%chk=TS-Isom.chk
%nprocshared=8
%mem=22GB
#p opt=(noeigentest,modredundant) freq=noraman iop(1/8=1) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone)

Dimer

0 1
 Al                 2.80989400   10.71931000    1.74765500
 N                  1.91591600   11.93275500    0.27006000
 O                  4.40600700   10.92218200    0.99194800
 O                  1.68665100    9.38618600    1.38175700
 O                  2.12037100   12.06235900    3.02352200
 C                  2.86422700   13.01007500   -0.14855900
 H                  3.11816600   13.58473100    0.74922500
 H                  2.34221700   13.68950600   -0.83484000
 C                  4.11774500   12.48432000   -0.79025800
 C                  4.83213700   11.45979800   -0.15440200
 C                  6.02174200   10.97559800   -0.73330500
 C                  6.46306100   11.53664900   -1.92793600
 H                  7.38188500   11.15780000   -2.37377500
 C                  5.76371500   12.55832200   -2.58019100
 C                  4.58499200   13.01414900   -1.99443900
 H                  4.01042400   13.79940500   -2.48133000
 C                  1.62578000   11.06145300   -0.90956300
 H                  2.56787500   10.58379900   -1.19691300
 H                  1.31817300   11.70136900   -1.74623400
 C                  0.58213400   10.01578500   -0.64182900
 C                  0.69455100    9.21432100    0.50325600
 C                 -0.26254100    8.20660400    0.73960900
 C                 -1.29561300    8.03012500   -0.17826000
 H                 -2.03151600    7.25000800    0.00962100
 C                 -1.42513300    8.82394200   -1.32408600
 C                 -0.47408200    9.81953900   -1.53151600
 H                 -0.54805900   10.46153800   -2.40898300
 C                  0.63599400   12.54429300    0.72933800
 H                  0.00140100   11.73606300    1.10471500
 H                  0.12770200   12.98551700   -0.13714300
 C                  0.81633100   13.59579800    1.78825900
 C                  1.55953200   13.32282600    2.93169900
 C                  1.78577400   14.29033300    3.91614600
 C                  1.18399000   15.53458200    3.73539200
 H                  1.34445600   16.29775600    4.49423700
 C                  0.40722600   15.84298200    2.61603000
 C                  0.25093700   14.86080000    1.64070800
 H                 -0.32195700   15.07548300    0.74180800
 O                  2.87293900   10.99533600    5.25313300
 C                  2.57681700    9.59322900    5.39871100
 C                  3.91894500    9.94815000    4.91661400
 H                  2.45149000    9.28392600    6.43602000
 H                  1.83882800    9.20831600    4.70287200
 C                 -0.14804100    7.35741700    1.97562700
 H                  0.82782300    6.86150300    2.02881900
 H                 -0.23955000    7.96357100    2.88516200
 H                 -0.92698600    6.58906200    1.99842100
 C                  2.66073500   14.02311900    5.11109300
 H                  2.20766300   13.30355100    5.80133400
 H                  3.63247600   13.61404900    4.81282000
 H                  2.83763200   14.95125900    5.65976300
 C                 -0.22301500   17.20421200    2.46844300
 H                 -0.98809500   17.36923300    3.23634400
 H                  0.52239100   17.99998300    2.57735800
 H                 -0.70044900   17.31759400    1.49059600
 C                 -2.55666600    8.59589900   -2.29588700
 H                 -2.45871800    7.62975100   -2.80629800
 H                 -3.52763500    8.59339100   -1.78700900
 H                 -2.58202100    9.37508200   -3.06430900
 C                  6.77206400    9.86695900   -0.04663600
 H                  7.14808200   10.18729600    0.93287000
 H                  6.12252700    9.00285700    0.13446300
 H                  7.62598500    9.53896300   -0.64766800
 C                  6.27592200   13.13758100   -3.87577000
 H                  7.24703600   13.62911000   -3.73960000
 H                  6.41268300   12.36043200   -4.63731000
 H                  5.57989500   13.88129600   -4.27930100
 H                  4.53079000   10.05435700    5.85830600
 C                  4.68888200    9.72531500    3.73111600
 H                  5.47915700   10.45943300    3.52629000
 H                  5.03450600    8.70137500    3.52808300
 O                  3.44314100   10.04792600    3.29359500
 H                  2.37396900   11.72028600    3.95870400
 
 B 41 72 F





