%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF51 octanol 1 1 Cl 4.9034191879 2.8864741445 1.7284830257 O -2.2462319412 -0.7620147837 -1.9055845545 N -0.9966009306 -2.7168490072 -0.3302325381 N -0.7092274374 -3.0715830274 -1.5851855059 N 0.8952999825 -3.8129060075 -0.3215880532 C -2.2613167763 -0.5805988051 -0.5025576819 C -3.5539312230 0.1579822810 -0.0354742584 C -1.0939394536 0.3226688082 -0.0006047254 C -3.1567395194 1.6197167544 -0.2696583344 C -1.7186636101 1.7187407418 0.2348649324 C -2.2044427819 -1.9988831589 0.0582195335 C 0.1210543227 0.3742166221 -0.9389929415 C -3.8200320183 -0.0602455877 1.4581094002 C -4.7989621020 -0.2413747443 -0.8173421345 C 1.3107534488 1.0173728290 -0.2811945797 C -0.0082386059 -3.1855508132 0.4149843849 C 2.1055378774 0.2835501326 0.5976232919 C 1.6527881961 2.3448728681 -0.5190484939 C 3.2056647166 0.8479929382 1.2222595257 C 2.7491952048 2.9309742395 0.0989702063 C 0.4385969054 -3.7250696433 -1.5586854423 C 3.5204035107 2.1735619597 0.9641453478 H -0.7510469260 -0.0792971726 0.9578669690 H -3.8351582248 2.3127402718 0.2314105265 H -3.2056995991 1.8597258092 -1.3372059288 H -1.1664557951 2.5055298545 -0.2806924047 H -1.6973946671 1.9743436168 1.2948419139 H -3.0608117879 -2.5916735535 -0.2687202053 H -2.1906382057 -1.9958690802 1.1442987279 H -0.1318104234 0.9283879482 -1.8464138243 H 0.4130147894 -0.6272239282 -1.2604290820 H -4.1818964722 -1.0686380667 1.6683835542 H -2.9438444161 0.1139010812 2.0854331733 H -4.5968684423 0.6285761635 1.7942981827 H -5.0221715998 -1.3065805673 -0.7203603590 H -5.6655980325 0.3010027984 -0.4341221596 H -4.7214044146 -0.0105218635 -1.8797165383 H -2.2231476369 0.0877257339 -2.3606069484 H 0.0133197331 -3.0546581011 1.4855901721 H 1.8705420312 -0.7564540295 0.7939647584 H 1.0625084450 2.9389650736 -1.2062727246 H 3.8130745020 0.2574527007 1.8951974598 H 2.9986836454 3.9642120788 -0.1026745398 H 0.9054797929 -4.1167570334 -2.4481677122 H -1.2921949676 -2.7792967761 -2.3648805790 --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 CONF51 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 CONF51 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 CONF51 octanol 1 1