%chk=Prod-Isom.chk %nprocshared=12 %mem=22GB #p opt=(modredundant,noeigentest) iop(1/8=10) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone) IC -1 1 O 1.96231390 8.85282628 -5.66060451 C 2.35255000 9.76556900 -4.62486800 C 3.85161900 9.98768500 -4.74366200 H 2.10739337 9.32902745 -3.65738975 H 1.80951671 10.70435991 -4.75728481 H 4.18887400 10.72661900 -4.01905400 C 4.67447200 8.70552700 -4.69887300 H 4.17627000 7.88507400 -4.18563000 H 5.67042700 8.86019800 -4.28395400 O 4.80614800 8.37054000 -6.09161600 C 4.15692624 9.36417695 -6.64741615 O 4.11990200 10.47283900 -6.06777300 O 4.23023836 9.41417834 -7.78557486 B 11 1 S 10 -0.076