%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Metaflumizone_E CONF80 octanol 0 1 F -3.9262365355 -6.3314675601 -0.9070656892 F -4.5181904644 -4.4919873931 -1.8476350310 F -5.1083965033 -4.8974902372 0.1762144066 F 8.7653531276 2.6613596704 -0.5976036159 F 7.7687051649 1.0152653819 0.3706907590 F 7.4775063056 3.0127967928 1.0926258374 O 6.6438704259 2.4599834939 -0.8970104804 O 0.5076217343 2.8945562497 1.4779235325 N -0.7729431129 -0.2702268573 0.9198865793 N -0.7050485098 1.0126867249 1.2808902626 N 1.4610948972 1.0336369542 0.5282994458 N -5.8830215140 4.5407388813 -2.4338192670 C -3.1404087106 -0.3347140423 1.5593456501 C -1.8595253932 -0.9300901017 1.0356305991 C -1.7951491418 -2.3511812499 0.6409877502 C -3.7309717236 0.7323448598 0.6695708692 C -2.9270652611 -3.0222668068 0.1899314306 C -2.8509290636 -4.3574634946 -0.1944920285 C -0.5844798108 -3.0478060662 0.7042130398 C -4.2961756558 1.8729870672 1.2348567406 C -3.7402474230 0.5910790214 -0.7167982782 C -1.6467367019 -5.0408355551 -0.1266604304 C -0.5150572103 -4.3743778952 0.3259582481 C -4.0953170900 -5.0250023984 -0.6920910032 C -4.8595239930 2.8562637927 0.4418883373 C -4.2978053077 1.5660446124 -1.5231162033 C -4.8589508462 2.7031896587 -0.9432000254 C 2.7465493794 1.4632284603 0.2111874508 C 0.4563559892 1.7322709520 1.1129427462 C 3.2312910659 2.7556975893 0.4187593027 C 3.5921688730 0.5129387322 -0.3689598571 C 5.3555457267 2.1139255498 -0.4962606217 C 4.5347923810 3.0724293947 0.0650341941 C 4.8895883497 0.8306495427 -0.7225862979 C -5.4254005135 3.7178967702 -1.7699887718 C 7.6365835918 2.2863003256 -0.0153292393 H -3.8820521755 -1.1186520561 1.7190048427 H -2.9577129835 0.0817182670 2.5555585498 H -3.8731269397 -2.4981507741 0.1213782907 H 0.3032691212 -2.5493584873 1.0705007025 H -4.2902183812 1.9996056957 2.3106305793 H -3.3050521070 -0.2852887734 -1.1818742596 H -1.5704174982 -6.0810675744 -0.4119051530 H 0.4261752070 -4.9039425866 0.3915857259 H -5.2899514227 3.7405351139 0.8929607959 H -4.2965025777 1.4483810493 -2.5986148345 H -1.4761804841 1.5092208765 1.7140860772 H 1.2458983220 0.0726463760 0.2931855666 H 2.6122058464 3.5242856734 0.8507529831 H 3.2278031170 -0.4920366511 -0.5474112214 H 4.8944107685 4.0819645809 0.2187014666 H 5.5206220631 0.0824465892 -1.1848281237 --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 Metaflumizone_E CONF80 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 Metaflumizone_E CONF80 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 Metaflumizone_E CONF80 octanol 0 1