%chk=Poly-Alt-Solv.chk
%nprocshared=4
%mem=6GB
#p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm

Scan

-1 1
 Al                -5.85633100    2.93614500    4.52957500
 O                 -4.29653900    2.59709300    3.39719700
 O                 -5.38917800    4.35934600    5.62591100
 N                 -6.49858800    4.43457200    2.97860600
 O                 -7.63525000    2.62697900    4.80293100
 O                 -5.69635600    0.39839700    2.60231600
 C                 -6.42606500    5.14350600    5.98487500
 C                 -7.13202800    5.86853500    4.99813100
 C                 -8.24810300    6.63106300    5.34741500
 C                 -8.70287700    6.69016400    6.66924200
 C                 -7.98662400    5.97468500    7.64119300
 C                 -6.86239000    5.20111200    7.32865500
 C                 -6.60972400    5.81268900    3.59006600
 H                 -8.80004800    7.14798300    4.56239900
 H                 -8.33712400    5.98930500    8.67532100
 C                 -8.75186600    3.31094500    4.56344100
 C                 -9.77677500    3.32165100    5.54037000
 C                -10.93692200    4.05696000    5.28835300
 C                -11.12611900    4.78678500    4.10220100
 C                -10.10474300    4.75201000    3.14675000
 C                 -8.93178700    4.02177600    3.36114000
 H                -11.71673200    4.07643500    6.05251700
 H                -10.21208400    5.31922100    2.22009400
 C                 -7.80611500    4.01582600    2.37566300
 C                 -3.56310900    3.77423700    3.18435100
 C                 -2.32688900    4.01492000    3.81083900
 C                 -1.69436800    5.24186200    3.57177700
 C                 -2.22749500    6.22495100    2.73065900
 C                 -3.46830300    5.96631000    2.14377400
 C                 -4.13874800    4.75892500    2.37048600
 H                 -0.72997700    5.42112400    4.04858300
 H                 -3.93553600    6.71191700    1.50005900
 C                 -5.51905000    4.51461100    1.84797700
 C                 -6.35704000   -0.73883800    2.34962700
 C                 -7.78030100   -0.78844700    2.47456500
 C                 -8.46415400   -1.98264100    2.23541000
 C                 -7.82543900   -3.16670200    1.84064200
 C                 -6.44300200   -3.10362400    1.67891900
 C                 -5.71030300   -1.93384000    1.93151200
 H                 -2.07738000   -2.08107200    0.24061800
 H                 -9.55032100   -1.97780400    2.34663300
 H                 -5.89998900   -3.99031900    1.34514500
 H                 -5.34818400   -0.67558000   -0.14401000
 Al                -3.95391100    0.98804100    2.10396100
 H                 -1.84525900   -1.47954400    1.89004600
 O                 -2.18430700    1.57186300    1.81146800
 N                 -3.61977700   -0.85959100    1.01270700
 O                 -4.55357900    1.85805800    0.52092300
 H                 -7.63338100    3.01375100    1.96526100
 C                 -1.26813400    1.18577200    0.93589300
 C                 -1.23799300   -0.11965400    0.38258900
 C                 -0.25659400   -0.47059400   -0.55232200
 C                  0.73651300    0.42275800   -0.96113800
 C                  0.70684700    1.70975300   -0.40128600
 C                 -0.26341300    2.10737500    0.52038300
 C                 -2.16491300   -1.18965500    0.88432400
 H                 -0.27705300   -1.47774100   -0.97406300
 H                  1.45574700    2.44176600   -0.71171400
 C                 -3.97523500    1.66850100   -0.67159500
 C                 -3.53436400    2.75463700   -1.47159200
 C                 -2.86340000    2.49171700   -2.67090100
 C                 -2.61987000    1.19308100   -3.13963400
 C                 -3.10870900    0.13348900   -2.37089500
 C                 -3.77586100    0.35594200   -1.16565200
 H                 -2.49052500    3.33995100   -3.24887100
 H                 -2.93459700   -0.89487200   -2.69286600
 C                 -4.27542800   -0.78323500   -0.33590400
 H                 -4.11806900   -1.74416100   -0.85268500
 H                 -5.59103500    6.21203300    3.59315500
 H                 -7.22366500    6.43424300    2.92011200
 H                 -8.03653500    4.68852600    1.53304800
 C                 -4.22360700   -2.00778400    1.76022500
 H                 -3.96953400   -2.93478000    1.21944300
 H                 -3.72178300   -2.04971900    2.72972000
 H                 -5.54906800    3.57038900    1.29588300
 H                 -5.82577700    5.32743500    1.17118600
 O                 -3.25921300   -0.03806600    3.63855400
 C                 -2.44486700   -0.56361100    4.43128800
 O                 -2.72002500   -1.00522000    5.58170600
 O                 -1.17368100   -0.66042100    3.93832100
 C                 -0.06888200   -1.06538900    4.79403000
 C                  0.77713200   -1.94891100    3.87033800
 H                  0.18901400   -2.79745200    3.51630700
 C                  0.67229500    0.19328800    5.24801600
 H                 -0.02429800    0.81462800    5.82359600
 H                  1.47727600   -0.11501800    5.92825900
 O                 -5.54367600    1.62905500    5.84915500
 C                 -4.66523600   -0.22431200    5.91073000
 C                 -4.24744900    1.16954600    6.17761000
 C                  1.24882200    0.96487800    4.04916300
 H                  0.42592000    1.32334700    3.42075700
 H                  1.79290300    1.84953000    4.40614300
 C                  1.43412600   -1.18614800    2.73316800
 H                  0.62728000   -0.88787600    2.04884700
 H                  2.09640800   -1.85694200    2.17370300
 C                  2.17148300    0.07555300    3.20240900
 H                  2.51716500    0.62873200    2.32053900
 H                 -0.46022900   -1.64195500    5.63556700
 H                  3.05755100   -0.21216200    3.78636100
 H                 -3.50423800    1.51795300    5.46576100
 H                 -4.90501500   -0.43972900    4.87953200
 C                 -3.81139800    1.49395000    7.60442100
 H                 -3.92184900    2.57683500    7.71997000
 H                 -2.73863900    1.26884500    7.67681900
 C                 -5.27416100   -1.02678300    7.01178200
 H                 -6.08840500   -1.64766100    6.61935800
 H                 -4.49001300   -1.71319100    7.36899300
 C                 -4.58506700    0.72697900    8.71261500
 C                 -5.74323700   -0.12741100    8.17251600
 H                 -3.88662900    0.06450600    9.24548100
 H                 -4.97345400    1.43227400    9.45801700
 H                 -6.54489900    0.51943200    7.80220200
 H                 -6.15199900   -0.75767200    8.97395900
 C                 -9.98025700    7.41843500    7.01632900
 H                 -9.98780900    7.74518100    8.06436500
 H                -10.12287500    8.30433400    6.38351400
 H                -10.85289400    6.76520800    6.86408400
 C                -12.36691200    5.62547900    3.89537100
 H                -13.26342600    5.12225000    4.28213000
 H                -12.29005700    6.59410500    4.41361600
 H                -12.53303500    5.83608600    2.83124100
 C                 -9.54980600    2.57716300    6.82797000
 H                -10.41962700    2.65742100    7.49142200
 H                 -9.33827100    1.51684500    6.63736900
 H                 -8.67067700    2.98162900    7.34405800
 C                 -8.55190700    0.44235500    2.84077800
 H                 -8.15713500    0.91022100    3.74368900
 H                 -8.48458800    1.19262800    2.04209300
 H                 -9.61280700    0.21205600    2.99272700
 C                 -8.60192000   -4.44156700    1.60648100
 H                 -8.93223900   -4.89686500    2.55302700
 H                 -9.50400000   -4.25997300    1.00543200
 H                 -7.99222700   -5.18620100    1.07909600
 C                 -1.78152400    0.94567100   -4.37128600
 H                 -1.87370500    1.76537800   -5.09619400
 H                 -0.71633200    0.85705000   -4.10703700
 H                 -2.07163700    0.01419500   -4.87548900
 C                 -1.66337400    3.01039400    4.70851700
 H                 -2.13721900    2.99306700    5.69734400
 H                 -1.71726900    2.01618600    4.26392800
 H                 -0.60815500    3.26748000    4.84993100
 C                 -0.28742200    3.50431300    1.07334800
 H                 -0.02234300    3.51854100    2.13824800
 H                  0.41391900    4.15441700    0.53562300
 H                 -1.29278000    3.93102000    1.01246400
 C                 -1.46845500    7.49861600    2.44243900
 H                 -0.92563700    7.85064900    3.32893400
 H                 -0.72744400    7.34244500    1.64430800
 H                 -2.14230600    8.29978800    2.11514700
 C                 -6.15094500    4.36719000    8.36113400
 H                 -6.15652500    3.31344200    8.05653300
 H                 -5.09542600    4.65868500    8.45169200
 H                 -6.62728000    4.46079400    9.34483300
 C                 -3.74308100    4.16670800   -1.00158900
 H                 -3.23583700    4.88116900   -1.66140500
 H                 -4.81069000    4.42599000   -0.97186300
 H                 -3.35989700    4.29496600    0.01437700
 C                  1.80315800    0.02223400   -1.95423200
 H                  1.99022500    0.81932900   -2.68722200
 H                  2.76450900   -0.19485800   -1.46178600
 H                  1.50887000   -0.87777100   -2.50895100
 Cl                 2.10191800   -2.78377100    4.95481300

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        



