%chk=Guess-Isom.chk
%nprocshared=8
%mem=20GB
#p opt=(ts,calcfc,noeigentest) iop(1/8=1) freq=noraman wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone)

Dimer

0 1
 Al                 2.42217500   10.79292000    1.50503300
 N                  1.93657800   12.01627800   -0.14313000
 O                  3.57948300   12.10491900    2.07894200
 O                  1.67253000    9.39719800    0.60977300
 O                  1.03584700   11.24421900    2.60813000
 C                  2.67461300   13.31235900   -0.15309800
 H                  2.27740100   13.90424600    0.67488600
 H                  2.44914500   13.84128700   -1.08863000
 C                  4.14934900   13.13220600    0.04004000
 C                  4.53459000   12.51244500    1.24206600
 C                  5.90873700   12.35851800    1.52474000
 C                  6.83472500   12.82771000    0.59291200
 H                  7.89545100   12.70237000    0.80963800
 C                  6.46365400   13.43958200   -0.61053300
 C                  5.10154600   13.58124700   -0.87169700
 H                  4.77126700   14.05380500   -1.79575400
 C                  2.22832800   11.30409700   -1.42194900
 H                  3.29602600   11.05207900   -1.39793100
 H                  2.08270100   12.00772700   -2.25279300
 C                  1.39479300   10.07502000   -1.65359500
 C                  1.18610300    9.17440500   -0.59562800
 C                  0.42396100    8.00603700   -0.82869000
 C                 -0.08667300    7.77296700   -2.10094000
 H                 -0.66773800    6.86680800   -2.27136000
 C                  0.10830000    8.66426200   -3.16472300
 C                  0.84792700    9.81657600   -2.91187000
 H                  1.00921400   10.53809600   -3.71194400
 C                  0.47599000   12.28697600   -0.01608500
 H                 -0.03937300   11.32466800   -0.06416600
 H                  0.15116500   12.87660800   -0.88391300
 C                  0.10707700   12.99974600    1.25814600
 C                  0.38016100   12.41619500    2.51320800
 C                 -0.08284700   13.07590400    3.67487500
 C                 -0.74664400   14.29505600    3.54724100
 H                 -1.08837900   14.79093300    4.45491800
 C                 -0.98726400   14.90358400    2.31406200
 C                 -0.55086100   14.22860500    1.17898900
 H                 -0.72666800   14.66264000    0.19591800
 O                  2.46266200    8.92409300    3.42062800
 C                  2.49640000    9.87327200    5.58110500
 C                  2.17622500    8.61447300    4.77470700
 H                  3.33470200   10.41412800    5.13818600
 H                  1.62855100   10.52380300    5.59040100
 C                  0.18760800    7.05835200    0.31485300
 H                  1.13361700    6.69363300    0.73239700
 H                 -0.34116300    7.55467000    1.13791000
 H                 -0.40497800    6.19425200   -0.00291400
 C                  0.12015500   12.48678100    5.04417300
 H                 -0.19260500   11.43912000    5.08276300
 H                  1.17209800   12.52854500    5.34787400
 H                 -0.45959000   13.04172700    5.78865800
 C                 -1.71486400   16.22139600    2.22342300
 H                 -2.78869800   16.09992800    2.41434700
 H                 -1.33604400   16.93984400    2.95934000
 H                 -1.60574500   16.66900800    1.23006500
 C                 -0.46880400    8.37645400   -4.52897200
 H                 -0.03049500    7.47235000   -4.97012300
 H                 -1.55290300    8.21596400   -4.48312300
 H                 -0.28346500    9.20427900   -5.22130300
 C                  6.35255000   11.70340800    2.80425900
 H                  6.14544100   12.34102300    3.67159500
 H                  5.82575100   10.75792400    2.96459400
 H                  7.42991300   11.50566300    2.78779600
 C                  7.50939700   13.91770200   -1.58808800
 H                  8.20942900   14.61931600   -1.11854300
 H                  8.10548100   13.08425200   -1.98015800
 H                  7.05044100   14.42643200   -2.44221800
 H                  2.77631100    7.75819300    5.09579500
 C                  0.71043400    8.22459100    4.78706300
 H                  0.60266900    7.31004400    4.18548200
 H                  0.41998300    7.98774500    5.81463400
 O                 -0.14172500    9.24260600    4.31831800
 H                  0.30148000    9.74958100    3.60736200
 O                  2.81683100    9.59024700    6.96607800
 C                  4.13439300    9.00967600    7.10971800
 H                  4.09572600    8.36390500    7.98875000
 H                  4.33976200    8.39321500    6.23202700
 Al                 2.05762700   11.03831500    8.18083800
 O                  3.08392600   10.23154400    9.58800900
 O                  3.02393500   12.17792900    7.26433500
 O                  0.44935000   10.44498300    7.82296100
 C                  2.92470300   10.24857000   10.99162200
 C                  3.20837900   13.50789800    7.38290300
 C                 -0.76854900   10.97676100    8.06920600
 C                  1.94164100   11.04865400   11.56098700
 C                  3.78474800    9.45267900   11.75202900
 C                  2.96198700   14.17007700    8.59228800
 C                  3.64679500   14.23216200    6.26053800
 C                 -0.91692200   12.27178200    8.58682600
 C                 -1.91400000   10.19879300    7.81771900
 C                  0.91942300   11.82430900   10.77173600
 C                  1.83908700   11.05702700   12.95420400
 C                  3.63790800    9.49316400   13.13620700
 C                  4.84461000    8.59383000   11.11611800
 C                  2.51227600   13.39696400    9.80228400
 C                  3.14059000   15.55183200    8.67373200
 C                  3.82927700   15.60708000    6.38716700
 C                  3.90135300   13.52559400    4.95906300
 C                  0.28089400   13.14340300    8.84054200
 C                 -2.19186600   12.78552000    8.83068400
 C                 -3.16847500   10.75100900    8.06392400
 C                 -1.78184500    8.81015200    7.25985400
 N                  1.41243800   12.42700200    9.50783600
 H                  0.09107000   11.15683000   10.51784700
 H                  0.50687400   12.62345600   11.39898100
 C                  2.67528900   10.29009300   13.75902200
 H                  1.07801000   11.68332300   13.41286200
 H                  4.29778200    8.87919500   13.74460700
 H                  4.46319100    8.04293000   10.24973600
 H                  5.69953000    9.19658700   10.78822100
 H                  5.22000300    7.86416000   11.83769700
 H                  3.34696800   12.82705800   10.22446100
 H                  2.16308400   14.08674400   10.57982800
 C                  3.58276100   16.29241500    7.58091500
 H                  2.92908400   16.05377600    9.61596400
 H                  4.17107700   16.16609400    5.51733900
 H                  4.40284300   12.56757000    5.11936000
 H                  2.97731600   13.30289900    4.41483100
 H                  4.52292700   14.13661800    4.29776100
 H                  0.66418400   13.54271600    7.89600400
 H                  0.00037900   14.00139400    9.46317500
 C                 -3.33854700   12.04544100    8.56291700
 H                 -2.28142000   13.79056700    9.23866600
 H                 -4.04941200   10.14443100    7.85953800
 H                 -1.54063400    8.85428300    6.19242800
 H                 -0.98208000    8.25305800    7.75793600
 H                 -2.71794000    8.25514900    7.37606600
 C                  2.55807200   10.31761100   15.26050300
 C                  3.80304900   17.78145500    7.67368900
 C                 -4.71654300   12.61017500    8.79853800
 H                  2.43600600    9.30665600   15.66462500
 H                  3.46028400   10.74198000   15.71582000
 H                  1.70279700   10.91874700   15.58245300
 H                  4.87203800   18.02725800    7.64927900
 H                  3.33210100   18.30691300    6.83524400
 H                  3.39034100   18.18872000    8.60213900
 H                 -5.25373400   12.75155700    7.85288900
 H                 -5.32468800   11.94056900    9.41771600
 H                 -4.66666500   13.58132600    9.30090100
 C                  5.22337100   10.03747300    7.22401100
 C                  6.38274400    9.72882600    8.05761000
 O                  5.37363300   10.64680700    8.52690300
 H                  5.32909800   10.74593000    6.40748500
 H                  6.42433300    8.77989200    8.58635100
 H                  7.33434100   10.20539600    7.84408500
 H                  4.06545500   10.28585200    9.34191500
 C                  3.77978200    8.95844800    3.02010200
 O                  3.87358200    9.58467600    1.91433400
 O                  4.66112900    8.44201600    3.69195400
 

 






