%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Pyrifluquinazon CONF40 octanol 0 1 F 3.4416372187 1.2914751354 1.2597007771 F 4.4945509936 -1.0731511204 0.5360634752 F 2.6790211342 -1.6654353601 -0.4495451997 F 2.6768745339 -1.2355092893 1.6639430757 F 3.0885356991 2.4570342300 -1.1994792630 F 3.1120728095 0.5149641359 -2.1364922102 F 4.7996317137 1.1802793079 -0.9842059366 O -4.7397130410 0.4623543799 0.4386444169 O -2.4671284219 3.8729186494 0.7357325602 N -3.0872418114 -0.2400176881 -0.9390870834 N -2.7838905944 1.6817379989 0.3108473591 N -3.7531259781 -1.3891326133 -1.3284386947 N -0.3643611300 -3.9930528696 -0.4619118137 C -0.8714020374 0.6256419623 -0.6600613877 C -1.8589146277 0.0883014943 -1.6443991187 C -1.3882670522 1.4211886879 0.3506220753 C 1.3350634760 0.8527227923 0.2697961486 C 2.8315310335 0.6125168565 0.2330598657 C 0.4809881601 0.3345365241 -0.7004501122 C -0.5567937555 1.8854734385 1.3589517617 C 0.7992622434 1.6079529645 1.3083611895 C -3.6342018903 0.6028836852 -0.0408445312 C 3.1816254485 -0.8695411231 0.4891786416 C 3.4726777135 1.1930411286 -1.0494364458 C -3.2527098082 2.9874338931 0.4844143150 C -3.7765122438 -2.4285682990 -0.3010297371 C -2.3798142968 -2.8122365654 0.0837444962 C -4.7175874327 3.2643030373 0.3154015097 C -1.7799916646 -2.3160275038 1.2332323385 C -1.6145932253 -3.6429053317 -0.7286696750 C -0.4703725386 -2.6679319609 1.5212221317 C 0.1923803715 -3.5109196455 0.6442283568 H -2.0521140021 0.8158546409 -2.4407970164 H -1.4911056509 -0.8210622526 -2.1123492058 H 0.8338889904 -0.2916891256 -1.5075489408 H -0.9459041700 2.4523590497 2.1915512596 H 1.4232810912 1.9952729131 2.1002580550 H -4.6940214022 -1.1569430918 -1.6263133682 H -4.2980643104 -3.2779060785 -0.7458787520 H -4.3378761883 -2.1408585384 0.5930017833 H -4.8507714299 4.3440173169 0.3057529152 H -5.2950690169 2.8541636551 1.1430354674 H -5.1230014861 2.8557779744 -0.6095147886 H -2.3342416735 -1.6667399152 1.9009896478 H -2.0451374316 -4.0504326617 -1.6390122256 H 0.0243155080 -2.3019263948 2.4104670979 H 1.2111598748 -3.8209555301 0.8461259506 --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 CONF40 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 CONF40 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 CONF40 octanol 0 1