%chk=LO-ts2b2-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-ts2b2-trans-solv

-1 1
 N                  1.58868900   12.31421200   -0.23155200
 O                  3.56335100   10.40901800   -0.23438200
 O                  1.16720200    9.65098700   -1.54623500
 O                  1.66724900   11.95978100   -3.00536600
 C                  2.67740800   13.03718100    0.51050100
 H                  3.28812400   13.52850700   -0.26056900
 H                  2.21609900   13.83823800    1.11165800
 C                  3.51833300   12.16076800    1.39775800
 C                  3.94678700   10.89531200    0.92925800
 C                  4.79973300   10.10932900    1.75561900
 C                  5.18008800   10.59903900    3.00407700
 H                  5.83432100    9.98520300    3.62735000
 C                  4.74650000   11.84689200    3.49058500
 C                  3.91125700   12.60732800    2.66685600
 H                  3.55531000   13.57966800    3.01435600
 C                  0.78031700   11.46550000    0.70774800
 H                  1.48059000   10.77261900    1.18251300
 H                  0.36897100   12.11399900    1.49768300
 C                 -0.33149900   10.70544600    0.03292700
 C                 -0.05573600    9.80372300   -1.03068300
 C                 -1.12774200    9.01984400   -1.54283700
 C                 -2.41233700    9.18126600   -1.02055500
 H                 -3.21927200    8.57350800   -1.43547300
 C                 -2.70464700   10.09511500    0.00463900
 C                 -1.64131200   10.84312500    0.51489100
 H                 -1.82500100   11.55414200    1.32280900
 C                  0.68907800   13.33224600   -0.87480700
 H                 -0.16191900   12.76839400   -1.27175300
 H                  0.32172900   14.01569100   -0.09183600
 C                  1.36490800   14.07573600   -1.98593300
 C                  1.82284000   13.28088200   -3.06286800
 C                  2.43294200   13.91220200   -4.17771400
 C                  2.56169800   15.30401400   -4.16924000
 H                  3.04457100   15.78528200   -5.02284100
 C                  2.11719400   16.10576800   -3.10099800
 C                  1.52178600   15.46567100   -2.00757800
 H                  1.16773200   16.05580600   -1.15945900
 Al                 2.46678400   10.94910800   -1.63809900
 C                  4.85927400   10.01941900   -2.99985400
 O                  4.01535400   10.95416700   -2.71326100
 O                  5.99580600   10.14251500   -3.42218500
 O                  4.25476300    8.77260900   -2.79259900
 C                  4.81269900    7.55601100   -3.37100600
 C                  3.60297800    6.62310300   -3.13738700
 C                  5.06422800    7.71708600   -4.87996300
 C                  2.35791300    7.06130600   -3.88524800
 C                  3.82022000    8.23458600   -5.61148400
 H                  5.90328800    8.40252300   -5.02115600
 H                  5.35361200    6.73293200   -5.27038900
 C                  2.59278700    7.32811600   -5.38928700
 H                  1.57117600    6.30902300   -3.76572200
 H                  2.01351700    7.97099100   -3.38121200
 Cl                 4.05457500    4.84166900   -3.65566300
 C                 -4.11588800   10.26739500    0.51866800
 H                 -4.76620000   10.74492300   -0.23023800
 H                 -4.57489300    9.30138800    0.77372200
 H                 -4.13540000   10.89402400    1.41909300
 C                 -0.85278500    8.02391100   -2.63616100
 H                 -0.42433800    8.50991500   -3.51893000
 H                 -0.11822700    7.27782000   -2.30956300
 H                 -1.77005900    7.50288100   -2.93560500
 C                  5.25656800    8.77459700    1.22976500
 H                  4.39708700    8.12716100    1.00912100
 H                  5.79008400    8.89653800    0.27833400
 H                  5.91297600    8.26654300    1.94702700
 C                  2.95552000   13.05451900   -5.29956800
 H                  3.70300300   12.34946300   -4.91545200
 H                  2.14989800   12.44892200   -5.73589500
 H                  3.40655000   13.66666600   -6.09047000
 C                  2.27838800   17.60899600   -3.14416100
 H                  3.31395900   17.89795100   -3.37459200
 H                  1.63782200   18.06694600   -3.91361800
 H                  2.01251200   18.06335100   -2.18136800
 C                  5.17867800   12.34085300    4.85280200
 H                  6.26528900   12.51045500    4.89931100
 H                  4.68633500   13.28871100    5.10421000
 H                  4.93278100   11.61779500    5.64465500
 H                  3.59866900    9.25019300   -5.26596000
 C                  6.06140300    7.13518700   -2.59990900
 H                  6.81189900    7.92409000   -2.69257100
 H                  5.81671000    6.99782300   -1.53998900
 H                  6.46048000    6.19541700   -2.99487800
 H                  3.41344500    6.51845200   -2.06785300
 H                  4.02535400    8.30673100   -6.68892300
 H                  2.80175100    6.35648800   -5.85871600
 C                  1.32400200    7.88752600   -6.01194300
 C                  0.49685900    7.09337800   -6.70861000
 H                 -0.43668700    7.46826200   -7.12799600
 H                  0.72687600    6.04055100   -6.87177000
 C                  1.02346900    9.35192400   -5.79642100
 H                  1.17944300    9.67007500   -4.75860000
 H                  1.69128100    9.97713400   -6.40535400
 H                 -0.00846700    9.58951500   -6.07809600
   
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        


