    2.853514   -2.747988
 1                   -5.461257    3.216673   -0.486864
 1                   -5.183794    4.736567   -1.322559
 8                   -2.160855    8.293649   -1.538401
 6                   -1.235641    9.317476   -2.091622
 6                    0.144095    8.737444   -2.441870
 6                   -1.182587   10.583018   -1.238381
 1                   -1.772159    9.522607   -3.018461
 6                    1.232697    8.857000   -1.386570
 1                    0.046865    7.729644   -2.843836
53                    0.808440    9.855892   -4.303090
 6                   -0.163281   10.530787   -0.093458
 1                   -2.189183   10.806839   -0.874674
 1                   -0.905135   11.395050   -1.926073
 6                    1.231550   10.197141   -0.641804
 1                    2.206515    8.656995   -1.839287
 1                    1.039538    8.050002   -0.672315
 1                   -0.153819   11.501948    0.418937
 1                   -0.465269    9.782458    0.645996
 1                    1.559990   10.996598   -1.323075
 1                    1.964332   10.151062    0.174055

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    

