%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization napropamide CONF37 octanol 0 1 O 0.1211654144 -1.3478959597 0.2972096122 O -1.2971783470 -0.4287637872 -1.7542751339 N -3.1132910101 0.0324581432 -0.5013518904 C -1.2841174093 -1.3486584216 0.4414623149 C -1.9090094122 -0.5304652805 -0.6991444395 C -3.6434725186 0.9091833065 -1.5421342071 C -3.9037127873 -0.1060225668 0.7153218341 C 0.8234605628 -0.2084014783 0.4421069454 C 2.2266148195 -0.3398958660 0.2170252428 C -1.7148755492 -2.8027653194 0.3493897676 C 3.0464879055 0.8122983652 0.3328446017 C -2.9670922939 2.2704005749 -1.5995752986 C -3.8030507794 1.0753787355 1.6636778634 C 0.2895046202 1.0075563531 0.7871353008 C 2.8236821980 -1.5774006531 -0.1186648330 C 2.4656402848 2.0566689083 0.6760181689 C 1.1224843267 2.1394171058 0.9006427599 C 4.4360121143 0.6865366412 0.1017083286 C 4.1742815721 -1.6653300607 -0.3265587418 C 4.9893866483 -0.5226424043 -0.2180310910 H -1.5480420394 -0.9394126534 1.4221611909 H -3.5693176003 0.4117888819 -2.5101529863 H -4.7074463426 1.0363164393 -1.3426935887 H -4.9427722400 -0.2474195276 0.4119535704 H -3.6315683568 -1.0203957952 1.2372517718 H -2.7943157191 -2.9016131606 0.4559955418 H -1.2480748053 -3.3887654536 1.1412435935 H -1.4336553660 -3.2297833815 -0.6137646933 H -3.0613708358 2.8058905986 -0.6546616160 H -1.9075133948 2.1896377272 -1.8394400145 H -3.4337588070 2.8807044742 -2.3743418319 H -2.7778715667 1.2339425351 2.0006880983 H -4.1572991716 1.9986642338 1.2051794292 H -4.4176937663 0.8899490294 2.5456171288 H -0.7686415987 1.1346336488 0.9716205383 H 2.2151647277 -2.4663169738 -0.2116115169 H 3.0977123389 2.9318915307 0.7600102812 H 0.6719829606 3.0869667120 1.1670203503 H 5.0594499719 1.5685391262 0.1865943554 H 4.6189317913 -2.6191499303 -0.5796430495 H 6.0552443183 -0.6046464161 -0.3882643327 --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 napropamide CONF37 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 napropamide CONF37 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 napropamide CONF37 octanol 0 1