%chk=LO-int1b-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-int1b-trans-solv

-1 1
 N                 -0.55590600   -1.81967200   -0.49030800
 O                  1.23259700   -0.81457600    1.43146100
 O                 -1.85329100   -0.05803100    1.22146700
 O                 -0.91110300   -3.05434300    1.98428500
 C                  2.12911700   -0.85449200    0.44544700
 C                  3.32285800   -0.08802000    0.56159300
 C                  4.25541600   -0.11780600   -0.47795000
 C                  4.06426100   -0.87125400   -1.64822500
 C                  2.88678800   -1.61710900   -1.74631500
 C                  1.93211600   -1.63111900   -0.72094500
 H                  4.52325200    1.25904400    1.74071600
 H                  5.16494100    0.47759700   -0.37349500
 H                  4.74626700   -1.43680900   -3.62296900
 H                  2.70027700   -2.21510500   -2.64059300
 H                 -3.49282400    1.86827700    2.27429900
 C                 -1.14854400   -4.14399500    1.26296500
 C                 -1.55175800   -4.07859300   -0.09219800
 C                 -1.77767100   -5.25484700   -0.81773200
 C                 -1.63091300   -6.51807300   -0.23659800
 C                 -1.21210100   -6.56971000    1.10401900
 C                 -0.96001700   -5.42221500    1.85905100
 C                 -0.69404000   -0.59392300   -1.33366000
 H                 -2.07351500   -5.17510500   -1.86579500
 H                 -1.15304600   -8.55082300   -0.83143800
 H                 -1.06302400   -7.54360300    1.57537300
 H                  0.49897500   -4.97903100    3.38270600
 C                 -2.49772900    0.34784300    0.13681700
 C                 -2.01496700    0.10105600   -1.16858700
 C                 -2.75393000    0.52337900   -2.28107000
 C                 -3.96230300    1.21420700   -2.14329500
 C                 -4.42480600    1.46335600   -0.83846600
 C                 -3.72648000    1.04600700    0.29559300
 C                  0.72040500   -2.51176500   -0.83422300
 H                 -2.36846900    0.30667600   -3.27959400
 H                 -4.34481300    1.25546600   -4.27382300
 H                 -5.36944800    1.99492000   -0.70290200
 C                 -1.71293900   -2.73461100   -0.74275900
 H                 -2.60536300   -2.21968100   -0.36799500
 H                 -1.84244700   -2.85704200   -1.83171400
 H                  0.64519200   -2.91688800   -1.85816400
 H                  0.13060800    0.07187300   -1.05128900
 H                 -0.54141600   -0.86912500   -2.39177700
 H                  0.80785700   -3.36821100   -0.15651200
 C                 -4.74213700    1.69055500   -3.34817400
 H                 -5.80420200    1.41478100   -3.27819000
 H                 -4.70072600    2.78567500   -3.45483300
 C                  3.55664400    0.74391100    1.79499800
 H                  2.76949400    1.49708300    1.92315100
 H                  3.54178900    0.13675200    2.70779400
 C                  5.10018200   -0.87517300   -2.74950100
 H                  5.34142700    0.14460800   -3.08325100
 H                  6.04301400   -1.33665900   -2.41886900
 C                 -0.46292100   -5.49810600    3.27781300
 H                 -1.14694700   -4.99885500    3.97136600
 H                 -0.33538900   -6.53949800    3.59764900
 C                 -1.91900600   -7.78365800   -1.01213800
 H                 -2.88843800   -8.22323500   -0.72963600
 H                 -1.95044200   -7.58937300   -2.09179700
 C                 -4.22765600    1.29550200    1.69331900
 H                 -5.18029900    1.83971500    1.68341300
 H                 -4.36030100    0.34928900    2.23460600
 Al                -0.54393100   -1.27153900    1.67978100
 O                 -0.68806600   -0.90046500    3.45813600
 C                 -0.05166000   -0.03275900    4.35870300
 C                  1.23737300   -0.82305800    4.64243500
 C                 -0.94364400    0.10430000    5.62923000
 C                  0.19480000    1.34610100    3.73251700
 H                  1.82299000   -0.90211700    3.72899800
 C                  0.98175700   -2.17272800    5.28437000
 H                 -0.96394500    1.15501100    5.94849100
 H                 -1.95527200   -0.14811700    5.29707600
 C                 -0.51306400   -0.74310800    6.84055700
 H                  0.79087100    1.24004200    2.82225400
 H                  0.71316600    2.01727400    4.42670400
 H                 -0.77636500    1.77720500    3.46084800
 H                  1.93188900   -2.65914600    5.52736800
 C                  0.05201000   -2.15574900    6.53971100
 H                  0.51222000   -2.76659900    4.49265200
 H                  0.27473100   -0.19644100    7.37015900
 H                 -1.35240600   -0.84097200    7.54466700
 C                 -1.01834300   -3.22921700    6.42585800
 H                  0.67048100   -2.42361700    7.40614400
 C                 -0.91400800   -4.36951500    7.12767600
 C                 -2.17298600   -2.97479000    5.49082400
 H                 -1.65385100   -5.16500500    7.03703600
 H                 -0.07680600   -4.54563200    7.80361200
 H                 -2.81690300   -2.17827600    5.89122500
 H                 -1.82343800   -2.62310900    4.51236200
 H                 -2.78809500   -3.87416100    5.36640800
 Br                 2.64994100    0.25985000    5.85686000
   
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        


