!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 3.67178896665937 0.57286636861135 1.15253355884400 C 2.72813080295882 1.14212561738874 -0.30957785591052 C 5.04432681042114 -0.44729161848666 0.51193273459236 C 4.48114238822246 2.05275718338995 1.80242940587576 C 1.81111371234851 2.21036271491887 -0.15419846984248 C 2.91467941563212 0.56014852686271 -1.55542464382025 C 4.75639941632552 -1.65274755383853 -0.12327947334225 C 6.36393014844838 -0.12399430602409 0.77061061889920 C 5.19053376401053 2.85617402852337 0.92525357901044 C 4.46402509292129 2.35539356879220 3.15717938079435 C 1.52724382404394 2.86003187405941 1.13658611223806 C 1.20425850546552 2.66608578201599 -1.30017578794877 C 2.22640974743483 0.99329016272171 -2.69112414898243 H 3.62705185246753 -0.23805145762901 -1.67482853424207 C 5.74908538599283 -2.49989080452551 -0.59894318379836 H 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