%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Temephos CONF304 water 0 1 S 0.0622939247 -3.5588105437 0.0610168178 S -5.0456183056 -0.0106829429 2.8997397907 S 3.6842650466 2.3627755655 -0.1976264919 P -5.1716849051 0.9146957377 1.2316306423 P 5.0242820310 1.2616772733 -1.0095182078 O -4.5700706641 0.1209254561 -0.0541583492 O 4.9475192683 -0.3216331632 -0.6881848638 O -4.4511076564 2.3306695805 1.2510208772 O -6.6152852681 1.2804596589 0.6696235415 O 5.0908981561 1.2262668517 -2.5999129762 O 6.5417417666 1.5588006163 -0.6318371154 C -1.2697384295 -2.3933880382 0.0095262742 C 1.4842441791 -2.5300028154 -0.1622626926 C -3.4647541718 -0.6993656698 0.0046580475 C 3.7721743393 -1.0213309919 -0.5279095522 C -1.1556798661 -1.0979606734 0.5049168033 C 2.4767957108 -2.5223526056 0.8100014718 C -2.4925746144 -2.8299249310 -0.4916511989 C 1.6488941567 -1.7803796792 -1.3236118069 C -2.2469136407 -0.2447242896 0.4895808577 C 3.6269893266 -1.7686133811 0.6274229341 C -3.5953859682 -1.9899615861 -0.4790405553 C 2.7871722039 -1.0158630733 -1.5066928922 C -4.3165389652 3.1512927692 0.0778694016 C -7.6362746437 0.2799794372 0.5614232948 C 5.0276359523 2.4392148815 -3.3614296292 C 6.9189928686 1.8513811736 0.7198079475 H -0.2157485379 -0.7392842842 0.9032452534 H 2.3547724807 -3.0963689534 1.7189325325 H -2.5944447584 -3.8293717514 -0.8950626867 H 0.8877841468 -1.7888320931 -2.0928964963 H -2.1361782119 0.7674659093 0.8574222603 H 4.4019909026 -1.7594481185 1.3828284788 H -4.5468612054 -2.3346670217 -0.8627425304 H 2.9099008899 -0.4479452666 -2.4193479908 H -3.9213639384 2.5862392685 -0.7654933896 H -3.6139932249 3.9392028181 0.3343829516 H -5.2724181786 3.5965036087 -0.1937546133 H -7.3549282247 -0.4929151107 -0.1538015343 H -7.8382483511 -0.1763732146 1.5303788949 H -8.5309371580 0.7852906145 0.2087591988 H 5.0809331406 2.1503351258 -4.4073066727 H 4.0912287162 2.9656287701 -3.1795035779 H 5.8663583482 3.0948349801 -3.1278096785 H 6.6802578862 1.0216504542 1.3852221163 H 7.9943743497 2.0058384374 0.7144046161 H 6.4258402207 2.7557718430 1.0746326281 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Temephos CONF304 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Temephos CONF304 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Temephos CONF304 water 0 1