!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 1.78966192749720 -0.26910061543962 0.24268680209852 C 0.91788902430115 0.30596381628097 -1.25282240681207 C 3.06013164062787 -1.45943747683244 -0.30509464991324 C 2.80499116184475 1.16064104478556 0.70258680013701 C -0.04116370532014 1.33258137505831 -1.08473485888729 C 1.28057300550207 -0.11145827050041 -2.52513185277174 C 2.77361288805844 -2.53983591953299 -1.13146728730402 C 4.32772802580433 -1.34498748974197 0.22860050133713 C 3.47515416909969 1.84840311225785 -0.30113248004517 C 3.03853677383718 1.47787573021638 2.02473460796383 C -0.47146365031212 1.82516676148280 0.23552315500214 C -0.52232364283706 1.91355192448876 -2.23191330069904 C 0.72227556958024 0.44843661397619 -3.67681661220529 H 2.03930300971617 -0.86472841633586 -2.64909801723714 C 3.77676496325250 -3.38646950237343 -1.58658917289258 H 1.75616553965605 -2.69598516878518 -1.44764620627849 C 5.35916400661951 -2.21982847498888 -0.10096826426348 H 4.52385955998042 -0.55194623234182 0.93018137220236 C 4.41958919182647 2.80203204034152 0.01810422642351 H 3.26982898988312 1.63443587902701 -1.34120293103511 C 3.96741451685819 2.45340695838117 2.40741131624661 H 2.49330609362555 0.93218030816194 2.77910916125319 C -1.47628566481417 1.19857901763000 1.01111250332512 C 0.05414367488520 2.98606232202950 0.74673667223936 C -0.16941782599368 1.47269558495887 -3.49872903807045 H 1.00901854469019 0.10635933852655 -4.65975560377193 C 5.09052683224244 -3.14934994616498 -1.11845464123461 C 4.69291273729788 3.05880579739963 1.37440765995010 C -1.84933779592061 1.72451201586200 2.24012839498295 C -0.31166646263269 3.49381155835906 1.98531948275644 C -3.64006275737539 -0.73478886713578 1.45243326590584 C -3.28048368877436 0.52196194450390 -1.13466201991160 C -1.25814979898119 2.87695141460982 2.76103884118955 H 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