%chk=test_triplet_ts_cl_crest_best.chk
%mem=120GB
%nprocshared=24
#p opt=(calcall,ts,noeigentest,modredundant) freq b3lyp
scrf=(smd,solvent=acetonitrile) nosymm pop=full def2svp
empiricaldispersion=gd3bj scf=xqc

-4.99792273

0 2
 C                  0.04632900    0.27491400    0.57782600
 H                 -0.76812700   -0.46385700    0.61612500
 H                  0.08106500    0.76880500    1.56246500
 C                 -0.28601300    1.32890100   -0.50261200
 H                 -0.20300200    0.87083100   -1.50165300
 H                  0.47633700    2.12795900   -0.45036700
 C                 -1.65480700    1.90899700   -0.32458900
 H                 -1.87513300    2.34593700    0.65817100
 C                 -2.63376900    1.84609800   -1.24786500
 H                 -2.43720700    1.46833500   -2.25642700
 H                 -3.62321100    2.27439100   -1.06320000
 C                  1.35139100   -0.43101000    0.30654900
 C                  1.38217000   -1.57090300   -0.51409000
 C                  2.56370500    0.05641400    0.81944400
 C                  2.58967600   -2.20908300   -0.81089800
 H                  0.44368600   -1.95887900   -0.92078000
 C                  3.77427000   -0.57925700    0.52514900
 H                  2.55637700    0.94248100    1.46094000
 C                  3.79140700   -1.71450200   -0.29181400
 H                  2.59285300   -3.09771100   -1.44783200
 H                  4.70796400   -0.18766200    0.93768900
 H                  4.73647700   -2.21374800   -0.52061100
 Cl                -3.38426600   -0.58534800   -0.89457800

B 23 9 B



