%nproc=24 %mem=2000MB %Chk=isopentane14diol #P RB3LYP/cc-pVDZ GFInput GFPrint Iop(6/7=3) Opt Freq isopentane14diol #P RB3LYP/cc-pVDZ GFInput GFPrint Iop(6/7=3) Opt Freq 0 1 C -2.041605910641016 0.19718105858597415 0.5022575732058175 C -0.9288017092426948 -0.5987741863531365 -0.18019613028194337 C 0.5329606667672278 -0.21402728312476313 0.13537252554115967 C 0.8663059518736688 1.2774199301643065 -3.475221587919547E-5 H -3.006379361460375 -0.35389064234291323 0.37629659103493923 H -1.8274853728783054 0.2832008497939933 1.5965418099691646 H -1.1207577036221765 -0.6058447867435686 -1.2830102138118478 H 0.23085400413077617 1.8872523388049884 0.6861760430076209 O -2.1767368640619695 1.4802748287578547 -0.09551412432899645 H -2.8012819436326093 2.0152179377778485 0.5004601315714777 H 1.9269201731974868 1.4690905068851507 0.2942573875792059 C 1.4956249186083868 -1.0724344494874474 -0.7057372621585739 H 0.715604318460863 1.633668149314834 -1.0477351979725804 H 1.2344427357631274 -2.1583483868143643 -0.6132397590391027 H 1.3997007922497924 -0.801283806448739 -1.7866465510269929 H -1.042028087853205 -1.6515586522318413 0.1827538050965304 O 2.85112393057017 -0.8938951972556213 -0.31082440596985883 H 0.6996025345233771 -0.45340270101338565 1.2157020573143986 H 2.9919369272474703 -1.4398455082691695 0.5331204724854626