%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization CONF4 octanol 0 1 O 1.6276943212 1.1150104983 1.2055319457 N 0.7689793188 2.5563479750 -0.3041039516 C 0.2765095685 0.1534521153 -0.5198150423 C -1.2110675762 0.1523364329 -0.2366341871 C 0.9667642078 -1.1464125733 -0.1625876177 C 0.9563065514 1.3205224044 0.2023440906 C -2.0962298451 -0.2696526844 -1.2250203189 C 0.5162850309 -1.9913203020 0.8447532365 C -1.7249234064 0.5464396434 0.9966139509 C 2.1119250072 -1.5045423752 -0.8707900405 C -3.4631440884 -0.2979710881 -0.9905268466 C 1.1963017563 -3.1670819481 1.1379255005 C -3.0931252190 0.5217886496 1.2321782142 C 2.7955104495 -2.6749814823 -0.5784092128 C 1.2737991369 3.7122939462 0.4082528635 C -0.1318869328 2.8764446854 -1.3909582447 C -3.9669173650 0.0998593145 0.2407023564 C 2.3379736092 -3.5130394382 0.4298253444 H 0.4051472553 0.2820644534 -1.5976125978 H -1.7108197495 -0.5758047077 -2.1907723461 H -0.3747103268 -1.7449368458 1.4081604247 H -1.0627488862 0.8724664047 1.7898222672 H 2.4735297327 -0.8585437138 -1.6630378932 H -4.1356010296 -0.6266713608 -1.7726605411 H 0.8293327005 -3.8145830971 1.9242771581 H -3.4746659336 0.8341745826 2.1959582521 H 3.6828200355 -2.9351260255 -1.1416988348 H 1.7258598173 4.4097472080 -0.2977421730 H 0.4679501892 4.2339388219 0.9314115642 H 2.0271861860 3.4255386470 1.1342716255 H -0.2386066313 2.0593573311 -2.0971072710 H -1.1249498060 3.1522456262 -1.0277741376 H 0.2709620642 3.7247482392 -1.9442895911 H -5.0334757889 0.0832797342 0.4248101417 H 2.8649449683 -4.4307466138 0.6580804274 --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 CONF4 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 CONF4 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 CONF4 octanol 0 1