%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Isofenphos CONF144 octanol 0 1 S 2.2352216323 2.3495692539 -1.1497852346 P 1.5619036893 0.7760413826 -0.2640476308 O 0.5791080341 1.0465113972 1.0161161991 O 0.5623329846 -0.1455417260 -1.1157934697 O -2.4787560638 -1.2722036485 -0.0959580682 O -0.9614928635 -1.2912589253 1.5510153562 N 2.7310749114 -0.1799455653 0.3589537255 C 2.5304064079 -1.3869493378 1.1653308195 C 3.4950565938 -2.4679544758 0.7046547697 C 2.6854407964 -1.0900239830 2.6498853263 C -0.6652487669 1.6005266077 0.8738509165 C -1.7892993305 0.7856894815 0.7293147694 C 0.6584071421 -0.2957011367 -2.5405855902 C -2.5549523116 -2.7177334875 -0.1529890608 C -0.7893121543 2.9807118400 0.8851755577 C -3.0401493094 1.3854345249 0.5949448497 C -1.6745097416 -0.6967423796 0.7796449898 C -2.0442662092 3.5591873132 0.7719578388 C -3.1712722841 2.7637839669 0.6251786098 C -1.5203187225 -3.2346575531 -1.1316879269 C -3.9715020952 -3.0551319902 -0.5616500769 C 1.7588118751 -1.2433423840 -2.9512010626 H 1.5144723541 -1.7386386427 0.9827260167 H 3.6447792486 0.2479870515 0.4289996618 H 3.3390383607 -2.7153390113 -0.3460006761 H 3.3560758917 -3.3786705253 1.2883710337 H 4.5326936990 -2.1496321344 0.8284910491 H 2.5141246625 -1.9896926850 3.2426320605 H 3.6935979235 -0.7323928043 2.8723368074 H 1.9771923650 -0.3322957602 2.9844214122 H -0.3154071156 -0.6733762450 -2.8502441358 H 0.7963649299 0.6854844209 -3.0006643692 H -2.3583946000 -3.1229810681 0.8415280992 H 0.0943758571 3.5953936184 0.9927168345 H -3.9225373746 0.7688944943 0.4848044689 H -2.1378225285 4.6370236067 0.7940968325 H -4.1508546732 3.2141096876 0.5371970600 H -0.5044507298 -2.9969038732 -0.8151766410 H -1.5938755062 -4.3204980986 -1.2008053142 H -1.6809129153 -2.8248214902 -2.1305554505 H -4.6962702140 -2.6746715849 0.1593100096 H -4.0888153927 -4.1380681761 -0.6063291641 H -4.2158477271 -2.6513658408 -1.5456334370 H 1.6526209506 -2.2152389689 -2.4676937023 H 2.7484125634 -0.8455360407 -2.7243988074 H 1.7071775168 -1.4009879790 -4.0292697513 --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 CONF144 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 CONF144 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 CONF144 octanol 0 1