%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF20 octanol 1 1 Cl -4.7484240749 -4.3863665321 1.5432982317 O 1.4851772320 0.8517325850 -1.8081406813 N 1.4541758456 3.3402955241 -0.5829752933 N 2.1560495740 4.1218209158 0.2544398753 N 2.3763762713 4.8013881134 -1.7967418964 C 1.3307036413 0.8512451755 -0.4047040054 C 2.6705834127 0.5211954906 0.3216983482 C 0.3694141058 -0.2675051259 0.0789838826 C 2.7106735734 -1.0091102241 0.1793273824 C 1.2683177930 -1.4871811114 0.3778423384 C 0.6905234487 2.2016866705 -0.0896312861 C -0.7750249042 -0.5678150476 -0.8926139883 C 2.6110354693 0.8841511729 1.8082693176 C 3.9123465363 1.1600107432 -0.2921562187 C -1.7716568232 -1.5241164223 -0.2984176295 C 1.5786349793 3.7414706083 -1.8273072352 C -2.6925731747 -1.0883837115 0.6525486482 C -1.7942353408 -2.8665105669 -0.6637065889 C -3.6088897519 -1.9575948135 1.2226029814 C -2.7020807110 -3.7545950145 -0.1033924645 C 2.7143734610 5.0107682627 -0.5017653653 C -3.6043811535 -3.2899265626 0.8382962357 H -0.0801534718 0.0748953087 1.0163414639 H 3.4093352998 -1.4570622131 0.8883225419 H 3.0740719202 -1.2887579563 -0.8153012694 H 1.0394150880 -2.3262282346 -0.2812378761 H 1.1037602229 -1.8438687666 1.3948118256 H 0.5670752875 2.3488526159 0.9793243842 H -0.2984062567 2.2596848804 -0.5455576704 H -0.3785770619 -0.9904083206 -1.8180083946 H -1.2912054837 0.3576225983 -1.1637064477 H 2.6026113115 1.9629760356 1.9706103726 H 1.7423347816 0.4654538253 2.3192234514 H 3.4965983259 0.4944938417 2.3136673813 H 4.8053827166 0.7375203823 0.1736624064 H 3.9968032989 0.9764587695 -1.3634410755 H 3.9591150384 2.2372585055 -0.1290742228 H 1.9094280875 0.0372224536 -2.1010171263 H 1.1120625215 3.3159766085 -2.6992956206 H -2.7039458625 -0.0470605407 0.9534610200 H -1.0961382374 -3.2336422096 -1.4064163209 H -4.3191117573 -1.5967481706 1.9546939713 H -2.7031810775 -4.7937312706 -0.4046481140 H 3.3557442985 5.8082630645 -0.1660201095 H 2.6648816305 5.3510996716 -2.5983004446 --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 metconazole_cis CONF20 octanol 1 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 metconazole_cis CONF20 octanol 1 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 metconazole_cis CONF20 octanol 1 1