!B97-3C PAL16(4x4) CPCM(acetonitrile) !Freq %maxcore 14000 %geom Constraints { B 111 139 C } { B 135 139 C } end Calc_Hess true Hybrid_Hess {114 116 132 134 135 138} end end * XYZ 2 1 P 1.86398689961297 -0.06937957708953 0.36479676962723 C 0.90566474845392 0.55936575636808 -1.05198484102286 C 3.00286364808095 -1.32926309893476 -0.29505527276537 C 2.98431904459552 1.31434663781735 0.74137263624250 C -0.11436845987272 1.49994391048289 -0.78353979695772 C 1.29017082047567 0.29957920526466 -2.36059412247138 C 2.59074438734494 -2.31334085935067 -1.18207432933389 C 4.27372495931717 -1.39513076890293 0.23553097394766 C 3.49004199095928 2.07558307762962 -0.30427921031365 C 3.42133527879269 1.54768887089186 2.03220357253286 C -0.58754475238518 1.84276458814062 0.57084786086736 C -0.62794084703860 2.16832969958513 -1.86812338365845 C 0.69822817602065 0.93910711887119 -3.45152467783985 H 2.09420272597042 -0.38940103532272 -2.55634242392879 C 3.47935266796119 -3.25281186419906 -1.68718155055268 H 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