%chk=test3_Cl_interm_triplet_ts3_cf3_crest_best_a.chk
%mem=120GB
%nprocshared=24
#p opt=(calcall,ts,modredundant,noeigentest) freq ub3lyp
scrf=(smd,solvent=acetonitrile) nosymm pop=full def2svp
empiricaldispersion=gd3bj scf=xqc

-4.99792273

0 3
 C                  0.04708600    0.20303400    0.51415800
 H                 -0.75332200   -0.54911900    0.44700400
 H                  0.01467400    0.62449900    1.53167100
 C                 -0.24327400    1.33296800   -0.50548300
 H                 -0.14928800    0.93466500   -1.52847000
 H                  0.53219200    2.11157800   -0.38683500
 C                 -1.59264900    1.93124100   -0.31393600
 H                 -1.80698400    2.43220700    0.63601700
 C                 -2.62516200    1.80649600   -1.24993800
 H                 -2.42585100    1.39777100   -2.24470700
 H                 -3.59367700    2.28161000   -1.07678900
 C                  1.38204400   -0.45357600    0.26620200
 C                  1.48141100   -1.56447000   -0.58704400
 C                  2.55787000    0.05931100    0.83693000
 C                  2.72069100   -2.15133200   -0.85940000
 H                  0.57281400   -1.97255600   -1.03958900
 C                  3.79935300   -0.52445900    0.56700800
 H                  2.49685900    0.92399800    1.50418400
 C                  3.88501100   -1.63233900   -0.28297000
 H                  2.77744900   -3.01855000   -1.52270600
 H                  4.70364300   -0.11418500    1.02439600
 H                  4.85463500   -2.09109400   -0.49294300
 C                 -2.58901565    0.05269234    0.80230366
 F                 -3.78610965    0.00150934    0.24663266
 F                 -2.67234365   -0.06297166    2.11580966
 F                 -1.80155865   -0.88764066    0.30423466
 Cl                -2.01029000    3.97025700   -2.42776100

B 7 23 B

