%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF19 octanol 1 1 Cl -4.8292232354 -3.1913961201 1.4730482982 O 2.1963425186 0.9684320515 -1.8337094040 N 0.9715301858 2.8132278683 -0.1973011721 N -0.1378669439 2.8141877825 0.5604589721 N -0.4466837759 3.9625153910 -1.2580136715 C 2.2357266137 0.6934475281 -0.4494083837 C 3.5527604955 -0.0387253704 -0.0436597577 C 1.1016575704 -0.2795813126 -0.0007327983 C 3.1993965104 -1.4915917462 -0.3789663028 C 1.7689635188 -1.6703612472 0.1258961705 C 2.1553678849 2.0709059173 0.2080561574 C -0.1181261917 -0.3037900012 -0.9321635098 C 3.8217139615 0.0829743534 1.4606945694 C 4.7801796630 0.4518600048 -0.8009730820 C -1.2805223101 -1.0429148497 -0.3267452634 C 0.7970004310 3.5013741315 -1.3011837523 C -1.6709138123 -2.2943138287 -0.7921752501 C -2.0072459089 -0.4782798546 0.7208038684 C -2.7553897024 -2.9660298460 -0.2431376973 C -3.0935848332 -1.1300482840 1.2807286887 C -0.9958809765 3.5227683315 -0.1004220623 C -3.4617810835 -2.3737389192 0.7892943010 H 0.7581330706 0.0397920618 0.9871681877 H 3.9025974213 -2.1973395529 0.0674169243 H 3.2481551096 -1.6525375408 -1.4612870103 H 1.2329659884 -2.4335631853 -0.4407241431 H 1.7667740936 -2.0024759477 1.1647821021 H 3.0222018444 2.6764357741 -0.0584012697 H 2.1098186185 1.9990396035 1.2905739297 H 0.1468254854 -0.7764768944 -1.8810254430 H -0.4462063900 0.7086562997 -1.1761434413 H 4.1580555140 1.0837857891 1.7381081088 H 2.9535398712 -0.1554027922 2.0778798893 H 4.6176357413 -0.6070161859 1.7465895721 H 4.9732774613 1.5134181053 -0.6285441446 H 5.6653138902 -0.0909178578 -0.4628364041 H 4.7009416560 0.2967343956 -1.8770819802 H 2.2212048090 0.1484607512 -2.3394596150 H 1.5215235086 3.6764695224 -2.0784603455 H -1.1278167538 -2.7582245712 -1.6068589896 H -1.7276437775 0.4949791969 1.1072253568 H -3.0435394015 -3.9365732240 -0.6245743633 H -3.6498766613 -0.6689737202 2.0860417191 H -2.0025415371 3.7413127511 0.2141275313 H -0.8917790436 4.5421833928 -1.9608991727 --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 CONF19 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 CONF19 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 CONF19 octanol 1 1