%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Pyrifluquinazon CONF41 octanol 0 1 F 3.4419891042 1.2991007145 1.2623219758 F 4.4924370195 -1.0677526946 0.5572998383 F 2.6820703538 -1.6652140429 -0.4346358041 F 2.6694547062 -1.2253919924 1.6768374798 F 3.0940659590 2.4548967661 -1.1998058031 F 3.1094182785 0.5096682638 -2.1307537563 F 4.8007690945 1.1727109412 -0.9824708685 O -4.7378398537 0.4755752017 0.4567415196 O -2.4656911950 3.8914490953 0.6987531344 N -3.0888681621 -0.2442466763 -0.9160703362 N -2.7824748923 1.6937207612 0.3081060289 N -3.7628769602 -1.3910774207 -1.2983767850 N -0.3780443324 -4.0086476723 -0.5128268774 C -0.8724397555 0.6231079519 -0.6514091435 C -1.8619005342 0.0749114560 -1.6278387619 C -1.3868574138 1.4335640784 0.3487104533 C 1.3354541312 0.8597656848 0.2729062998 C 2.8314546742 0.6162536355 0.2385247878 C 0.4795131577 0.3294669485 -0.6892090216 C -0.5532575890 1.9125509703 1.3483477654 C 0.8023413502 1.6324679773 1.2999376330 C -3.6334071573 0.6098790958 -0.0270043954 C 3.1797847848 -0.8647544040 0.5028468230 C 3.4737731526 1.1899191560 -1.0463827914 C -3.2512512355 3.0018474630 0.4621055748 C -3.7782482274 -2.4291319041 -0.2699389895 C -2.3780454008 -2.8274332755 0.0868576811 C -4.7164297658 3.2755163112 0.2905357596 C -1.7565129792 -2.3534833986 1.2340154148 C -1.6310458218 -3.6486690263 -0.7519190794 C -0.4440193105 -2.7168566648 1.4939972272 C 0.1996590184 -3.5478580337 0.5918542694 H -2.0560789421 0.7934657484 -2.4321028996 H -1.4952538999 -0.8397383099 -2.0862875723 H 0.8305577606 -0.3087315766 -1.4876841926 H -0.9405019465 2.4927398950 2.1726898422 H 1.4281174289 2.0312219628 2.0847539534 H -4.7060973138 -1.1552698406 -1.5858537721 H -4.3180991823 -3.2729990830 -0.7032638519 H -4.3185147722 -2.1341201736 0.6347443955 H -5.1226203106 2.8525795344 -0.6276338158 H -4.8501365754 4.3548979391 0.2643065682 H -5.2930261165 2.8778777294 1.1249485256 H -2.2955050373 -1.7114955266 1.9209864334 H -2.0791824220 -4.0384393024 -1.6615375700 H 0.0673070463 -2.3680919804 2.3807150887 H 1.2205288232 -3.8652654461 0.7707672931 --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 Pyrifluquinazon CONF41 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 Pyrifluquinazon CONF41 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 Pyrifluquinazon CONF41 octanol 0 1