%nprocshared=24 %mem=122GB %chk=carbonate_decomp_wpy.chk #p opt=(calcfc,ts,noeigentest,maxstep=2) freq wb97xd/6-311g(d,p) scrf=(smd,solvent=chloroform) ts monomeric decomposition of carbonic acid ester 0 1 C -1.521956 -1.663157 -0.416221 O -2.696572 -1.848259 -0.228367 O -0.497155 -2.280176 -0.583267 O -1.138507 -0.090979 -0.507499 C -1.881989 0.937879 0.199954 C -1.081651 2.229342 0.030627 C -1.990015 0.568519 1.677332 C -3.252992 1.094220 -0.449417 H -0.107677 2.167625 0.523160 H -1.628621 3.063439 0.477293 H -0.928032 2.449330 -1.029374 H -0.994383 0.437941 2.113556 H -2.553816 -0.357296 1.803526 H -2.499517 1.362884 2.229781 H -3.138545 1.310685 -1.515233 H -3.790529 1.925163 0.016687 H -3.837133 0.182444 -0.340808 H 0.060203 -0.049984 -0.353142 C 2.076302 0.734139 -1.009295 C 1.856908 -0.680767 0.814969 C 3.446818 0.807488 -0.839331 H 1.562132 1.257331 -1.806760 C 3.218960 -0.651496 1.051845 H 1.171273 -1.264728 1.416310 C 4.025369 0.106062 0.211337 H 4.044631 1.403557 -1.516327 H 3.635943 -1.214340 1.876676 H 5.096379 0.146944 0.371794 N 1.313007 0.005849 -0.192125