%chk=EnsembleBnN-OCC.chk %nprocshared=12 %mem=22GB #p opt=(noeigentest) iop(1/8=1) freq=noraman b97d3/6-311G** nosymm scrf=(smd,solvent=butanone) IC 0 1 O 2.75205400 9.19633900 -5.63941800 C 3.40514800 8.82306400 -4.51448700 C 4.88808600 8.56532200 -4.78034500 H 3.03177700 7.87565100 -4.04796700 H 3.37935900 9.57644300 -3.68992200 H 5.41654000 8.19985300 -3.89785700 C 5.11240200 7.69281000 -6.01663100 H 4.19061300 7.20784800 -6.32874000 H 5.92063700 6.96833100 -5.90004400 O 5.48612800 8.62847700 -7.03754600 C 5.66431900 9.83760800 -6.49555800 O 5.51857400 9.80820800 -5.17261300 O 5.96992900 10.81045100 -7.12419100 N 0.27607200 8.82545400 -5.52634000 C -0.01202800 7.43652300 -5.98097700 H -0.22068700 9.50276600 -6.10438000 C 0.79595600 6.44618800 -5.18555500 H -1.08246400 7.25905500 -5.87305900 H 0.24948800 7.38856400 -7.03708800 C 1.89188100 5.81049900 -5.76183600 C 0.48744600 6.19418000 -3.84892400 C 2.67669900 4.94163100 -5.01281300 H 2.13654000 6.00574800 -6.80017500 C 1.27146600 5.32734600 -3.09673400 H -0.36946600 6.68199700 -3.39278200 C 2.37018400 4.70155900 -3.67781900 H 3.53255400 4.45823100 -5.47104500 H 1.02562000 5.13988000 -2.05734500 H 2.98479900 4.02829900 -3.09044200 H -0.04115100 8.96397900 -4.56722600 H 1.26007700 9.00430200 -5.56834200