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

Scan

-1 1
 Al                -5.87106200    2.86476800    4.55883500
 O                 -4.30529200    2.54032300    3.40306100
 O                 -5.34765600    4.31272900    5.61098000
 N                 -6.52557500    4.33667900    3.00381200
 O                 -7.65195700    2.61996800    4.89953900
 O                 -5.66360300    0.34064600    2.62860200
 C                 -6.33677000    5.11763400    5.99556500
 C                 -7.11708600    5.80035500    5.02389300
 C                 -8.22400900    6.57247700    5.38083000
 C                 -8.56235300    6.68314700    6.72414500
 C                 -7.80750500    6.07498400    7.72219800
 C                 -6.70244500    5.31485100    7.34352500
 C                 -6.64790100    5.72009100    3.59708800
 H                 -8.83508100    7.04573600    4.61890000
 H                 -8.08163400    6.16143700    8.76719700
 C                 -8.74608900    3.29766400    4.65726200
 C                 -9.76153200    3.43551500    5.63250500
 C                -10.90840900    4.19415100    5.42150700
 C                -11.06380900    4.82416500    4.18860500
 C                -10.10288200    4.72086600    3.18870500
 C                 -8.95272500    3.96355600    3.42313400
 H                -11.64423000    4.31013100    6.20871700
 H                -10.23439900    5.24522600    2.24580700
 C                 -7.84009600    3.90031700    2.42139300
 C                 -3.59609100    3.70925200    3.17491200
 C                 -2.36490700    4.00054400    3.77479500
 C                 -1.70168100    5.20519600    3.55087500
 C                 -2.29239600    6.13379700    2.70333300
 C                 -3.52354200    5.89834700    2.10643400
 C                 -4.17712700    4.68835900    2.35461500
 H                 -0.73930900    5.39276900    4.01101500
 H                 -3.97627700    6.64322800    1.45988300
 C                 -5.56526600    4.42436500    1.85458900
 C                 -6.31770200   -0.76187600    2.31780500
 C                 -7.73846800   -0.84361700    2.36532100
 C                 -8.46286200   -1.99558500    2.06737500
 C                 -7.77177600   -3.13456000    1.67487100
 C                 -6.38884900   -3.12256200    1.57262600
 C                 -5.67110600   -1.96418500    1.89516400
 H                 -1.96832900   -2.13216200    0.40561000
 H                 -9.54495400   -1.98556900    2.13161600
 H                 -5.85869100   -4.01227600    1.24305700
 H                 -5.23989900   -0.77553600   -0.16857400
 Al                -3.90823300    0.94676400    2.16298600
 H                 -1.77952900   -1.40839900    2.01458600
 O                 -2.18870600    1.59201800    1.75294700
 N                 -3.55294800   -0.89116100    1.05734800
 O                 -4.58242700    1.77141100    0.55938900
 H                 -7.69035600    2.88027500    2.05291300
 C                 -1.28074900    1.19793600    0.89921800
 C                 -1.19063300   -0.14147600    0.42003700
 C                 -0.21033400   -0.52670800   -0.49951600
 C                  0.71511000    0.40214200   -0.95665100
 C                  0.67464300    1.72642200   -0.53171000
 C                 -0.31392700    2.09729300    0.37481200
 C                 -2.09015800   -1.20385100    0.98681800
 H                 -0.16945800   -1.55340100   -0.85423900
 H                  1.37927700    2.46119200   -0.90446200
 C                 -3.99260600    1.63222100   -0.61487000
 C                 -3.61011200    2.70915500   -1.45096400
 C                 -2.91454100    2.54100300   -2.64689600
 C                 -2.61322700    1.24949100   -3.06463000
 C                 -3.01032800    0.14359400   -2.32443600
 C                 -3.69401800    0.33615500   -1.12407100
 H                 -2.60803100    3.40513100   -3.22522800
 H                 -2.76539700   -0.85934800   -2.66225000
 C                 -4.15636000   -0.83553400   -0.31337300
 H                 -3.93494600   -1.78057200   -0.83378300
 H                 -5.64152100    6.14722200    3.56296800
 H                 -7.29763000    6.31877600    2.94284500
 H                 -8.07396700    4.54526800    1.56035400
 C                 -4.17512300   -2.03317200    1.80143200
 H                 -3.88921900   -2.97011100    1.29769000
 H                 -3.72787200   -2.04042500    2.79778800
 H                 -5.59338300    3.47991600    1.30647200
 H                 -5.89117800    5.22717400    1.17917800
 O                 -3.19392700   -0.03524300    3.65763900
 C                 -2.34578000   -0.51752100    4.46245300
 O                 -2.60881500   -0.99783700    5.58842200
 O                 -1.07099500   -0.52123800    3.97333400
 C                  0.03305500   -0.97813700    4.81145800
 C                  0.82578500   -1.90715100    3.88473800
 H                  0.19140400   -2.72371400    3.53395100
 C                  0.84279300    0.24014500    5.25352000
 H                  0.19079600    0.89557000    5.84129700
 H                  1.63846300   -0.11423700    5.92218300
 O                 -5.57048800    1.54108900    5.82405800
 C                 -4.68565000   -0.27090100    5.92398800
 C                 -4.30358700    1.10959100    6.28967900
 C                  1.44674000    0.98355900    4.05109200
 H                  0.63612700    1.38929000    3.43471700
 H                  2.03735500    1.83839000    4.40497100
 C                  1.51615500   -1.18075800    2.74245000
 H                  0.71935400   -0.84355300    2.06593600
 H                  2.13905200   -1.88472400    2.17870400
 C                  2.31867500    0.04392500    3.20404100
 H                  2.69826900    0.57140900    2.32020300
 H                 -0.37622300   -1.53215500    5.65883600
 H                  3.18928800   -0.28807100    3.78708300
 Cl                 1.98543000   -0.11163400   -2.12798800
 Cl                -1.67565200    1.01203500   -4.58261800
 Cl                -3.99027700    4.39428100   -0.97628200
 Cl                -1.43125100    7.67541300    2.37109400
 Cl                -8.68803800   -4.63247300    1.27044100
 Cl                -5.74149300    4.53608900    8.63894500
 Cl                -9.52143300    2.67043900    7.23086900
 Cl               -12.53133400    5.83185300    3.89974700
 Cl               -10.03632400    7.61022900    7.18908800
 Cl                -1.56605100    2.84122400    4.86336300
 Cl                -8.69861800    0.58422000    2.82026100
 Cl                -0.38310300    3.81157800    0.87527100
 H                 -3.47610100    1.50768500    5.70711700
 H                 -4.83018500   -0.45572000    4.87109100
 C                 -4.09714200    1.33169700    7.78004800
 H                 -3.94795700    2.40156900    7.95282100
 H                 -3.15633100    0.82349400    8.03931400
 C                 -5.28323800   -1.14570100    6.96355100
 H                 -5.88168100   -1.94541300    6.51349700
 H                 -4.43938600   -1.61612000    7.49336800
 C                 -5.26691000    0.80060600    8.64711700
 C                 -6.10970800   -0.30180700    7.96577800
 H                 -4.85633400    0.42133200    9.59367200
 H                 -5.93225900    1.63190300    8.89836700
 H                 -6.93183800    0.16001200    7.41210400
 H                 -6.54112900   -0.97654000    8.71630100
 Cl                 2.10849800   -2.80774900    4.95749900

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        



