%chk=TS-CHO-Froz.chk
%nprocshared=16
%mem=80GB
#p opt=(modredundant,noeigentest) iop(1/8=1) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone)

Dimer

0 1
 Al                 1.29154400   12.35474700    2.53026700
 N                  0.61364500   13.69116200    0.96534900
 O                  2.87875900   12.21113100    1.71387500
 O                  0.07246400   11.15038600    2.00160200
 O                  0.93379300   13.62080200    3.73311000
 C                  1.75800100   14.52874500    0.51718400
 H                  2.14375200   15.04984000    1.39765600
 H                  1.38952100   15.29166400   -0.18022400
 C                  2.85249700   13.73050800   -0.12761800
 C                  3.35068400   12.59831100    0.53025400
 C                  4.37335300   11.84557300   -0.08033000
 C                  4.87575700   12.25644700   -1.30929700
 H                  5.66616500   11.66858200   -1.77083500
 C                  4.39615100   13.38812500   -1.97408000
 C                  3.37359700   14.10581100   -1.36459000
 H                  2.96323300   14.98267500   -1.85923800
 C                  0.09061500   12.91634000   -0.19076000
 H                  0.89846200   12.26930800   -0.54187300
 H                 -0.15235500   13.61067900   -1.00479900
 C                 -1.10782600   12.08124800    0.15355100
 C                 -1.03483500   11.22104100    1.25258200
 C                 -2.13056100   10.40245100    1.57597600
 C                 -3.26993200   10.46798100    0.78180700
 H                 -4.11606200    9.83196800    1.03225600
 C                 -3.36719100   11.32580600   -0.31752400
 C                 -2.27139400   12.13000900   -0.61211200
 H                 -2.31573400   12.81461600   -1.45536600
 C                 -0.46637700   14.57745000    1.47655000
 H                 -1.27488700   13.93063900    1.82876400
 H                 -0.86119100   15.17244100    0.64309200
 C                 -0.01854200   15.47977300    2.58823200
 C                  0.65530300   14.92018200    3.67981500
 C                  1.04921800   15.74981100    4.74803900
 C                  0.75859000   17.10749700    4.68784100
 H                  1.06800300   17.74333000    5.51456200
 C                  0.09470200   17.68502700    3.60135100
 C                 -0.28170800   16.84824100    2.55673600
 H                 -0.79163800   17.26417600    1.69133200
 C                 -2.04072000    9.49606500    2.77096300
 H                 -2.84844700    8.76053500    2.76800600
 H                 -1.07879700    8.97945000    2.80048400
 H                 -2.10695500   10.06985800    3.70230000
 C                  1.77490800   15.14255400    5.91475000
 H                  2.68802300   14.63552000    5.58879500
 H                  2.04443700   15.90518600    6.64896100
 H                  1.16021400   14.38613700    6.41245500
 C                 -0.20093100   19.16297800    3.57571000
 H                 -0.91484500   19.44071300    4.35815400
 H                  0.70546500   19.75338900    3.74086800
 H                 -0.62759800   19.46388900    2.61586900
 C                 -4.62134100   11.36469800   -1.15322700
 H                 -4.79217200   10.40793800   -1.65738600
 H                 -5.50372100   11.56835100   -0.53876700
 H                 -4.56128200   12.13981700   -1.92093300
 C                  4.88044500   10.61291600    0.61021500
 H                  5.60683100   10.08183700   -0.00888800
 H                  5.35362000   10.85653000    1.56663600
 H                  4.05259100    9.93490800    0.83424300
 C                  4.96727400   13.79989200   -3.30682900
 H                  4.84874700   13.00905200   -4.05459800
 H                  4.47410700   14.69700800   -3.68824000
 H                  6.03825500   14.01378200   -3.23158200
 O                  1.40385700    9.08587400    3.64740300
 H                  2.56710800    7.98794200    1.87378800
 C                  1.99442500   10.02750400    4.15347000
 O                  2.95269500    9.73275000    5.11833100
 O                  1.90775100   11.26470800    3.95986600
 C                  3.04960000    8.36886700    5.36730500
 C                  3.55730400    7.54496300    4.29705700
 H                  2.16817900    7.93265700    5.84717100
 O                  3.23218100    7.33318100    2.20408700
 C                  4.17551900    7.98343500    3.03725500
 H                  3.52973600    6.47028900    4.46351600
 H                  4.20746800    9.06488500    2.91262600
 O                  1.53452300    8.95151100    0.91995000
 H                  1.84969200    9.49419300    0.19295800
 H                  1.05067900    9.56018200    1.50665500
 C                  4.33967281    7.92188678    6.07970996
 C                  5.24023315    7.07035204    3.67307203
 H                  6.11803429    7.64280116    3.88909786
 H                  5.11557081    8.63460041    5.89283681
 H                  4.16134100    7.85666346    7.13272643
 H                  5.48682279    6.28240317    2.99246192
 C                  5.30531745    6.32901164    5.50883720
 H                  6.29765787    6.27419938    5.90526640
 H                  4.73600539    5.42984355    5.61965469
 
 X 65 F
 X 63 F
 X 66 F
 X 68 F
 X 69 F
 X 72 F
 X 71 F
 X 64 F





