%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Rotenone CONF7 octanol 0 1 O 0.7836874801 0.8250056026 -1.3093460031 O -1.5697530992 2.2396395625 -1.4999362052 O 3.9556396379 -0.5943462570 1.6896111257 O -0.7112168714 -2.9153803814 -1.8904240877 O -4.3803841772 -1.3363715874 1.5644588282 O -4.6408691032 1.1980866383 1.9611889762 C -1.0751599279 -0.5617812121 -2.0692767082 C -0.0955293114 0.5544058609 -2.3977186085 C 1.3127954900 -0.2109289685 -0.6482600905 C -2.0440148557 -0.0792606139 -1.0091782168 C -0.3241738193 -1.7962842088 -1.6116174450 C -0.8574855451 1.8313003661 -2.6505178890 C 2.3681258793 0.0477274007 0.2032996655 C 0.8464285800 -1.5305844784 -0.7855797053 C 3.0667954178 1.3218936765 0.5499720398 C 4.1859786004 0.8265276230 1.5000079816 C 2.9509448536 -0.9923827024 0.9038187637 C -2.2180982432 1.2780165731 -0.7963616899 C 1.4773727090 -2.5579967541 -0.0702813621 C -2.7805097818 -0.9732621314 -0.2202894134 C 2.5306031656 -2.3155661328 0.7849941366 C 5.5713481786 1.0301220348 0.9552649178 C -3.0878850602 1.7399567003 0.1945636771 C -3.6447665962 -0.5368261731 0.7615197041 C -3.7937270996 0.8492008207 0.9783380721 C 5.9371721590 0.2736026523 -0.2843371525 C 6.3965286243 1.8830117464 1.5554542239 C -4.2281281199 -2.7326183156 1.4284422140 C -4.7845999386 2.5698174938 2.2689436216 H -1.6108399783 -0.8171055204 -2.9885642389 H 0.4940639205 0.2959627429 -3.2842839787 H -0.1844125946 2.6504309290 -2.9047228125 H -1.5355874808 1.6772003592 -3.4966923044 H 3.4714984496 1.8343410451 -0.3253552287 H 2.4090073076 2.0293668781 1.0576410335 H 4.1010163046 1.2943296577 2.4819208115 H 1.1095396524 -3.5698268197 -0.1834028774 H -2.6639213686 -2.0350903581 -0.3921839965 H 3.0054719172 -3.1130448375 1.3399753283 H -3.1864330043 2.8091226092 0.3322855376 H 5.9672440494 -0.8024509355 -0.1009719910 H 5.2168919731 0.4363801124 -1.0898702369 H 6.9181254929 0.5717443532 -0.6523155725 H 7.3824915601 2.0948176466 1.1599218916 H 6.1135909517 2.4079667481 2.4602621930 H -4.8810776933 -3.1886372213 2.1702007038 H -3.2009667648 -3.0554590850 1.6229834522 H -4.5281522226 -3.0865364104 0.4376461399 H -3.8369302825 3.0224678515 2.5735402591 H -5.4807288168 2.6269086322 3.1031580415 H -5.1972946458 3.1384441356 1.4311977147 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction Rotenone CONF7 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Rotenone CONF7 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Rotenone CONF7 octanol 0 1