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

FCb-trans-solv

-1 1
 O                 -1.12777700    5.21355200   -6.00252600
 C                 -1.81912700    4.23300900   -6.14056000
 O                 -1.97421400    3.19041300   -5.32890600
 Al                -0.52125200    5.47149300   -0.76355700
 N                  0.26741000    6.99748400    0.66915500
 O                  0.07605200    6.58970600   -2.09740800
 O                  0.62122500    4.30128200    0.07530800
 O                 -1.10081000    4.13936000   -1.86311800
 O                 -2.17610100    5.83077700   -0.02268300
 C                  0.67612400    7.77308300   -2.18534200
 C                  1.36461600    8.10647900   -3.38475500
 C                  2.00954400    9.34127100   -3.47921700
 C                  2.01813400   10.27374800   -2.42734500
 C                  1.35257800    9.92272300   -1.24922300
 H                  2.53637200    9.58160500   -4.40533800
 H                  1.35324900   10.61361200   -0.40351100
 C                 -2.67233400    6.52201200    0.99704000
 C                 -1.85307500    7.07806500    2.00857600
 C                 -2.42332900    7.83957100    3.03701600
 C                 -3.80229000    8.05064500    3.12302700
 C                 -4.60811700    7.47019800    2.12842700
 C                 -4.08012800    6.71841700    1.07739400
 C                  1.74716800    6.83419300    0.80234300
 H                 -1.76464400    8.27192200    3.79310900
 H                 -5.69016400    7.61319300    2.17187900
 C                  1.55084000    4.33494700    1.01736500
 C                  2.14614100    5.54082200    1.45664600
 C                  3.10528700    5.51607200    2.47734900
 C                  3.51958300    4.31975600    3.07188700
 C                  2.92491800    3.12781300    2.61970500
 C                  1.95435400    3.10962200    1.61725400
 C                 -0.04715200    8.36398100    0.15361200
 H                  3.53879900    6.46110700    2.81120000
 H                  3.22424600    2.18008900    3.07316400
 C                 -0.37549400    6.80605700    2.00194100
 H                 -0.17643500    5.76944100    2.29825600
 H                  0.12838200    7.45444200    2.73988300
 H                  0.19500400    9.10632300    0.93376500
 H                  2.16024600    6.89949400   -0.21132700
 H                  2.15349500    7.68707800    1.37324200
 H                 -1.13260200    8.39641300    0.00299100
 C                 -1.82082700    4.24450800   -3.04676800
 C                 -3.94986700    2.72316200   -2.54997100
 H                 -1.62934200    5.20879100   -3.54384200
 C                 -1.28670700    3.11840100   -3.97699400
 C                 -1.73582400    1.75916800   -3.43620700
 C                 -3.25935700    1.60866400   -3.38718500
 H                 -1.31746800    1.68982800   -2.42534400
 H                 -3.51448400    0.62585400   -2.96702400
 H                 -3.65379000    1.62112300   -4.40970800
 O                 -2.54869700    4.11175200   -7.29838600
 C                 -4.13726500    3.75467500   -8.88409000
 C                 -3.67289700    3.17860800   -7.53132700
 H                 -3.38451000    3.57143200   -9.65172700
 C                 -5.02766000    5.69394900   -7.41334500
 C                 -4.77994600    3.33870400   -6.46943500
 C                 -5.73107900    4.53228800   -6.70210700
 H                 -4.29161200    3.42176200   -5.49839900
 H                 -6.58861100    4.20784700   -7.30318900
 H                 -6.12224300    4.87521000   -5.73675800
 C                  1.39490600    7.10203600   -4.50454000
 H                  1.85957900    6.16507200   -4.16830200
 H                  0.38650200    6.83282500   -4.83519700
 H                  1.95960100    7.48543400   -5.36358500
 C                  1.30122700    1.83789100    1.14380300
 H                  0.21538100    1.87151200    1.30602600
 H                  1.43385100    1.71187600    0.06127300
 H                  1.71285500    0.96263900    1.66183700
 C                  2.71433300   11.60789200   -2.57501300
 H                  3.71656300   11.49466900   -3.01235400
 H                  2.15261300   12.29131300   -3.23080400
 H                  2.82774300   12.10536600   -1.60344500
 C                 -4.96134900    6.10243700    0.02348400
 H                 -4.74439700    6.52377900   -0.96786800
 H                 -4.77638600    5.02352400   -0.05264100
 H                 -6.02177400    6.27182800    0.24862300
 C                 -4.41170800    8.86012100    4.24541100
 H                 -5.05242700    9.66794600    3.86236800
 H                 -5.03773600    8.23816500    4.90347100
 H                 -3.63399800    9.31936900    4.86833800
 C                  4.57138600    4.29880900    4.15816000
 H                  4.22571200    3.75170800    5.04751100
 H                  5.49773100    3.80928800    3.82007800
 H                  4.83351700    5.31622200    4.47441400
 C                  0.22086700    3.18428900   -4.16673800
 H                  0.52259700    4.15196100   -4.56997800
 H                  0.68113100    3.06030100   -3.18300900
 H                  0.55612800    2.38261400   -4.83862000
 H                 -1.29227800    0.95585700   -4.04212600
 C                 -3.35047500    4.12659700   -2.84381600
 H                 -3.83586500    4.51383800   -3.75318400
 H                 -3.60597000    4.81222100   -2.03286600
 H                 -5.35865500    2.40868800   -6.44694800
 C                 -4.52474600    5.23461900   -8.81399500
 H                 -5.29124000    5.43433800   -9.57062100
 H                 -3.63418000    5.81097400   -9.08752200
 C                 -3.14711500    1.74984100   -7.64543700
 H                 -2.30692900    1.71894700   -8.34981400
 H                 -2.80042600    1.40083400   -6.67133000
 H                 -3.93817500    1.08819600   -8.01021500
 C                  0.67914400    8.70121900   -1.11732100
 Cl                -5.60569200    2.72029600   -9.51206400
 C                 -4.03648300    2.29488600   -1.08782000
 C                 -3.09377000    2.54237200   -0.16989200
 C                 -5.28493800    1.50982200   -0.75192700
 H                 -3.21183500    2.18332600    0.85375400
 H                 -2.20615000    3.11389500   -0.42475900
 H                 -6.18319100    2.13706000   -0.86923700
 H                 -5.41366000    0.65219500   -1.43105800
 H                 -5.26223900    1.13146000    0.27689200
 H                 -4.99356800    2.76676400   -2.90198100
 C                 -5.84414700    6.96665000   -7.54640400
 C                 -7.16588300    7.02669500   -7.33215400
 C                 -5.05493200    8.19053000   -7.94759200
 H                 -7.74717700    6.15767500   -7.03487800
 H                 -7.70927300    7.96423600   -7.44453700
 H                 -4.24650100    8.38097900   -7.22746500
 H                 -4.57461500    8.05232000   -8.92682400
 H                 -5.69071700    9.08116600   -8.00251600
 H                 -4.13464700    5.95174900   -6.82681700
   
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        


