!B97-3C Opt 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 2.04342853606444 0.06123584270703 0.45478267251505 C 1.03091337163981 0.75737402895800 -0.88786643617201 C 3.08043182878783 -1.21570735943072 -0.32634071787298 C 3.26843552766357 1.36882378869832 0.79832337765740 C -0.10101796093868 1.53191599836810 -0.55490809398309 C 1.45791648675891 0.68181759323565 -2.20915367402558 C 2.61384938035096 -2.02116888641123 -1.35204924515589 C 4.34938526387228 -1.42876706305743 0.17031654737305 C 3.72230204059317 2.16000269532616 -0.25010713890678 C 3.86876917822326 1.47618795019015 2.03882116323759 C -0.65216988282117 1.72147578525077 0.79957150673460 C -0.69497624051328 2.22054396418564 -1.58710642672461 C 0.80196129110500 1.34239788962361 -3.24726364470527 H 2.33945830800281 0.11506475081731 -2.45545667786410 C 3.44213644590566 -2.91498704708047 -2.01195982946299 H 1.59529026982901 -1.91023140125140 -1.67458308218471 C 5.21076008795300 -2.37620161557787 -0.37697434800069 H 4.68522688682664 -0.83514577091665 1.00533308648878 C 4.81314480440628 2.98861685769762 -0.08252717298961 H 3.23213437267778 2.13344977593585 -1.21175933915342 C 4.97358765364783 2.30935147134406 2.26948651090726 H 3.48440908061326 0.87361291873848 2.84585682432397 C -1.79851008899961 1.03542214294181 1.27020626163573 C -0.18426657501368 2.73706480984186 1.59387700971995 C -0.27085915065256 2.12097943268650 -2.90196535534353 H 1.14492382968466 1.26059059596481 -4.26742931448887 C 4.77529582319469 -3.02108879143434 -1.55011606395904 C 5.46698633656360 3.00842118326274 1.16210244464962 C -2.43345155711244 1.44732039649629 2.43441657431214 C -0.79314936856628 3.10180807365099 2.78716840115906 C -3.67577143308450 -1.23904097771473 1.29870964772293 C -3.11622960496916 0.11922770423258 -1.19801799941636 C -1.94420458333771 2.49426825565191 3.21632909019318 H -3.33839633035331 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