%chk=Guess-Isom.chk
%nprocshared=12
%mem=22GB
#p opt=(calcfc,ts,noeigentest) freq=noraman iop(1/8=1) wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone)

IC

0 1
 Al                 2.51188400   10.96830800    1.72329700
 N                  1.78468800   12.04031100    0.12407100
 O                  4.18181900   11.03174500    1.16209300
 O                  1.62196200    9.47436300    1.31859000
 O                  1.68044800   11.94234700    2.93929200
 C                  2.78810900   13.06819200   -0.27431800
 H                  2.94315900   13.71511200    0.59444800
 H                  2.35671300   13.68675100   -1.06952200
 C                  4.10023700   12.49172800   -0.72590200
 C                  4.73814600   11.51398300    0.04710800
 C                  5.99216600   11.01942600   -0.35510900
 C                  6.56741700   11.51435400   -1.51928000
 H                  7.53635600   11.12690700   -1.82589900
 C                  5.94216200   12.48116300   -2.31143100
 C                  4.70309800   12.95296800   -1.89523900
 H                  4.18544100   13.70176600   -2.48920100
 C                  1.54355200   11.10612700   -1.01382000
 H                  2.50082400   10.63268300   -1.24831100
 H                  1.24398200   11.69259900   -1.88985900
 C                  0.51300700   10.05310600   -0.71549800
 C                  0.62753400    9.27715500    0.44451200
 C                 -0.31862400    8.27101000    0.70736500
 C                 -1.34937500    8.06573800   -0.20225600
 H                 -2.08053400    7.28796200    0.00556700
 C                 -1.48471000    8.82994300   -1.36444200
 C                 -0.54234700    9.82506200   -1.59740800
 H                 -0.62306200   10.44376800   -2.48734600
 C                  0.50913400   12.71980400    0.48991800
 H                 -0.21135400   11.93598800    0.73764900
 H                  0.13074800   13.25018600   -0.39146800
 C                  0.64818100   13.66176500    1.65152100
 C                  1.21578900   13.19298000    2.84244000
 C                  1.28945200   14.04222900    3.96061900
 C                  0.80039000   15.33850300    3.84907700
 H                  0.86182000   15.99383900    4.71499300
 C                  0.24390200   15.83117400    2.66511300
 C                  0.18169500   14.97285600    1.57326500
 H                 -0.24502200   15.32299700    0.63695600
 O                  3.87400753   11.59362123    4.56098923
 C                  3.89259466   10.29604319    5.14919230
 C                  4.69641900    9.93947600    3.96730600
 H                  4.39333987   10.42222669    6.10660795
 H                  2.84625343   10.01159052    5.20258799
 C                 -0.19289900    7.46073900    1.96638800
 H                  0.77628100    6.95527200    2.01837800
 H                 -0.26401800    8.09857900    2.85360800
 H                 -0.97835400    6.70434300    2.02522700
 C                  1.89586600   13.52449400    5.23370500
 H                  1.30164500   12.70288900    5.64665300
 H                  2.89629500   13.12488600    5.05005800
 H                  1.95760900   14.31287600    5.98722900
 C                 -0.25856500   17.24986300    2.58162800
 H                 -0.99400500   17.45949300    3.36441700
 H                  0.55734500   17.96981000    2.70329100
 H                 -0.73244100   17.44328900    1.61641100
 C                 -2.61442400    8.57247000   -2.32821300
 H                 -2.49541900    7.60711600   -2.83116900
 H                 -3.57949100    8.55178300   -1.81336000
 H                 -2.65965900    9.34506200   -3.09918200
 C                  6.66669500    9.96507000    0.47604200
 H                  6.71867600   10.26387800    1.52670000
 H                  6.11233800    9.02114100    0.44187800
 H                  7.68032700    9.77457200    0.11651300
 C                  6.59872200   12.99076600   -3.56835800
 H                  7.51363900   13.54806700   -3.34187400
 H                  6.87861200   12.16817900   -4.23362700
 H                  5.93184200   13.65644200   -4.12137200
 H                  5.81469000    9.88690200    4.05676500
 C                  4.18958400    8.85486000    3.18649900
 H                  4.52899700    8.73548900    2.16145500
 H                  4.04447700    7.92546700    3.73183700
 O                  3.16642000    9.76829600    3.35084100
 H                  2.45034664    9.36139958    3.84406939
   

 
     


