%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Isofenphos CONF155 octanol 0 1 S 2.6195725023 1.5791426664 1.2303035683 P 1.5013546684 0.3314946267 0.2730335412 O 0.1779761196 0.9990506470 -0.4429579970 O 2.1541266384 -0.3242228119 -1.0323317503 O -1.2809879137 -1.2627864637 -1.0824955037 O -3.1709109558 -0.4106293304 -1.9208566716 N 0.9443527887 -0.9365553911 1.1366193857 C 1.1813225691 -1.2144365936 2.5518781489 C -0.0278413914 -0.8215272452 3.3865600899 C 1.5422509090 -2.6812282322 2.7241896404 C -0.9566604544 1.3111849232 0.2544574565 C -2.1501954032 0.6692294987 -0.0786816290 C 2.9931696480 0.4001263819 -1.9490770794 C -1.2156299888 -2.3167925457 -2.0770771085 C -0.9420788002 2.3132516964 1.2152584909 C -3.3256065013 1.0578050416 0.5615521430 C -2.2557597669 -0.3746745454 -1.1348573511 C -2.1146027361 2.6571835941 1.8692962330 C -3.3089422767 2.0282400603 1.5477578997 C -0.4079788259 -3.4332523443 -1.4527411974 C -0.5863245253 -1.7855757213 -3.3484432113 C 2.2336652545 1.3613662157 -2.8322494175 H 2.0341812252 -0.6073574359 2.8583691002 H 0.2276072076 -1.5065833403 0.7032655332 H -0.9190858566 -1.3660640042 3.0666832431 H -0.2356953302 0.2456019370 3.2977980930 H 0.1383920019 -1.0430258462 4.4416524231 H 1.7519604269 -2.9050859684 3.7707729731 H 0.7236680006 -3.3306053319 2.4043871458 H 2.4268376468 -2.9393150760 2.1408537128 H 3.7729389992 0.9212415593 -1.3890854670 H 3.4736957310 -0.3708937355 -2.5498122773 H -2.2294183852 -2.6702133764 -2.2780486106 H -0.0178062400 2.8278218670 1.4419832007 H -4.2586678149 0.5769657106 0.2977101610 H -2.0930174336 3.4321385164 2.6245298583 H -4.2257998145 2.3027002187 2.0516796157 H -0.8710617263 -3.7996201310 -0.5354013809 H -0.3492134257 -4.2709830007 -2.1480357951 H 0.6114907306 -3.1146408518 -1.2276229682 H 0.4334642212 -1.4421092375 -3.1681017955 H -1.1583832024 -0.9650524422 -3.7817413054 H -0.5444783955 -2.5823901782 -4.0917339296 H 1.4151299849 0.8695701632 -3.3579268262 H 2.9183072678 1.7583811438 -3.5828656404 H 1.8327058023 2.2093830009 -2.2772318115 --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 Isofenphos CONF155 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 Isofenphos CONF155 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 Isofenphos CONF155 octanol 0 1