%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization triticonazole_E CONF12 octanol 1 1 O -1.6009229985 0.3283000581 1.6233090833 N -0.5200307779 -1.7767782401 0.0902545830 N 0.1897302152 -2.0238316990 1.2041861629 N 1.4580124567 -2.1303165158 -0.5586103820 C -3.7685971838 0.2600530660 0.4389999489 C -2.2196739070 0.0218907140 0.4059758861 C -4.1251948985 0.3312004692 -1.0460932436 C -1.7662671089 0.8352742263 -0.8067524367 C -2.9778507631 1.1154921293 -1.6752379137 C -1.9373629314 -1.4713526371 0.1647836456 C -4.0488923530 1.6139075694 1.1014653182 C -4.5551130318 -0.8115897122 1.1827747258 C -0.5580951371 1.2586056471 -1.2035451582 C 0.2361582105 -1.8375530640 -0.9819646875 C 1.3971318763 -2.2349766424 0.7915513211 C 0.8184053393 1.1245583452 -0.7007341496 C 3.5178126011 0.8412753311 -0.0140132841 C 1.2199960559 1.0612682210 0.6347239100 C 1.8236086648 1.0786220632 -1.6765966298 C 3.1590170341 0.9256150659 -1.3504636461 C 2.5565143732 0.9232130867 0.9787871194 Cl 5.1826952878 0.6436870979 0.4169238247 H -5.0969293445 0.7989222866 -1.2106791743 H -4.1854262352 -0.6735982775 -1.4730081395 H -3.1953662140 2.1867642952 -1.6714554240 H -2.8025049490 0.8410247936 -2.7164991481 H -2.3936445642 -1.8148525210 -0.7610140339 H -2.3285250837 -2.0758740117 0.9811536339 H -5.0975313808 1.8798582370 0.9603447404 H -3.8746110694 1.5863771997 2.1787885645 H -3.4545385307 2.4328789470 0.6883879658 H -4.5391364569 -1.7783074902 0.6770022393 H -4.1859982195 -0.9541649159 2.2009003242 H -5.6028504070 -0.5149835939 1.2601900713 H -1.6997499197 1.2714491715 1.7982754649 H -0.0784220093 -1.6930922791 -2.0024402633 H 2.2425730224 -2.4670481867 1.4169118016 H 0.4959681448 1.1247720094 1.4297242565 H 1.5518084858 1.1509932981 -2.7229509611 H 3.9072417512 0.8785143957 -2.1305996488 H 2.8387054108 0.8798414480 2.0224041484 H -0.5757651166 1.7706124033 -2.1639219654 H 2.2792005376 -2.2369217769 -1.1433025394 --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 triticonazole_E CONF12 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 triticonazole_E CONF12 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 triticonazole_E CONF12 octanol 1 1