%chk=ts_propanediol_formation.chk
%mem=120GB
%nprocshared=24
#p opt=(ts,modredundant,calcall,noeigentest) freq b3lyp scrf=(smd,solvent=dichloroethane)
pop=full def2svp empiricaldispersion=gd3bj gfinput iop(6/7=3)
scf=(save,xqc)

Title Card Required

1 2
 C                 -1.34716200   -0.16621400   -0.00007800
 C                  0.00078400    0.61792600   -0.00284100
 C                  1.36828900   -0.12791100   -0.00150400
 F                 -2.33360200    0.71415100    0.07743100
 F                 -1.36583500   -0.97173600    1.04139900
 F                 -1.42574000   -0.84833500   -1.12522000
 F                  2.34702200    0.73950800   -0.12633800
 F                  1.46112100   -0.77533100    1.14908800
 F                  1.36713700   -0.98109500   -1.01101700
 O                  0.03396700    1.85477100   -0.00276200
 H                 -0.85413800    2.32458000    0.00054200
 O                 -0.01369832    0.61268438    1.71438993
 H                  0.88866755    0.61168436    2.04200988

B 12 2 B



