%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Fenpyroximate_E CONF31 octanol 0 1 O 1.1473415352 -0.3424823644 -0.8740771744 O 0.8829413336 1.3808151431 1.3842538342 O -5.6895210651 -0.6860442496 -0.6590928048 O -4.9336533590 0.5292473520 -2.3672117094 N 3.4147278263 -0.8626739884 -1.1193341518 N 4.6228500284 -0.3047946122 -0.9774396207 N 1.4429327115 2.5506454179 0.9596236546 C 3.0350142850 1.1339655631 -0.2773023908 C 2.4408833334 -0.0408422860 -0.7009577275 C 4.4150989281 0.9004389516 -0.4931409560 C 5.5371587807 1.8338783952 -0.2134924766 C 3.2739209579 -2.1947524486 -1.6555633050 C 2.4574055995 2.3706279532 0.2125690456 C -1.5153834575 1.2385206818 1.2504996562 C 0.5381027816 -1.2927440390 -0.0893636101 C -0.3225535757 1.5902773989 2.0951969173 C -1.6399919303 1.7311212758 -0.0478493927 C -2.4989068235 0.3907070866 1.7448085432 C -3.6999631080 0.5140883227 -0.3365375512 C -2.7186919054 1.3723129762 -0.8326267660 C -3.5867093872 0.0315528592 0.9645991042 C -0.6681113129 -1.7828480866 -0.5680990195 C 1.0630306548 -1.7334610429 1.1162094816 C -1.3683961775 -2.7120584353 0.1846353791 C 0.3508111861 -2.6698939016 1.8544795372 C -0.8645130887 -3.1602191929 1.3990146414 C -4.8183555884 0.1356452201 -1.2300333080 H 5.4322935547 2.7625934273 -0.7775638969 H 5.5806940261 2.1029407584 0.8429355129 H 6.4903777919 1.3826652494 -0.4854157069 H 4.1856032350 -2.4397543795 -2.1926864184 H 3.1203064023 -2.9286985822 -0.8645939360 H 2.4381680357 -2.2395421014 -2.3510012339 H 2.9494960011 3.2955415772 -0.0706122688 H -0.3767045355 2.6274212681 2.4383240452 H -0.2912096448 0.9524698182 2.9812249021 H -0.8944709949 2.4029978009 -0.4543163730 H -2.4086293600 -0.0104992270 2.7470818291 H -2.7959109958 1.7596559089 -1.8399620463 H -4.3292760123 -0.6384224146 1.3761704563 H -1.0582236715 -1.4291938014 -1.5141820148 H 2.0036768016 -1.3526969092 1.4939828577 H -2.3153001364 -3.0861203150 -0.1826344345 H 0.7558362709 -3.0124500933 2.7980606771 H -1.4141836441 -3.8847557095 1.9851764248 H -6.3973582421 -0.9040679282 -1.2847075631 --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 CONF31 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 CONF31 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 CONF31 octanol 0 1