%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metrafenone CONF34 octanol 0 1 Br 3.7545950114 -1.0505490805 1.6178983368 O -0.7705502731 -0.6886353286 -1.4364045751 O -2.9014089709 -2.2578448038 -0.7838106857 O -4.7134854276 -1.4177879915 0.9651781231 O 0.8974168485 1.9920722479 -2.6899784976 O -0.4146295579 3.0885081864 -0.3896728620 C -1.5179665391 1.0471193134 0.0334755117 C -2.4819124286 1.5037783468 0.9492499166 C 0.9917683299 1.2139097310 -0.4982995203 C -0.3388241487 1.8810688535 -0.3023365423 C -1.6747877928 -0.2266586605 -0.5393688152 C 1.6146850362 0.5348044532 0.5480462540 C -2.7532993794 -1.0350381400 -0.2114016323 C -3.5574909571 0.6841136121 1.2705036431 C -3.7063390537 -0.5774666919 0.7044596405 C 1.5941962905 1.3213667197 -1.7589575974 C -2.3954691667 2.8326525930 1.6454548277 C 2.8493733134 -0.0661192974 0.2771109992 C 2.8221407700 0.7197965259 -1.9915744043 C 0.9964390374 0.4617449843 1.9138599639 C 3.4435970722 0.0233667376 -0.9668970847 C -1.1692971238 -0.5963142589 -2.8003337417 C -2.2414033969 -3.3079823009 -0.0859149957 C -5.7136414218 -1.0205983695 1.8857220872 C 1.4064934955 2.0625933944 -4.0071078289 H -4.2791080069 1.0465548787 1.9905557775 H -1.4027203829 3.0275804002 2.0520117178 H -2.6380973323 3.6591720555 0.9780590338 H -3.1004807198 2.8655678940 2.4750008935 H 3.3103630550 0.7737228916 -2.9546733983 H 0.1806011408 1.1681144732 2.0431908016 H 0.6028035117 -0.5344724589 2.1250157601 H 1.7271131640 0.6926584543 2.6891142037 H 4.3994757741 -0.4449865902 -1.1609326140 H -0.3075156250 -0.8814680665 -3.4014914905 H -1.4669531172 0.4206572407 -3.0649122831 H -1.9926629867 -1.2747530383 -3.0325418374 H -2.4435573935 -4.2302140590 -0.6286147542 H -2.6146413205 -3.4163900967 0.9358033428 H -1.1598601190 -3.1550515057 -0.0487329543 H -5.3025467643 -0.8405474185 2.8820574651 H -6.4195038841 -1.8460138104 1.9439584481 H -6.2456337905 -0.1274678534 1.5492865542 H 2.3553975959 2.6035737017 -4.0496029010 H 0.6691634438 2.6089122651 -4.5910170533 H 1.5404062740 1.0724574518 -4.4503997306 --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 metrafenone CONF34 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 metrafenone CONF34 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 metrafenone CONF34 octanol 0 1