%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Fenpyroximate_E CONF26 octanol 0 1 O 1.1562196370 -0.3027801830 -0.8951387272 O 0.8891291403 1.3909986314 1.3888872139 O -5.6418475345 -0.7531953562 -0.6436046730 O -4.9244941527 0.4980376726 -2.3433698411 N 3.4199788995 -0.8596286182 -1.0973090675 N 4.6338508464 -0.3235208250 -0.9242894388 N 1.4664634504 2.5591777267 0.9849212797 C 3.0557262962 1.1338964036 -0.2416863295 C 2.4509105118 -0.0262136655 -0.6897993898 C 4.4358043562 0.8789708051 -0.4295468776 C 5.5669174467 1.7896674445 -0.1129402560 C 3.2686383721 -2.1840557539 -1.6488984199 C 2.4882844048 2.3752062522 0.2491937704 C -1.5073477171 1.2484650016 1.2674937252 C 0.5145979279 -1.2613376185 -0.1469980031 C -0.3116407540 1.6046123436 2.1062924737 C -2.4748148831 0.3815586625 1.7599484075 C -1.6479517277 1.7514994350 -0.0251743169 C -3.6872169613 0.4996795345 -0.3147188460 C -3.5598104257 0.0094079841 0.9820003860 C -2.7248320273 1.3809450034 -0.8073778535 C -0.6831566992 -1.7284139739 -0.6688543360 C 0.9991319776 -1.7320234034 1.0640441340 C -1.4164487103 -2.6621341966 0.0456931520 C 0.2552565064 -2.6742585884 1.7629286449 C -0.9528723358 -3.1397059229 1.2649120961 C -4.7979111694 0.1003181474 -1.2088209279 H 5.4933327969 2.7256506195 -0.6697534171 H 5.5878418550 2.0474396809 0.9469097575 H 6.5185175643 1.3239263016 -0.3649442738 H 3.0719092817 -2.9204583390 -0.8697495892 H 2.4562868387 -2.2053367646 -2.3726501714 H 4.1926383297 -2.4451203367 -2.1563602171 H 2.9960124651 3.2956607387 -0.0205655703 H -0.3633041451 2.6431358750 2.4448707506 H -0.2777167513 0.9705334271 2.9947993760 H -2.3723424297 -0.0267288619 2.7582015322 H -0.9154508032 2.4382956794 -0.4305831983 H -4.2867626750 -0.6782252091 1.3920429965 H -2.8136834411 1.7750962871 -1.8111593646 H -1.0419109043 -1.3520798495 -1.6184288109 H 1.9329655537 -1.3703097177 1.4756597012 H -2.3574781509 -3.0152047941 -0.3557657053 H 0.6291220855 -3.0406167292 2.7103054170 H -1.5281366868 -3.8680840781 1.8210771253 H -6.3438050539 -0.9908038429 -1.2684529842 --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 Fenpyroximate_E CONF26 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 Fenpyroximate_E CONF26 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 Fenpyroximate_E CONF26 octanol 0 1