%chk=TS3b-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

TS3b-trans-solv

-1 1
 Al                -1.73131900    7.58091200   -6.50506600
 N                 -0.78899200    9.25041800   -7.46969800
 O                 -0.46531500    6.49529400   -7.27753100
 O                 -1.39451300    8.31081700   -4.88589900
 O                 -2.45813700    6.01518700   -5.66961600
 O                 -3.31897800    8.02762000   -7.27774100
 C                  0.58357700    6.68145700   -8.08007400
 C                  1.65519900    5.74988100   -8.07920500
 C                  2.73689200    5.96235400   -8.94208000
 C                  2.82383100    7.07198200   -9.79446200
 C                  1.78022300    8.00447100   -9.74723300
 C                  0.67136100    7.82223300   -8.91628400
 H                  3.55441100    5.23862200   -8.93055200
 H                  1.83003200    8.90110800  -10.36761900
 C                 -3.74887200    9.01084700   -8.07064700
 C                 -2.97612600   10.17340400   -8.31095600
 C                 -3.42881700   11.14327900   -9.21289100
 C                 -4.65998800   11.02425200   -9.86744600
 C                 -5.44486900    9.90076600   -9.56694800
 C                 -5.02627800    8.90294100   -8.68130200
 C                  0.43888500    9.63334600   -6.69864000
 H                 -2.80609500   12.02182000   -9.39195800
 H                 -6.42490900    9.79719700  -10.03753100
 C                 -0.73323600    9.39696600   -4.46827000
 C                  0.15521500   10.11065300   -5.30145400
 C                  0.83996500   11.22594100   -4.79707000
 C                  0.68283400   11.64716000   -3.47585800
 C                 -0.21970300   10.93567800   -2.66846500
 C                 -0.93830100    9.83703400   -3.13565500
 C                 -0.42418000    8.85015000   -8.86744800
 H                  1.53126900   11.75782300   -5.45347400
 H                 -0.36335000   11.24581800   -1.63230600
 C                 -1.72426800   10.41466200   -7.51429200
 H                 -1.97544100   10.64601900   -6.47203400
 H                 -1.18171800   11.28577000   -7.91701500
 H                 -0.12039700    9.74974000   -9.42635000
 H                  1.08232300    8.74842300   -6.67863600
 H                  0.97914100   10.41158100   -7.26225300
 H                 -1.34683800    8.47716100   -9.33031600
 C                 -2.53788800    4.82244900   -6.08115000
 O                 -2.36789500    3.79170500   -5.38613600
 Al                -0.32770500    5.85847900   -0.58911500
 N                  1.04127700    6.91088500    0.74738000
 O                  0.50393300    6.68074200   -1.99325000
 O                  0.40569900    4.27817800   -0.02094200
 O                 -1.60764600    4.93574500   -1.57814900
 O                 -1.69444800    6.66066200    0.34044900
 C                  1.44237300    7.62599700   -2.13066700
 C                  2.06977200    7.79080900   -3.39295500
 C                  3.02653400    8.79158200   -3.55367200
 C                  3.42420600    9.63384200   -2.50351100
 C                  2.82589400    9.43453000   -1.25824400
 H                  3.47831900    8.92067100   -4.53858600
 H                  3.11619000   10.06217800   -0.41348500
 C                 -1.81753100    7.48566300    1.37644300
 C                 -0.76580800    7.69241000    2.29701500
 C                 -0.92271800    8.60309700    3.34991300
 C                 -2.11489200    9.30857700    3.53808500
 C                 -3.16047400    9.07439100    2.62727200
 C                 -3.04201400    8.18403500    1.55817600
 C                  2.37621600    6.23558800    0.72504100
 H                 -0.08968600    8.75847600    4.03821500
 H                 -4.10307500    9.61111500    2.75325300
 C                  1.35407500    3.93433500    0.84611300
 C                  2.34581200    4.84068200    1.28775900
 C                  3.30293400    4.42420900    2.22270200
 C                  3.32550600    3.11936100    2.72516900
 C                  2.33732300    2.22851200    2.26970500
 C                  1.35698900    2.60627900    1.35090200
 C                  1.17450600    8.32640500    0.27710000
 H                  4.05135200    5.14364200    2.56029500
 H                  2.32713400    1.20574300    2.65252000
 C                  0.50184300    6.90113800    2.14367300
 H                  0.33789700    5.84910900    2.40688900
 H                  1.27655900    7.29034200    2.82537600
 H                  1.73474100    8.89985100    1.03423400
 H                  2.70227000    6.22482000   -0.32156700
 H                  3.09816000    6.85415400    1.28382500
 H                  0.16039300    8.74134900    0.24749400
 C                 -2.22031100    5.21616100   -2.81437800
 C                 -4.60614800    4.16746600   -2.40345400
 H                 -1.76793300    6.06463900   -3.33658500
 C                 -1.74979800    3.89631000   -3.35687400
 C                 -2.56784100    2.70071800   -2.96330800
 C                 -4.07643700    2.91360300   -3.14826000
 H                 -2.34142900    2.53542800   -1.90048700
 H                 -4.60869600    2.01655000   -2.80642600
 H                 -4.27969900    3.02251200   -4.21899100
 O                 -2.89892900    4.70803200   -7.39344400
 C                 -3.14881200    4.00818000   -9.54816200
 C                 -2.75798800    3.45168300   -8.16464600
 H                 -2.39524800    4.71783700   -9.89070700
 C                 -5.56665600    3.92144000   -8.63016700
 C                 -3.75708200    2.37648000   -7.68403600
 C                 -5.15266200    2.46696500   -8.33050000
 H                 -3.81794100    2.46096400   -6.59691700
 H                 -5.15936900    1.89122400   -9.26180300
 H                 -5.89714200    2.01253900   -7.66351200
 C                 -1.90643700    9.09173100   -2.26084700
 H                 -2.90343200    9.05703200   -2.71982800
 H                 -1.58888900    8.05423300   -2.13198200
 H                 -1.98484800    9.55549800   -1.27156600
 C                  1.46035500   12.81076000   -2.91026700
 H                  0.79456300   13.58583100   -2.50367600
 H                  2.11515200   12.48079800   -2.09146200
 H                  2.09216500   13.27850000   -3.67536200
 C                 -5.12251600   12.05629300  -10.87079200
 H                 -4.95982000   11.71813500  -11.90584100
 H                 -6.19532400   12.26663900  -10.76484800
 H                 -4.58094500   13.00242600  -10.74643600
 C                  3.99550500    7.24942400  -10.73294200
 H                  4.92647700    6.87697400  -10.28604100
 H                  3.84535900    6.70148400  -11.67591800
 H                  4.14413200    8.30593400  -10.98981600
 C                  1.65383100    4.57611100   -7.12927700
 H                  2.53392800    4.60779300   -6.47397100
 H                  0.76152100    4.59226900   -6.50224200
 H                  1.68241500    3.62089000   -7.67083100
 C                 -5.93141600    7.75168700   -8.32207000
 H                 -6.41333500    7.31611600   -9.20516600
 H                 -5.36876800    6.97460600   -7.80009100
 H                 -6.73183600    8.08706800   -7.64557900
 C                  1.69699500    6.87335500   -4.52042700
 H                  1.97609100    5.83849100   -4.28297700
 H                  0.61744600    6.88011500   -4.69228700
 H                  2.20408600    7.15432100   -5.44952900
 C                  0.28730500    1.65888500    0.87410500
 H                 -0.71226400    2.06877500    1.06949900
 H                  0.34542700    1.51819200   -0.21406100
 H                  0.37664600    0.68076100    1.36223800
 C                  4.45947800   10.70936600   -2.73185800
 H                  5.41287000   10.28759000   -3.08260900
 H                  4.12264300   11.42720700   -3.49324700
 H                  4.66058800   11.27053700   -1.81096700
 C                 -4.17221700    7.93492400    0.59496800
 H                 -3.86237400    8.14834400   -0.43466100
 H                 -4.47415600    6.87977100    0.60795800
 H                 -5.04204200    8.55705100    0.83848100
 C                 -2.28160300   10.29406700    4.67267800
 H                 -2.48175700   11.31001100    4.30120100
 H                 -3.12175900   10.02013000    5.32770600
 H                 -1.37823800   10.33983500    5.29336900
 C                  4.37378300    2.67227400    3.71900000
 H                  3.91838300    2.23273900    4.61821900
 H                  5.04043200    1.90902400    3.29004300
 H                  4.99972800    3.51399400    4.03992600
 C                 -0.29943600    3.71223700   -3.66956400
 H                  0.14830200    4.64784600   -4.00406100
 H                  0.21407600    3.39227700   -2.75430100
 H                 -0.17475800    2.93415000   -4.42870700
 H                 -2.22093900    1.82007200   -3.51665500
 C                 -3.73750500    5.40969900   -2.73460000
 H                 -4.04730600    5.79070800   -3.71502400
 H                 -3.92705700    6.20374800   -2.00472700
 H                 -3.32224300    1.39294300   -7.89748800
 C                 -4.55024100    4.60645800   -9.58879600
 H                 -4.90454000    4.59666100  -10.62405400
 H                 -4.45146700    5.65687800   -9.30139000
 C                 -1.30606500    2.99265900   -8.11975700
 H                 -0.65220100    3.82359500   -8.39614000
 H                 -1.04953200    2.65983100   -7.11214100
 H                 -1.15700600    2.16756300   -8.82166500
 C                  1.84057100    8.45671000   -1.06118000
 Cl                -3.00008500    2.60850300  -10.83245100
 C                 -4.87639100    3.85986300   -0.93464700
 C                 -4.06741000    4.19521700    0.07926500
 C                 -6.17863300    3.12812600   -0.68766800
 H                 -4.33627900    3.93634600    1.10479300
 H                 -3.13689200    4.72669100   -0.08350400
 H                 -7.03751400    3.75144000   -0.98250200
 H                 -6.24764400    2.20464500   -1.28185600
 H                 -6.29509900    2.86063200    0.36883000
 H                 -5.59751500    4.37392500   -2.83927000
 C                 -6.98359900    4.01018000   -9.16673300
 C                 -7.90354900    4.78055900   -8.56853000
 C                 -7.32076300    3.17839800  -10.38200300
 H                 -7.66283400    5.36586400   -7.68353500
 H                 -8.92202000    4.85375900   -8.94949800
 H                 -6.56350300    3.28172500  -11.17019900
 H                 -7.35438300    2.11009700  -10.12549200
 H                 -8.29540100    3.45849500  -10.79654200
 H                 -5.53522100    4.47077100   -7.68154600
   
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        


