%chk=Int3b-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

Int3b-trans-solv

-1 1
 Al                -4.69419400    7.63897600   -3.56374800
 N                 -6.39228500    7.55706200   -2.18099500
 O                 -3.63338500    7.91450600   -2.10459700
 O                 -5.23341000    5.99477700   -4.16336000
 O                 -3.16379300    7.50481800   -4.65227500
 O                 -5.47432800    9.07005700   -4.38013700
 C                 -3.78121400    8.11280000   -0.79270200
 C                 -2.64633700    8.02405000    0.05353500
 C                 -2.81007200    8.19945500    1.43037300
 C                 -4.05854700    8.44226600    2.01868300
 C                 -5.16902600    8.52268700    1.16995900
 C                 -5.04542800    8.38387200   -0.21762500
 H                 -1.93278800    8.10700800    2.07182600
 H                 -6.15852200    8.70978200    1.59246600
 C                 -6.61042900    9.74500600   -4.21236200
 C                 -7.71595600    9.22260100   -3.50001600
 C                 -8.87104200    9.99917900   -3.33488700
 C                 -8.98336200   11.28320900   -3.87547800
 C                 -7.87951800   11.78680100   -4.58553900
 C                 -6.70537300   11.05326700   -4.75988300
 C                 -6.43539400    6.19073100   -1.56961600
 H                 -9.70416200    9.58039100   -2.76713900
 H                 -7.93335300   12.79168200   -5.00947300
 C                 -6.14831200    5.09754900   -3.82003600
 C                 -6.78496200    5.11144000   -2.55760100
 C                 -7.73846300    4.13398300   -2.24771200
 C                 -8.08208200    3.12411100   -3.15358000
 C                 -7.45329700    3.13543000   -4.41079700
 C                 -6.50262100    4.09525800   -4.76278600
 C                 -6.23860400    8.58603100   -1.10734100
 H                 -8.22319500    4.16596700   -1.27017500
 H                 -7.71084400    2.36508800   -5.14015400
 C                 -7.65370800    7.82883000   -2.93849100
 H                 -7.70620400    7.08712500   -3.74295400
 H                 -8.51591700    7.65006500   -2.27429500
 H                 -7.16115000    8.60546500   -0.50241600
 H                 -5.44688100    6.01709700   -1.12954900
 H                 -7.16212200    6.19022300   -0.74059600
 H                 -6.17118000    9.55391500   -1.61837800
 C                 -1.96700100    7.95592600   -4.51711000
 O                 -0.95180400    7.30817300   -4.27879800
 Al                 0.56845000    4.15983400   -0.31599900
 N                  1.59283600    4.74370700    1.43260600
 O                  1.23029000    5.58574200   -1.22144300
 O                  1.52981900    2.62663400   -0.44406100
 O                 -0.50915400    3.56050200   -1.84388700
 O                 -1.01343400    4.21794700    0.57232200
 C                  1.91263500    6.68312100   -0.85701500
 C                  2.47092900    7.51059900   -1.86590900
 C                  3.15270900    8.66973900   -1.48902400
 C                  3.33515300    9.04089900   -0.14694500
 C                  2.81033600    8.19434400    0.83161500
 H                  3.55856200    9.30755400   -2.27575200
 H                  2.93864500    8.44519100    1.88593900
 C                 -1.37173500    4.50279500    1.83319500
 C                 -0.43378300    4.47792100    2.88979600
 C                 -0.82965400    4.82498600    4.18859300
 C                 -2.15149000    5.17240500    4.48104300
 C                 -3.07187500    5.17788900    3.42013600
 C                 -2.71776500    4.85696100    2.10754200
 C                  3.03640500    4.36277200    1.30732400
 H                 -0.08355600    4.81719100    4.98519000
 H                 -4.10486200    5.46584200    3.61613200
 C                  2.49320900    2.09958500    0.31836500
 C                  3.25521200    2.87529000    1.22191500
 C                  4.23020300    2.25547200    2.01627400
 C                  4.49249300    0.88522300    1.92769100
 C                  3.73059300    0.13274700    1.01653100
 C                  2.73999600    0.70614600    0.21787900
 C                  1.45898200    6.22704400    1.59578500
 H                  4.79926700    2.86725100    2.71830100
 H                  3.90949800   -0.94103800    0.93426800
 C                  0.98326800    4.05451200    2.61816800
 H                  1.04067300    2.97825200    2.41385300
 H                  1.61402300    4.25220900    3.49955200
 H                  1.88690800    6.51096800    2.57037300
 H                  3.41017200    4.86765100    0.40818700
 H                  3.58578600    4.77836900    2.16702000
 H                  0.38356600    6.43227300    1.64540900
 C                 -1.18820300    4.43227000   -2.83930800
 C                 -3.30943500    3.00345800   -3.29432800
 H                 -0.76531900    5.43304700   -2.85233800
 C                 -0.31458200    3.32442200   -3.29270900
 C                 -0.98579700    2.03735600   -3.75844800
 C                 -2.39025900    2.29817100   -4.32073600
 H                 -1.04232500    1.35182200   -2.90487400
 H                 -2.83933100    1.35265900   -4.65093900
 H                 -2.30930100    2.94190400   -5.20947100
 O                 -1.93058400    9.32858000   -4.74281300
 C                 -1.25107800   11.48002900   -4.99743000
 C                 -0.68940000   10.10314400   -4.59267900
 H                 -1.96856900   11.82990700   -4.25447500
 C                 -1.17089500   10.50687000   -7.39288200
 C                  0.40803200    9.64442700   -5.58287400
 C                  0.29450400   10.25078000   -6.99591200
 H                  0.36482700    8.55429300   -5.61554700
 H                  0.84847400   11.19541900   -7.03558600
 H                  0.75710900    9.57266000   -7.72594900
 C                 -5.83373000    4.11331500   -6.11174700
 H                 -6.05478700    5.04739700   -6.64541100
 H                 -4.74135700    4.08264600   -6.00815500
 H                 -6.15929600    3.26570700   -6.72673300
 C                 -9.06516000    2.03697100   -2.78507500
 H                 -9.70796400    1.77022000   -3.63474000
 H                 -8.54870900    1.11791100   -2.46725600
 H                 -9.71375500    2.34979500   -1.95718000
 C                -10.24009000   12.10669500   -3.70672000
 H                -10.02105300   13.09646200   -3.28083700
 H                -10.74758300   12.27532700   -4.66849800
 H                -10.95367900   11.60717200   -3.03999000
 C                 -4.19042700    8.62825100    3.51251100
 H                 -3.37655900    8.11790900    4.04041700
 H                 -4.15530200    9.69175800    3.79573700
 H                 -5.14098700    8.22350100    3.88548500
 C                 -1.30756000    7.66064100   -0.52563100
 H                 -1.11862500    6.59020300   -0.38443200
 H                 -1.27418600    7.84816800   -1.59813100
 H                 -0.49164600    8.20777600   -0.03975300
 C                 -5.51468800   11.60456400   -5.49550400
 H                 -4.63302300   11.61609100   -4.84187500
 H                 -5.25030900   10.96326300   -6.34641200
 H                 -5.70293400   12.62151600   -5.85970700
 C                  2.32294200    7.13096400   -3.31476300
 H                  2.86388200    6.19865500   -3.52943600
 H                  1.27456600    6.97237900   -3.58459400
 H                  2.72843400    7.91573800   -3.96280800
 C                  1.90943000   -0.10271100   -0.74396200
 H                  0.83921000    0.01694100   -0.53095200
 H                  2.05247200    0.24625000   -1.77562600
 H                  2.16778700   -1.16697500   -0.69290700
 C                  4.06140000   10.31653500    0.21329800
 H                  5.03490100   10.38306400   -0.29226600
 H                  3.48207300   11.20311600   -0.08271100
 H                  4.23832400   10.38139400    1.29378700
 C                 -3.72813300    4.90265300    0.99499300
 H                 -3.34925000    5.49993700    0.16076400
 H                 -3.94019400    3.90218600    0.59828800
 H                 -4.66090200    5.35979000    1.33999400
 C                 -2.58648100    5.51428500    5.88796600
 H                 -3.22657100    6.40648700    5.90485500
 H                 -3.16356800    4.69461500    6.34206800
 H                 -1.72238500    5.70705700    6.53583600
 C                  5.55340800    0.22563600    2.77943700
 H                  5.13786300   -0.60141400    3.37274700
 H                  6.36257200   -0.19419000    2.16395500
 H                  6.00491700    0.94209400    3.47622500
 C                  1.07543900    3.59495600   -3.80000200
 H                  1.48711100    4.48975300   -3.33281600
 H                  1.72753900    2.73956900   -3.58321400
 H                  1.03533700    3.74211900   -4.88714200
 H                 -0.35333300    1.56235300   -4.51938600
 C                 -2.68542200    4.36039000   -2.89156000
 H                 -2.97514800    5.10369400   -3.64403200
 H                 -3.09373400    4.71771900   -1.94077900
 H                  1.38060300    9.90858600   -5.15179400
 C                 -1.83595800   11.50777400   -6.40790100
 H                 -1.78672900   12.53342900   -6.78789100
 H                 -2.89446400   11.24961400   -6.32395500
 C                 -0.22606200   10.06022700   -3.13895300
 H                 -1.06584100   10.28750200   -2.47281900
 H                  0.15043500    9.06667800   -2.89694300
 H                  0.57117300   10.79059400   -2.97303100
 C                  2.09623000    7.03409400    0.49917300
 Cl                 0.13789700   12.78599200   -4.85018900
 C                 -3.71523600    2.05441600   -2.17466500
 C                 -3.11235000    1.98630400   -0.97938300
 C                 -4.89188100    1.16931100   -2.51459100
 H                 -3.45850600    1.27464400   -0.22846700
 H                 -2.28771000    2.63207200   -0.70298400
 H                 -5.79400000    1.77899300   -2.65926900
 H                 -4.73021100    0.62552700   -3.45757800
 H                 -5.08516500    0.43421300   -1.72436400
 H                 -4.23773600    3.25003000   -3.82101200
 C                 -1.33132300   10.98679000   -8.82226300
 C                 -2.22643600   10.41898100   -9.64380900
 C                 -0.45839300   12.13391900   -9.27261600
 H                 -2.84403800    9.58425700   -9.31515200
 H                 -2.37008600   10.77189400  -10.66519700
 H                 -0.47547800   12.96157700   -8.55041400
 H                  0.59116400   11.81720400   -9.35263000
 H                 -0.77499400   12.51702200  -10.24932100
 H                 -1.71034800    9.55766500   -7.29513600
   
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        
****

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        


