%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization CONF5 octanol 0 1 S 1.6005007097 -0.2821037217 -1.4897034031 O 1.9689279917 -1.2164126687 -2.5306305526 O 1.5818147117 1.1427385280 -1.7717089501 O 2.5499915186 2.6880023391 1.0993452234 O 0.4615644372 -2.7585605442 -0.4571068807 O 0.6754034989 1.4699002773 1.1484279696 O -3.0984284123 2.3529438967 -0.7938016900 N 0.0546047477 -0.6074825355 -0.9765791593 N -1.6377679039 -1.9657463611 -0.0690032886 N -3.6948901270 -1.2645662576 0.6696751271 N -2.3053223027 0.2493216769 -0.4477451378 N -4.4247149024 0.9383717826 0.2927466629 C 2.6603798231 -0.5688619122 -0.0954096461 C 2.7770340825 0.3797964872 0.9221064829 C 3.4681827998 -1.6949753234 -0.1191001774 C 3.7210452336 0.1735076392 1.9189873246 C -0.3180694612 -1.8328160820 -0.5046716019 C 4.3898967440 -1.8966595567 0.8972551073 C 4.5166553342 -0.9636881095 1.9118746077 C 1.8718348597 1.5620158191 1.0455402220 C -2.5682483058 -0.9543837832 0.0517339531 C -2.0418127314 -3.2953523374 0.3911952104 C -4.5895700436 -0.2850898838 0.7697075462 C -3.2640842580 1.1473176582 -0.3093416056 C -5.8760665782 -0.6026417248 1.4450876930 C 1.8074424146 3.8932352008 1.3093402889 C -1.8820382152 2.6701519463 -1.4723300091 H -0.6284597805 0.1632781154 -0.9517865946 H 3.3948240360 -2.4116363453 -0.9243859528 H 3.8295705599 0.8960665915 2.7172227955 H 5.0135734578 -2.7799776747 0.8828991559 H 5.2405971979 -1.1135977730 2.7015665408 H -2.0885759561 -3.3395498227 1.4779776734 H -3.0164565129 -3.5472284801 -0.0152528383 H -1.3249292619 -4.0278410455 0.0413349643 H -5.7308874127 -1.3264779984 2.2446609775 H -6.3460499211 0.2948023944 1.8403312625 H -6.5640076315 -1.0488520062 0.7226890500 H 1.0717129734 4.0488363600 0.5201728493 H 1.3080186166 3.8847387917 2.2783197969 H 2.5364317249 4.6979679721 1.2853096769 H -1.9928947108 3.6988513265 -1.8043121142 H -1.7275326227 2.0288974661 -2.3400717152 H -1.0253158056 2.6013223821 -0.8026038873 --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 CONF5 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 CONF5 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 CONF5 octanol 0 1