%chk=IC-solv.chk
%nprocshared=4
%mem=3GB
#p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm

IC-solv

0 1
 Al                -5.74704600    2.36727600    4.08957900
 O                 -4.05019600    2.65313600    3.19325100
 O                 -5.17114400    3.33402400    5.57573500
 N                 -6.38191900    4.20662400    3.09758700
 O                 -7.50421000    1.99021200    4.51109700
 O                 -5.64294700    1.06244600    2.51154400
 C                 -6.04775500    4.10737800    6.24077600
 C                 -6.94076100    4.94140500    5.52105100
 C                 -7.99664200    5.57403500    6.17709100
 C                 -8.15826900    5.46635200    7.56542700
 C                 -7.15985200    4.79189200    8.28171300
 C                 -6.08942800    4.13629800    7.65398200
 C                 -6.58785600    5.31636700    4.10654800
 H                 -8.70783500    6.15565900    5.59056000
 H                 -7.21243200    4.77113400    9.37189300
 C                 -8.63466300    2.70955400    4.38498900
 C                 -9.69908200    2.52549500    5.30375900
 C                -10.85995300    3.28971800    5.16485300
 C                -11.02859000    4.24341800    4.14953800
 C                 -9.97215800    4.41073600    3.25249200
 C                 -8.79510000    3.65796700    3.34984900
 H                -11.66102600    3.14476300    5.89134000
 H                -10.05343900    5.15209400    2.45638600
 C                 -7.67065700    3.91579300    2.39234300
 C                 -3.40644900    3.88568200    3.25815200
 C                 -2.15944000    4.01688000    3.87217700
 C                 -1.54901000    5.27612700    3.81904300
 C                 -2.14687700    6.37701500    3.18403100
 C                 -3.41067600    6.20347600    2.60489300
 C                 -4.04868700    4.95914700    2.64113800
 H                 -0.57042600    5.39969800    4.28361600
 H                 -3.90838200    7.04474200    2.12282900
 C                 -5.41486100    4.71864900    2.06229600
 C                 -6.14195500   -0.20261600    2.28774000
 C                 -7.48442800   -0.43745500    1.92135800
 C                 -7.91720300   -1.76582900    1.79803600
 C                 -7.07057700   -2.86886300    1.96481800
 C                 -5.71993400   -2.60379000    2.20563700
 C                 -5.24939000   -1.29352300    2.35779500
 H                 -1.32566500   -1.15996100    1.61999600
 H                 -8.96004700   -1.93805700    1.53190500
 H                 -5.00782800   -3.42725100    2.26102700
 H                 -4.57623600   -1.07427600    0.10227900
 Al                -4.03160700    1.65645800    1.59509500
 H                 -1.58217200    0.25619100    2.66267800
 O                 -2.47634100    2.50710200    1.12669700
 N                 -3.20535700   -0.19083200    1.42180200
 O                 -4.93521700    1.73845600    0.00999700
 H                 -7.47159400    3.06175700    1.73867900
 C                 -1.41122400    2.04953400    0.46721500
 C                 -0.97249100    0.72278100    0.65357300
 C                  0.12113800    0.23159900   -0.06806200
 C                  0.80883100    1.04113500   -0.97685500
 C                  0.37050200    2.36895700   -1.13260400
 C                 -0.71847900    2.89280800   -0.43285200
 C                 -1.70843600   -0.12922800    1.64049100
 H                  0.43187100   -0.80471000    0.07545700
 H                  0.89385900    3.01724800   -1.83745100
 C                 -4.17294500    1.44256600   -1.07411800
 C                 -4.10357600    2.34238800   -2.15836900
 C                 -3.23722300    2.05169200   -3.21631900
 C                 -2.43730000    0.89756300   -3.23867500
 C                 -2.54827100    0.00367500   -2.17070800
 C                 -3.40247200    0.25721000   -1.09181500
 H                 -3.16159300    2.76450100   -4.03882700
 H                 -1.92819200   -0.89191300   -2.15362200
 C                 -3.53786600   -0.73608700    0.03868200
 H                 -2.89804000   -1.61150400   -0.13604300
 H                 -5.63064200    5.84514200    4.15248100
 H                 -7.33707000    6.00950000    3.69998200
 H                 -7.92512600    4.77506600    1.75326100
 C                 -3.77395000   -1.06175300    2.51176000
 H                 -3.24443600   -2.02483500    2.50518700
 H                 -3.53586000   -0.54696400    3.45033200
 H                 -5.39162100    3.98520900    1.24481700
 H                 -5.81952200    5.64995200    1.63847700
 O                 -5.03941200    0.67614000    5.12271800
 C                 -5.09069200    0.23920200    6.52535100
 C                 -5.42169400   -0.70831900    5.44439200
 H                 -4.09445900    0.22676000    6.96515000
 C                 -6.87332300   -1.10435100    5.32537700
 H                 -6.99814000   -1.88728500    4.57336100
 H                 -7.43644000   -0.22964400    4.98769300
 C                 -6.26029300    0.66319400    7.37975000
 H                 -5.92351600    1.24230700    8.23913400
 H                 -6.89905900    1.31544800    6.78237000
 C                 -7.38585100   -1.57732400    6.70558300
 C                 -7.04104600   -0.58560700    7.85459300
 H                 -6.95407800   -2.56277700    6.92680400
 H                 -8.46984000   -1.72877700    6.64019400
 H                 -7.95408300   -0.24791800    8.35766400
 H                 -6.44575900   -1.10322400    8.61888700
 H                 -4.66765000   -1.41867800    5.11170200
 C                 -1.49855800    2.82568300    4.50936200
 H                 -1.04601700    2.18994300    3.73607000
 H                 -0.70702100    3.13559900    5.20002900
 H                 -2.23421200    2.22455800    5.05395100
 C                 -4.94790100    3.56214800    8.45773200
 H                 -4.25822300    4.36580600    8.75588600
 H                 -5.29517300    3.07778600    9.37974700
 H                 -4.37149800    2.84936000    7.86219100
 C                 -9.36573900    6.05799600    8.25356100
 H                -10.23432300    5.38710500    8.17303400
 H                 -9.17714500    6.22865400    9.32054800
 H                 -9.65566200    7.01604700    7.80284100
 C                 -9.55496500    1.57096700    6.45730500
 H                 -9.16711800    0.60195300    6.12879900
 H                 -8.85464400    1.97166500    7.20159100
 H                -10.51885600    1.41042900    6.95323300
 C                -12.29820200    5.05596700    4.04761800
 H                -13.17003800    4.41754200    3.84607000
 H                -12.50260400    5.59687200    4.98203100
 H                -12.23344400    5.79487900    3.24041200
 C                 -8.43049900    0.67710700    1.58098700
 H                 -8.70503500    1.26973500    2.45566800
 H                 -7.96244900    1.34164800    0.84600700
 H                 -9.34922400    0.27483000    1.14187300
 C                 -7.59513400   -4.28132900    1.86523300
 H                 -8.36272500   -4.36753800    1.08676800
 H                 -6.79247800   -4.99085600    1.63323900
 H                 -8.05448300   -4.59937700    2.81232800
 C                 -4.91932100    3.60846600   -2.11067700
 H                 -5.98712000    3.38752000   -1.98379200
 H                 -4.62445500    4.22674300   -1.25147200
 H                 -4.78682400    4.19827000   -3.02449800
 C                 -1.43880700    0.66891700   -4.34858300
 H                 -1.09324100   -0.37137600   -4.36588700
 H                 -1.86451500    0.90251100   -5.33306800
 H                 -0.55445700    1.30788000   -4.21158400
 C                  1.96727200    0.50884200   -1.78881900
 H                  1.69991700    0.40737900   -2.85075700
 H                  2.83764300    1.17679800   -1.73679200
 H                  2.28215600   -0.47907200   -1.43205700
 C                 -1.20375300    4.30502000   -0.61927200
 H                 -1.34350400    4.80170100    0.34886900
 H                 -0.50295700    4.88759600   -1.22826700
 H                 -2.18207800    4.30835800   -1.11739000
 C                 -1.45325600    7.71963000    3.15862000
 H                 -1.47908800    8.19852000    4.14765700
 H                 -0.39866500    7.61684500    2.87323100
 H                 -1.93175200    8.40112000    2.44632400

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        
****

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        
        



