%nproc=16 %mem=370mw %chk=OH_5MCC.chk #p opt freq wb97xd/6-311G** scrf=(smd, solvent=acetonitrile) 5MCC-OH with TBD (Min) 0 1 C -3.73441400 -1.90953700 0.80835600 H -3.82620700 -1.76510600 1.89594500 H -3.54401600 -2.96891100 0.62772100 C -5.02773900 -1.46968000 0.13544700 H -5.00433400 -1.74771800 -0.91902500 H -5.88837400 -1.94193700 0.60745400 C -5.11801400 0.04584200 0.25490600 H -6.01466300 0.41888400 -0.25424600 H -5.19161400 0.33255800 1.31684100 N -2.61640500 -1.14937900 0.30787700 H -1.76075700 -1.68554000 0.10844500 C -4.06384300 1.99730400 -0.86152000 H -5.08408500 2.15843800 -1.22189500 H -3.86658200 2.72871200 -0.06176200 C -3.05400300 2.17930400 -1.98755100 H -3.10007400 3.19308300 -2.38572700 H -3.28392400 1.47373800 -2.78961500 C -1.67285700 1.87413600 -1.41886600 H -0.93328800 1.80852600 -2.22271600 H -1.35911700 2.68683700 -0.75010600 C -2.72267200 0.06995400 -0.27533300 N -3.96381700 0.64464900 -0.36508400 N -1.64256900 0.62739800 -0.69941100 H -0.31342700 -0.02782000 -0.49025400 C 1.26685400 -2.42078200 1.48756000 C 1.45764200 -0.92132500 1.77345700 C 1.45714600 -0.05395800 0.47800200 C -0.21453400 -2.84294600 1.53445300 C 0.52669700 -2.70501200 -0.61049100 H 0.64224900 -0.60940900 2.42345100 H -0.83951600 -2.15851400 2.11116000 H 1.88285800 -3.02127600 2.16041000 H 2.40245700 -0.76504700 2.29418300 H -0.33880100 -3.86493700 1.91130300 O 0.50396400 -0.54900000 -0.42229900 O -0.60782900 -2.80284800 0.17682700 O 0.49302200 -2.83238900 -1.78815900 O 1.62324600 -2.76923100 0.16153500 C 2.85445100 -0.10770100 -0.14893200 C 3.05977600 -0.63287300 -1.41494300 C 3.92988400 0.44212900 0.53993700 C 4.32561000 -0.62707500 -1.97527100 H 2.22655600 -1.04983100 -1.95797400 C 5.19228200 0.44992800 -0.02236500 H 3.77841600 0.88539400 1.51550900 C 5.39462000 -0.08768200 -1.28272300 H 4.47392300 -1.04419800 -2.96070900 H 6.01762500 0.88325800 0.52212200 H 6.38182300 -0.07907500 -1.72243300 C 1.20599200 1.42144100 0.76659000 C 0.92780100 1.95239200 2.01745500 C 1.29316800 2.29058900 -0.31612400 C 0.72298600 3.31387700 2.17602800 H 0.87673800 1.32740000 2.89564500 C 1.09180700 3.64826300 -0.15917000 H 1.52275800 1.88662300 -1.28960900 C 0.79993300 4.16721700 1.09151200 H 0.50703600 3.70704000 3.15966300 H 1.16476000 4.30507100 -1.01399800 H 0.64045900 5.22798600 1.22083300