%chk=Scan-FC-2Ep.chk
%nprocshared=12
%mem=20GB
#p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone)

IC

0 1
 C                  2.82687000   10.01526600    4.30630600
 C                  2.12958100    8.90453900    4.93119400
 H                  2.68919000   11.02432100    4.70630800
 C                  1.52898500    9.05119900    6.31933900
 H                  1.30265000    8.07240700    6.75147000
 H                  2.21968500    9.58917900    6.96607400
 O                  0.30987700    9.82663500    6.31888200
 C                 -0.27036800    9.73692300    5.11965200
 O                  0.27019600    9.09568800    4.24315800
 O                 -1.39220500   10.40251500    5.00625400
 H                 -1.62473400   10.85778800    5.86414100
 O                 -2.09752500   11.64596100    7.25151100
 C                 -1.79794100   11.00436900    8.50269000
 C                 -1.05535900   12.19137400    8.08689300
 H                 -1.31409100   10.03557800    8.39876600
 H                 -0.05123300   12.08289300    7.68631100
 H                 -1.30118100   13.15673400    8.52293800
 C                 -2.89614500   11.08785800    9.52886400
 H                 -3.67398700   10.35120200    9.28404200
 H                 -3.35262300   12.08760200    9.48827000
 O                 -2.30404000   10.82297200   10.78594900
 H                 -3.01926700   10.70694200   11.42491100
 H                  2.99249800    9.99181900    3.22720400
 H                  2.02138400    7.97532900    4.39364500
 O                  3.62241900    9.14509100    5.08383500
 H                  4.93785342    9.28949461    4.68685365
 O                  5.86538197    9.47434693    4.52217093
 C                  6.67362275    8.54364065    5.24703827
 H                  6.48433237    8.64746596    6.29503134
 H                  6.43437542    7.54745839    4.93836106
 C                  8.16080940    8.82566877    4.96360222
 C                  9.07874215    7.74715865    4.60716865
 O                  9.05202106    8.29665376    5.96000675
 H                  8.37509373    9.87392568    4.68440802
 H                  8.72907487    6.70084866    4.53181653
 H                 10.01119984    7.95160947    4.04910749
 
 B 2 9 S 6 -0.065

 

   
     


