%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metazachlor CONF41 octanol 0 1 Cl 2.8366136856 -2.9378381839 0.3514503220 O -0.0033056092 -2.7360154965 -0.1050476236 N -0.1975243042 -0.5070027778 -0.4596144994 N -2.4604293807 -0.1231875426 0.2598950184 N -2.7212870584 -0.8941963219 1.3141774047 C 0.3919075379 0.7931498750 -0.4817427597 C -1.6027632058 -0.5946684671 -0.7950221259 C 0.8010565917 1.3102939441 -1.7207933113 C 0.5046082506 1.5367924340 0.6960282011 C 0.5013866063 -1.6352205788 -0.1526823329 C 1.3082398464 2.6018609909 -1.7643367519 C 1.0232335239 2.8291699001 0.6079490628 C 0.7119423117 0.4896066386 -2.9725773384 C 0.1171654112 1.0112440751 2.0466080834 C 1.4126263461 3.3605910097 -0.6067846978 C -3.0112650904 1.1032051106 0.3693804289 C 1.9795275304 -1.4011586879 0.1175388831 C -3.6855390695 1.1266590202 1.5651129428 C -3.4652856059 -0.1509576854 2.1096949935 H -1.8576570446 -1.6254874470 -1.0236606473 H -1.8058356344 0.0142442289 -1.6741488000 H 1.6278450029 3.0160904433 -2.7127234050 H 1.1173726008 3.4208295790 1.5109319578 H 1.2455384750 0.9756377017 -3.7881819362 H 1.1403804995 -0.5054484569 -2.8431470303 H -0.3200593913 0.3512454842 -3.3027521544 H -0.2465737855 -0.0125474682 2.0306058780 H 0.9710868577 1.0457081410 2.7256023699 H -0.6633174034 1.6300435985 2.4922710802 H 1.8062808749 4.3679914784 -0.6550184203 H -2.8921714249 1.8499796963 -0.3997099980 H 2.4511574824 -0.8732632137 -0.7108668421 H 2.1167084943 -0.8003440244 1.0164839452 H -4.2575615979 1.9394844040 1.9807932114 H -3.8281533452 -0.5513622437 3.0445189354 --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 metazachlor CONF41 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 metazachlor CONF41 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 metazachlor CONF41 octanol 0 1