%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Isoxathion CONF130 gas 0 1 S -2.0609832845 0.4725960726 2.2099050185 P -2.3996822748 -0.3996236221 0.5495493322 O -1.1848858039 -1.3209785795 -0.0476795561 O -2.7668079410 0.5244098268 -0.6975843688 O -3.5373770600 -1.4996715784 0.5886374752 O 1.6512868765 -0.2401942080 -1.5544030341 N 0.3816801092 -0.7151843382 -1.5956621582 C 2.0447079581 -0.0531897441 -0.2903575599 C 3.3967340411 0.4361999505 -0.0661758350 C 0.0222824069 -0.8154436422 -0.3528388803 C 1.0312899869 -0.4025892794 0.5446364743 C -2.6876379697 1.9568606623 -0.6885537533 C -3.9303319911 -2.2771043156 -0.5570307643 C 3.8727809700 0.5805930395 1.2368639858 C 4.2345449192 0.7572541147 -1.1342644523 C 5.1590879017 1.0340946868 1.4675056042 C 5.5209002578 1.2122101329 -0.8974092333 C -1.2872064047 2.4471690487 -0.9713246047 C -5.0929779956 -3.1486194894 -0.1505894146 C 5.9881761901 1.3514250686 0.4007939135 H 0.9838400356 -0.3805427993 1.6186715416 H -3.3798199515 2.2797339080 -1.4654576767 H -3.0469244857 2.3391452249 0.2689185647 H -4.2123414580 -1.6112110969 -1.3752422890 H -3.0887348008 -2.8861696006 -0.8920496100 H 3.2371042992 0.3332747222 2.0771616565 H 3.8865561547 0.6512452335 -2.1525724868 H -0.8954905264 2.0256549178 -1.8962491776 H -1.2968717507 3.5332161601 -1.0691334203 H -0.6070976088 2.1960507000 -0.1570111430 H -4.8195468138 -3.8221064270 0.6605907726 H -5.9463924371 -2.5519949276 0.1690185392 H -5.4047925924 -3.7551742349 -1.0008765125 H 5.5159541524 1.1389605575 2.4832697615 H 6.1619760598 1.4575177930 -1.7334685811 H 6.9946582385 1.7045355502 0.5814892545 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Isoxathion CONF130 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Isoxathion CONF130 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Isoxathion CONF130 gas 0 1