%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Heptenophos CONF22 octanol 0 1 Cl 1.4638625803 -2.0799445865 1.9065017761 P -1.8030961107 0.5439916767 -0.7189615902 O -0.6939377884 0.0702868009 0.3719689167 O -2.2774164764 -0.7707278798 -1.4520437636 O -3.0109620695 0.9013553722 0.2356855001 O -1.3226566227 1.5667158237 -1.6626737726 C 1.4401104595 0.1837112704 -1.1411663006 C 2.5194563619 -0.7557149083 -0.4929280527 C 1.9925416416 1.6139771783 -1.0581173955 C 0.5531945547 -0.2725497036 -0.0178303373 C 1.4521597330 -1.0850555583 0.5211487356 C 3.5807774380 0.1902281275 -0.0252268189 C 3.2847129133 1.4551344550 -0.3092389945 C -2.7940926214 -1.9143241249 -0.7569802933 C -2.9544556505 2.0036257220 1.1525750111 H 1.1149693839 -0.1120424810 -2.1386766528 H 2.8733017392 -1.5947608752 -1.0952877918 H 1.3098280063 2.2999220325 -0.5496845868 H 2.1579450354 2.0341554186 -2.0532123428 H 4.4661088097 -0.1378522277 0.5041299571 H 3.8935066306 2.3055368571 -0.0262004071 H -3.7896968377 -1.7116020597 -0.3638882924 H -2.1363109838 -2.2247859619 0.0549195112 H -2.8560630692 -2.7174029423 -1.4864583914 H -2.6381107686 2.9198908411 0.6540826677 H -2.2798455085 1.7842786225 1.9796830449 H -3.9606831398 2.1391626457 1.5396397096 --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 Heptenophos CONF22 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 Heptenophos CONF22 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 Heptenophos CONF22 octanol 0 1