%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Flufenoxuron CONF5 octanol 0 1 Cl 5.3427823452 -2.3384186140 1.9550387816 F -1.4677305326 -2.3902122066 -0.7805063075 F 7.4068734882 1.9486958898 -2.1254208564 F 7.6532841670 2.4614187432 -0.0545305957 F 8.6097379491 0.7073918505 -0.8440404443 F -5.9674918860 2.2636753693 -1.5800999055 F -7.2797080079 -1.3490760620 1.0665844144 O 2.9928810309 -1.6722529721 0.4670139095 O -2.4721633084 1.8916885254 1.3475434518 O -4.7651441611 -1.0384320559 -0.4445697768 N -2.3488393188 -0.1562444844 0.3413039079 N -4.3665881617 0.9752354220 0.5434317065 C 1.7038349338 -1.2108648459 0.4191715492 C 4.0227262218 -0.8681412776 0.1275015088 C -0.9832163707 -0.4285749950 0.4090202086 C 6.2758116692 0.6170966457 -0.5506860837 C 0.7645110582 -2.0165633543 -0.2032380370 C 1.3212676454 -0.0283713936 1.0287438874 C -0.5488955495 -1.6118316864 -0.1872724431 C -0.0099559773 0.3612344093 1.0194370137 C 5.2442277161 -1.1051800043 0.7555103171 C 3.9379521748 0.1282901718 -0.8350486528 C 6.3678095217 -0.3741239658 0.4188556403 C 5.0581103520 0.8689216405 -1.1687962119 C 7.4841151253 1.4300786106 -0.8955962775 C -6.5785251842 0.4569452557 -0.2350536680 C -2.9834969223 0.9471165043 0.7830011897 C -5.1555865986 0.0475232804 -0.0638440129 C -6.9423045260 1.5482562648 -1.0103643725 C -7.6065920742 -0.2998768302 0.3098328925 C -8.2575908842 1.8974342705 -1.2323015043 C -8.9361316438 0.0082663500 0.1164048134 C -9.2494807255 1.1154357787 -0.6593512937 H 1.0445232810 -2.9451908773 -0.6847587222 H 2.0492988880 0.5985766482 1.5275138064 H -0.2795294586 1.2831957084 1.5073189858 H 3.0006021983 0.3236462141 -1.3394485496 H 7.3025460587 -0.5850659147 0.9219446010 H 4.9625117504 1.6355420468 -1.9252268233 H -2.9393157737 -0.8611708130 -0.0930958985 H -4.8099955636 1.8197950406 0.8841672579 H -8.5000177450 2.7557665992 -1.8443663409 H -9.7090427130 -0.6026910780 0.5629854255 H -10.2874113175 1.3716423959 -0.8227843257 --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 Flufenoxuron 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 Flufenoxuron 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 Flufenoxuron CONF5 octanol 0 1