%chk=IC1-Scan.chk
%nprocshared=8
%mem=60GB
#p opt=modredundant b97d3/gen pseudo=read nosymm

Scan

-1 1
 Al                -5.67578800    2.92383500    4.56441000
 O                 -4.05834000    2.52399300    3.65158900
 O                 -5.24622500    4.26188900    5.75301200
 N                 -6.08800600    4.36376000    2.98950400
 O                 -7.46883100    2.75335600    4.83754900
 O                 -5.44682000    0.39820600    2.89674800
 C                 -6.21581400    5.14989000    6.00705400
 C                 -6.85560900    5.85380900    4.94630600
 C                 -7.94481400    6.69991400    5.18235000
 C                 -8.39624500    6.87776400    6.48776700
 C                 -7.76948400    6.26550700    7.57164900
 C                 -6.68555700    5.42456800    7.31074300
 C                 -6.26254600    5.74894700    3.56401200
 H                 -8.44980200    7.18964200    4.35255900
 H                 -8.12244800    6.41240600    8.58847900
 C                 -8.51903800    3.43051600    4.41409500
 C                 -9.66382300    3.61774700    5.22593700
 C                -10.76208700    4.37898600    4.82786100
 C                -10.73470500    4.96029800    3.55994600
 C                 -9.64616400    4.79902500    2.70511500
 C                 -8.55183900    4.03651700    3.12943600
 H                -11.60351800    4.52682800    5.49874500
 H                 -9.63878700    5.27312700    1.72442600
 C                 -7.32862200    3.90124500    2.27279300
 C                 -3.26152800    3.64715500    3.51766800
 C                 -2.13371000    3.87956400    4.31601900
 C                 -1.35960300    5.03417200    4.17448700
 C                 -1.76001400    5.97706400    3.22968200
 C                 -2.90926500    5.81425200    2.45846000
 C                 -3.66657700    4.64713700    2.61619500
 H                 -0.47573100    5.18373500    4.78749700
 H                 -3.21824000    6.58065100    1.75051000
 C                 -4.99739100    4.44815100    1.95275800
 C                 -6.00867800   -0.79611700    2.94372200
 C                 -7.41453500   -0.94646400    3.13204200
 C                 -8.05488000   -2.16911000    3.32907400
 C                 -7.28617500   -3.32739600    3.25120900
 C                 -5.94186000   -3.26926600    2.90260700
 C                 -5.30807100   -2.02979500    2.72635900
 H                 -2.08517700   -2.03304100    0.20219600
 H                 -9.12496100   -2.20554200    3.51390700
 H                 -5.37882300   -4.18931100    2.74935800
 H                 -5.46579900   -0.80399200    0.56447400
 Al                -3.65162400    0.86838800    2.46818600
 H                 -1.55005500   -1.42752700    1.79395000
 O                 -1.93143800    1.47700200    2.06105800
 N                 -3.51531200   -0.94153600    1.33172000
 O                 -4.28814500    1.74540100    0.86398300
 H                 -7.14705900    2.85479000    1.98643500
 C                 -1.28558400    1.24400100    0.94079300
 C                 -1.39320600    0.00388800    0.23511200
 C                 -0.73188300   -0.19752700   -0.98305300
 C                  0.07672800    0.80863700   -1.50507500
 C                  0.26378200    2.01690400   -0.83568600
 C                 -0.41116600    2.20608300    0.36935800
 C                 -2.09964800   -1.16451800    0.88293200
 H                 -0.84932200   -1.13703700   -1.52048700
 H                  0.90056400    2.79852600   -1.24092400
 C                 -4.04245400    1.43700900   -0.39337300
 C                 -3.65346500    2.38471800   -1.37712200
 C                 -3.39659800    2.05616300   -2.70942900
 C                 -3.53733000    0.72589200   -3.09955400
 C                 -3.89635900   -0.26292400   -2.18615500
 C                 -4.13688200    0.09050900   -0.85650100
 H                 -3.07785800    2.82042000   -3.41300900
 H                 -3.96373000   -1.30403800   -2.49951300
 C                 -4.45865100   -0.95791900    0.16271300
 H                 -4.42629000   -1.96245800   -0.29317100
 H                 -5.25062400    6.17040300    3.60923900
 H                 -6.84729300    6.34840000    2.84861800
 H                 -7.44383400    4.49265800    1.34969100
 C                 -3.87644200   -2.07229100    2.24150900
 H                 -3.71762300   -3.01869000    1.69376900
 H                 -3.17164000   -2.04571300    3.07579800
 H                 -4.99532500    3.51006700    1.38852500
 H                 -5.22854000    5.27721000    1.26691400
 O                 -3.00528700   -0.04021700    4.01272600
 C                 -1.91922400   -0.41316900    4.61201800
 O                 -1.78642500   -0.63275200    5.81627400
 O                 -0.85961300   -0.61764800    3.72995100
 C                  0.42067700   -0.95589200    4.33794900
 C                  1.19831300   -1.57823000    3.17038200
 H                  0.64286800   -2.41719200    2.73962400
 C                  1.09716400    0.30035000    4.89764200
 H                  0.43646600    0.73002400    5.65885300
 H                  2.02340400   -0.01242100    5.40482600
 O                 -5.55659200    1.39394300    5.74140700
 C                 -4.60578700    0.50220900    6.43538300
 C                 -5.40812600    1.46000100    7.22331500
 C                  1.41368100    1.31632200    3.79072700
 H                  0.47340900    1.67254700    3.34988200
 H                  1.91605500    2.19506300    4.22398000
 C                  1.64001300   -0.57380700    2.11680800
 H                  0.71638000   -0.27532400    1.59661300
 H                  2.28079500   -1.05725300    1.36648000
 C                  2.29513600    0.68654300    2.69858400
 H                  2.46528000    1.40586300    1.88371200
 H                  0.23755800   -1.68811400    5.13239600
 H                  3.28125000    0.42513500    3.11768100
 Cl                 0.90351400    0.54764900   -3.09690000
 Cl                -3.21055500    0.27019800   -4.82196100
 Cl                -3.39178700    4.10466800   -0.89911000
 Cl                -0.76142900    7.46739700    3.01570700
 Cl                -8.07308200   -4.93649500    3.52723400
 Cl                -5.88149000    4.64373000    8.72436200
 Cl                -9.69530500    2.90642800    6.87653300
 Cl               -12.14149900    5.96816600    3.02721900
 Cl                -9.84676900    7.91785800    6.78753300
 Cl                -1.68228800    2.71747100    5.59264300
 Cl                -8.47566700    0.49916600    3.05119200
 Cl                -0.15731600    3.76104600    1.23385000
 I                  2.99685000   -2.68584700    4.02832400
 H                 -4.93187800    2.39423300    7.51565200
 H                 -3.56745700    0.72990000    6.22336600
 C                 -6.64541300    1.04305800    7.98641700
 H                 -7.50364900    1.51181500    7.48859400
 H                 -6.59038800    1.48398300    8.99304600
 C                 -5.00777700   -0.94825300    6.37079000
 H                 -4.76909300   -1.33025600    5.37194800
 H                 -4.35015400   -1.48034800    7.07776300
 C                 -6.82740300   -0.48627700    8.06263900
 C                 -6.48627100   -1.16797400    6.72817200
 H                 -6.16906600   -0.89565200    8.84901800
 H                 -7.86145000   -0.71367400    8.36377700
 H                 -7.12036200   -0.75702200    5.93005000
 H                 -6.69319000   -2.24748300    6.77979100
 
 B 79 88 S 6 -0.2836

C,H,O,N 0
6-31G*
****
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


