%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Bifenazate CONF117 octanol 0 1 O 1.9842647344 -2.7466165596 0.0982208464 O 2.2496170128 3.0680836840 -0.7098329130 O 2.3094126032 -0.7883291367 1.1816206374 N 2.0195839296 0.4758455806 -1.2372668055 N 2.0357421412 -0.8777787750 -1.0690205329 C -1.4741124319 1.2908558762 -0.2672580779 C 0.8939068418 1.1751212179 -0.7998789077 C -0.3432672027 0.5685169590 -0.6604344497 C -2.7741881913 0.6074462749 -0.1127695244 C 1.0105656875 2.5545843756 -0.5483233788 C -1.3394869819 2.6503217201 -0.0200244118 C -0.1050592752 3.2766684596 -0.1589476708 C 2.1066104221 -3.5226861756 1.3116647848 C -3.9651579970 1.2334508413 -0.4874847519 C -2.8446574828 -0.6839983560 0.4147850103 C 1.2950567181 -4.7806415587 1.0933930152 C 3.5666088068 -3.8104020661 1.5956622373 C -5.1846170711 0.5892237972 -0.3401668780 C -4.0633493892 -1.3294811955 0.5595983862 C -5.2398802149 -0.6957756884 0.1827859454 C 2.1243150736 -1.4273500209 0.1702609101 C 2.4696154270 4.4207344814 -0.3664631237 H -0.4391828007 -0.4874863233 -0.8801849061 H -2.1877622533 3.2353893525 0.3114702929 H -0.0305153616 4.3343829886 0.0563462354 H 1.6730695470 -2.9560682353 2.1385333250 H 2.9076302376 0.9136065400 -1.0395646618 H -3.9385693459 2.2273570405 -0.9174170622 H -1.9387903282 -1.1846612721 0.7346343259 H 1.3375546384 -5.4001920564 1.9894549538 H 0.2463266463 -4.5514107888 0.8998508974 H 1.6804091641 -5.3720494318 0.2609320164 H 3.6536145582 -4.4095924675 2.5027611959 H 4.1404871134 -2.8965169550 1.7527765006 H 4.0250906736 -4.3710332431 0.7789071139 H 1.8560038460 -1.4512486194 -1.8795856609 H -6.0948332110 1.0908360991 -0.6439443258 H -4.0938937807 -2.3285094455 0.9758140858 H -6.1915751843 -1.1991154172 0.2956848065 H 2.2400253105 4.6170450028 0.6844776104 H 1.8869279619 5.1027456740 -0.9915976628 H 3.5268803616 4.6147724314 -0.5344587835 --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 Bifenazate CONF117 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 Bifenazate CONF117 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 Bifenazate CONF117 octanol 0 1