%nprocshared=12 %mem=22GB %chk=Int4D_to_Int3D_Epox_Closure.chk #p opt=(ts,calcfc,noeigentest,maxstep=5) freq wb97xd/6-311g(d,p) scrf=(smd,solvent=toluene) Scan for Br release from Int4D -> epoxide regeneration, go to Int3D? -1 1 H -1.97277500 3.54478900 -1.91770900 H -2.15148900 1.09063900 -1.67994400 H -3.23084400 -0.29045900 0.38222800 C -1.46523300 3.04298100 -1.10054300 C -1.56292900 1.66360600 -0.96900600 C -2.48193700 -1.07213500 0.24292600 H -0.18557600 -0.71084800 -1.82103900 C -2.01331800 -1.70065800 1.56265100 C -0.16919800 -1.21852700 -0.85195400 C -0.71606200 3.77566500 -0.18669900 C -0.91447500 1.00370900 0.07434800 C -1.02796200 -0.49341700 0.18628400 H -0.63094700 4.85234000 -0.28979000 O -0.35940100 -2.60783500 -0.89400300 H -2.59119400 -1.46124000 2.46188300 C 1.06702900 -1.85890100 -0.45337900 H 1.76170100 -2.18127700 -1.20509100 C -0.06899400 3.11979800 0.85436100 C -0.16764100 1.74068300 0.98672900 O -0.77318200 -0.98094900 1.51859700 H -2.17106100 -2.48843200 -0.97056100 H 1.20366200 -2.11534600 0.58076400 H 0.52906500 3.68408400 1.56194800 H 0.34964800 1.22087500 1.78222500 H -1.85825900 -2.78192100 1.48824300 O -2.92029900 -1.89660200 -0.78554800 Br 2.87129900 -0.18562700 -0.03313800