%chk=LO-ts1a-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

LO-ts1a-trans-solv

-1 1
 N                 -0.30290500    0.05423700   -0.58931800
 O                  1.52619200   -0.78650300    1.37718700
 O                 -0.80279800    1.34586900    1.84385900
 O                 -1.47979000   -1.67124000    1.29031300
 C                  2.41131300   -0.84161000    0.37817300
 C                  3.79702500   -0.88381200    0.68974100
 C                  4.72267000   -0.90751000   -0.35594300
 C                  4.34083700   -0.89119300   -1.70859300
 C                  2.97313500   -0.86746700   -1.99326300
 C                  2.00854900   -0.85933400   -0.97611700
 H                  5.32299500   -0.98323800    2.21107300
 H                  5.78480600   -0.93676200   -0.10552000
 H                  4.90626200   -0.92384500   -3.79799000
 H                  2.63809400   -0.86555800   -3.03228100
 H                 -1.52416500    3.24396600    3.76294500
 C                 -2.14230400   -2.16135400    0.24419400
 C                 -2.28460400   -1.44110600   -0.96365200
 C                 -2.97168000   -2.01559700   -2.04177900
 C                 -3.54857100   -3.28609300   -1.95296400
 C                 -3.39979700   -3.98693000   -0.74286900
 C                 -2.70923300   -3.45935300    0.34974900
 C                  0.21730300    1.43743200   -0.83455100
 H                 -3.05827500   -1.44830700   -2.97057100
 H                 -4.02028200   -4.92653400   -3.29529200
 H                 -3.83083500   -4.98603200   -0.65259000
 H                 -1.45753800   -4.40913700    1.82550300
 C                 -1.09492900    2.40092100    1.08669400
 C                 -0.65245200    2.51563700   -0.25050100
 C                 -1.00969200    3.63780100   -1.00987300
 C                 -1.78427300    4.67172200   -0.47507000
 C                 -2.21414700    4.54221300    0.85748100
 C                 -1.89252100    3.43497100    1.64424800
 C                  0.54692400   -0.93739400   -1.31940900
 H                 -0.66871200    3.70065000   -2.04497800
 H                 -1.89568200    5.75107700   -2.34914800
 H                 -2.83010800    5.33056500    1.29485600
 C                 -1.71903600   -0.05148000   -1.06959300
 H                 -2.30329800    0.65419800   -0.46712100
 H                 -1.76508900    0.29699000   -2.11462800
 H                  0.40587400   -0.79323100   -2.40344800
 H                  1.22432700    1.46817400   -0.40021300
 H                  0.32898300    1.58779900   -1.92097500
 H                  0.14720200   -1.92804400   -1.07135900
 C                 -2.14205700    5.89424700   -1.28978200
 H                 -3.21479900    6.12399700   -1.22299300
 H                 -1.59905400    6.78630500   -0.94235200
 C                  4.23182900   -0.91685300    2.13176100
 H                  3.89988200   -0.02804400    2.68086100
 H                  3.79357600   -1.77299300    2.65978200
 C                  5.37853800   -0.89864700   -2.80819600
 H                  6.01890700   -0.00514000   -2.76735900
 H                  6.04153800   -1.77277500   -2.73261000
 C                 -2.52311600   -4.22229500    1.63417600
 H                 -2.87824900   -3.64665900    2.49631700
 H                 -3.04846400   -5.18458000    1.60407800
 C                 -4.31829500   -3.88537500   -3.10835000
 H                 -5.40209400   -3.88999600   -2.91553300
 H                 -4.15172900   -3.31815600   -4.03263700
 C                 -2.37047600    3.28783700    3.06489900
 H                 -3.02076700    4.12259700    3.35254600
 H                 -2.91762500    2.34522900    3.19591600
 Al                -0.24065400   -0.36122500    1.53866000
 O                 -0.27190300   -0.69540900    3.40876500
 C                  0.72583200   -1.32556200    4.26228500
 C                  0.57184700    0.05332600    4.72006200
 H                  1.64979600   -1.54201100    3.72800800
 C                  0.22897600   -2.47291400    5.10396600
 C                 -0.45467000    0.37941000    5.77266900
 C                  1.42763800    1.16480900    4.20010500
 Cl                 2.58450300   -0.55324800    6.74636900
 H                  1.08264300   -2.71681700    5.74957000
 C                 -0.98800600   -2.17272300    6.02383400
 H                  0.01145900   -3.33233900    4.45603200
 H                 -0.02956600    1.18434500    6.38330200
 H                 -1.32920900    0.79231000    5.25375000
 C                 -0.81594900   -0.79358000    6.69953700
 H                  1.96996100    0.85644600    3.30388700
 H                  2.14532300    1.39695800    4.99403000
 H                  0.81183200    2.04132200    3.96657400
 C                 -2.35087900   -2.44244800    5.38733500
 H                 -0.91050300   -2.91007100    6.83497800
 H                  0.02402300   -0.88760100    7.39813000
 H                 -1.72161900   -0.54509100    7.27182100
 C                 -2.91605500   -3.65166800    5.54449700
 C                 -3.05648200   -1.36704400    4.60260900
 H                 -3.87889300   -3.89493900    5.09516300
 H                 -2.42418300   -4.44070600    6.11400900
 H                 -3.23249900   -0.47993700    5.22783300
 H                 -2.44417200   -1.04881100    3.75481800
 H                 -4.02633300   -1.72408900    4.23542200
   
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        


