%chk=LO-ts1b-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-ts1b-trans-solv

-1 1
 N                 -0.48648800   -1.86417800   -0.52989700
 O                  1.35655000   -0.95512500    1.39417500
 O                 -1.70344600   -0.15332600    1.32572500
 O                 -0.82849900   -3.15004300    1.94025500
 C                  2.23364400   -0.93108900    0.38428800
 C                  3.42884700   -0.17472900    0.52583800
 C                  4.33057500   -0.13952900   -0.54091900
 C                  4.10457400   -0.81433600   -1.75301800
 C                  2.92567700   -1.55456300   -1.86930800
 C                  2.00081100   -1.63482900   -0.81886300
 H                  4.68498500    1.04814700    1.77972800
 H                  5.24483500    0.44518800   -0.42292900
 H                  4.75734700   -1.29518700   -3.76028400
 H                  2.71642700   -2.09570400   -2.79408100
 H                 -3.32428500    1.71276100    2.52476400
 C                 -1.07715000   -4.23187200    1.20394800
 C                 -1.45929800   -4.14525300   -0.15444500
 C                 -1.68541600   -5.31379600   -0.89381900
 C                 -1.56586000   -6.58221100   -0.31849000
 C                 -1.18680500   -6.65070400    1.03377100
 C                 -0.93516700   -5.51244100    1.80233100
 C                 -0.67787800   -0.59968800   -1.30989000
 H                 -1.96467100   -5.22320700   -1.94526900
 H                 -1.04722500   -8.58510200   -0.97794600
 H                 -1.07184900   -7.62984600    1.50315200
 H                  0.47901400   -5.11147400    3.37859600
 C                 -2.41540800    0.27465900    0.28591500
 C                 -1.99806300    0.06954500   -1.04849200
 C                 -2.80333700    0.51046700   -2.10692200
 C                 -4.01182200    1.17776900   -1.88333400
 C                 -4.40687400    1.38256400   -0.54938100
 C                 -3.64213000    0.94546900    0.53357100
 C                  0.79322500   -2.52032500   -0.94496300
 H                 -2.47010100    0.32865900   -3.13043400
 H                 -4.52288000    1.26115700   -3.98606500
 H                 -5.35088600    1.89325300   -0.34840600
 C                 -1.63467500   -2.79289100   -0.78602400
 H                 -2.52977400   -2.29281300   -0.39704800
 H                 -1.76885600   -2.89798600   -1.87534500
 H                  0.68901500   -2.87154400   -1.98492800
 H                  0.15452300    0.06036700   -1.03689000
 H                 -0.57302400   -0.82721400   -2.38366600
 H                  0.90209300   -3.41028100   -0.31411300
 C                 -4.86197900    1.67775700   -3.02951900
 H                 -5.91786500    1.40188300   -2.89913400
 H                 -4.82350300    2.77443200   -3.11541400
 C                  3.69762800    0.57310600    1.80531100
 H                  2.94856900    1.35557300    1.97780200
 H                  3.65407200   -0.07349900    2.68935600
 C                  5.10690600   -0.73789400   -2.88240400
 H                  5.28573400    0.30109900   -3.19556200
 H                  6.08037400   -1.15699600   -2.58806100
 C                 -0.49667700   -5.59603100    3.24038400
 H                 -1.19040600   -5.06459800    3.90158200
 H                 -0.42045700   -6.63866900    3.57121200
 C                 -1.84332300   -7.83927000   -1.11167700
 H                 -2.78627700   -8.31490100   -0.80149400
 H                 -1.92183500   -7.62221900   -2.18420500
 C                 -4.07571900    1.14347900    1.96226600
 H                 -5.03569300    1.67105700    2.01607700
 H                 -4.16943100    0.17877500    2.47856500
 Al                -0.40119400   -1.40902200    1.58901800
 O                 -0.45973500   -1.08464700    3.45559400
 C                 -0.07663300    0.04198900    4.29883200
 C                  0.97238400   -0.97435600    4.45828900
 C                 -1.05831900    0.22031400    5.46037000
 C                  0.24780500    1.32202600    3.56270800
 H                  1.78564600   -0.95011100    3.74781500
 C                  0.89553200   -2.11203100    5.42907000
 H                 -1.12113100    1.28920800    5.69967500
 H                 -2.04508200   -0.08346600    5.09467300
 C                 -0.64697800   -0.53222000    6.73613800
 H                  0.87309900    1.11730000    2.69135000
 H                  0.80015200    1.97675200    4.24471000
 H                 -0.68090800    1.80279200    3.23281200
 H                  1.88522400   -2.17547900    5.88940900
 C                 -0.18213400   -1.99558400    6.55228500
 H                  0.74445400   -3.03425400    4.85274700
 H                  0.20654900    0.00810700    7.16504100
 H                 -1.46726800   -0.50247500    7.46783700
 C                 -1.29480500   -3.02442300    6.40309100
 H                  0.33135400   -2.25630600    7.48652100
 C                 -1.31722100   -4.09745900    7.21146700
 C                 -2.34341300   -2.84019900    5.33539300
 H                 -2.08232700   -4.86816200    7.11502500
 H                 -0.56543800   -4.24152600    7.98749500
 H                 -2.97742200   -1.97181700    5.56424900
 H                 -1.88732000   -2.64589400    4.35928000
 H                 -2.99234400   -3.72196300    5.26812900
 Br                 2.89867200    0.56220800    5.93079100

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        
****
Br     0 
S   2   1.00
      1.1590000             -3.0378769        
      0.7107000              3.3703735        
S   1   1.00
      0.1905000              1.0000000        
P   2   1.00
      2.6910000             -0.1189800        
      0.4446000              1.0424471        
P   1   1.00
      0.1377000              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        
BR     0
BR-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000        
2     41.0585380           -134.9268852        
2      8.7086530            -41.9271913        
2      2.6074661             -5.9336420        
s-ul potential
  4
0     54.1980682              3.0000000        
1     32.9053558             27.3430642        
2     13.6744890            118.8028847        
2      3.0341152             43.4354876        
p-ul potential
  5
0     54.2563340              5.0000000        
1     26.0095593             25.0504252        
2     28.2012995             92.6157463        
2      9.4341061             95.8249016        
2      2.5321764             26.2684983        
d-ul potential
  5
0     87.6328721              3.0000000        
1     61.7373377             22.5533557        
2     32.4385104            178.1241988        
2      8.7537199             76.9924162        
2      1.6633189              9.4818270         


