%chk=sp_DCE_triplet_EDA_Br_butene_Ph.chk
%mem=120GB
%nprocshared=24
#p ub3lyp scrf=(smd,solvent=dichloroethane) pop=full
def2tzvpp empiricaldispersion=gd3bj

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0 3
 C                  1.93866000    1.44312000   -0.30168400
 H                  2.29121100    2.40894700   -0.69891100
 H                  1.15987600    1.07492900   -0.98489800
 C                  1.29847400    1.68141500    1.09149900
 H                  2.08084300    2.09176700    1.75674000
 H                  0.96393300    0.72759200    1.52181100
 C                  0.18177100    2.65625400    1.04277800
 H                  0.41823600    3.66658400    0.68714900
 C                 -1.12961300    2.36657500    1.35565900
 H                 -1.40271700    1.40083100    1.78965700
 H                 -1.87495800    3.16327100    1.40324800
 S                 -2.79193800   -0.93387400    0.41280100
 O                 -2.69461800   -0.71249500    1.88170200
 O                 -3.81331300   -1.86111200   -0.13732300
 C                 -1.12893600   -1.81639100   -0.01194900
 F                 -0.14441000   -1.20503300    0.63140700
 F                 -1.19640300   -3.08170500    0.37184900
 F                 -0.91929000   -1.75479600   -1.31739200
 C                  3.07966100    0.45792100   -0.24372800
 C                  4.34001600    0.84748800    0.23853300
 C                  2.89688300   -0.87644400   -0.63883000
 C                  5.38947700   -0.07064100    0.32401100
 H                  4.50021900    1.88502500    0.54612700
 C                  3.94536900   -1.79799900   -0.55549700
 H                  1.92248200   -1.19377500   -1.01716300
 C                  5.19490100   -1.39859500   -0.07243100
 H                  6.36484300    0.25169900    0.69787100
 H                  3.78486100   -2.83222300   -0.87109600
 H                  6.01546500   -2.11760400   -0.00736100
 Br                -1.86254000    1.66918200   -1.02645600



