%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization EPN CONF17 octanol 0 1 S 1.0333469568 1.8785633674 -1.6805425779 P 1.5309515099 0.9674147733 -0.0626768751 O 0.3120514107 0.8190021149 1.0385615484 O 2.6266275606 1.6610193680 0.8634181338 O -4.8632136062 -2.4086669508 -0.1849878443 O -5.5069325324 -0.4562192872 -0.7516608602 N -4.6741408311 -1.2233235147 -0.3279889627 C 2.1591790219 -0.7041927255 -0.2265210007 C -0.9069654833 0.3163735513 0.6846681185 C 2.6581672537 -1.3742303471 0.8925753353 C 2.1217353577 -1.3407496856 -1.4617410518 C 2.7830158811 3.0922819974 0.9610734742 C 3.1248659933 -2.6713254636 0.7625228782 C 2.5858453464 -2.6428088955 -1.5827232855 C -1.1667500584 -1.0348361473 0.8742719798 C -1.8775372454 1.1661863978 0.1692877903 C 3.0886278948 -3.3058599168 -0.4737708864 C -3.3714967767 -0.6903844428 0.0271684255 C -2.4089996948 -1.5446223264 0.5453312169 C -3.1210260601 0.6615676890 -0.1595731069 C 1.7099423573 3.7435140750 1.7974084401 H 2.6854366609 -0.8959937528 1.8635031291 H 1.7322358106 -0.8223905010 -2.3285628167 H 3.7642762838 3.2297573160 1.4127214282 H 2.8128955828 3.5196752031 -0.0434936831 H 3.5178614073 -3.1889040916 1.6277110355 H 2.5551073880 -3.1362161155 -2.5450744254 H -0.4059956618 -1.6852633402 1.2849458857 H -1.6676787214 2.2178278364 0.0339173544 H 3.4541455149 -4.3200322632 -0.5699552020 H -2.6095315309 -2.5955350105 0.6949702285 H -3.8745691534 1.3243100982 -0.5593106393 H 1.6506005457 3.3035680473 2.7930294452 H 1.9534278518 4.8007405803 1.9139519988 H 0.7269841562 3.6865422394 1.3295379164 --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 EPN CONF17 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 EPN CONF17 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 EPN CONF17 octanol 0 1