%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Ethion CONF161 octanol 0 1 S -0.5361655438 -1.3300055543 0.8150810878 S 0.4150147438 1.5809282138 0.6711078584 S -3.5201261669 0.1362102838 1.5345558112 S 3.3692556981 -0.0382831447 1.1995105124 P -2.4739315198 -0.7806939487 0.2081629496 P 2.2798627251 0.9578352820 -0.0397741546 O -2.3451675381 0.0630819115 -1.1322542687 O -2.9841577419 -2.1972705672 -0.3279635665 O 1.8810528779 0.2258436576 -1.4001534182 O 2.8861066519 2.3317557160 -0.5880722201 C -0.0376146610 0.1641945697 1.7053554578 C -1.6091476072 -0.3862872799 -2.2910905310 C -3.4378577948 -3.2336880067 0.5708341613 C 2.8609363312 -0.5263377440 -2.1534580040 C 3.8199203433 3.1416024291 0.1533359079 C -1.1971406011 0.8224545516 -3.0890843138 C -4.9433788232 -3.2954856163 0.5977309663 C 2.6287416951 -2.0055037919 -1.9857390288 C 3.1706378318 3.9061324901 1.2800980383 H -0.8484125235 0.5003055643 2.3535266022 H 0.8045007257 -0.1139667938 2.3400164258 H -0.7323067633 -0.9592881527 -1.9819814857 H -2.2537044000 -1.0437809197 -2.8764437339 H -3.0107708129 -4.1608280578 0.1903869624 H -3.0365094884 -3.0750010898 1.5749497574 H 2.7330118705 -0.2191102855 -3.1910589475 H 3.8749967237 -0.2535225900 -1.8525958383 H 4.6296513428 2.5099473033 0.5238030313 H 4.2386816129 3.8223932682 -0.5863492200 H -0.6470137068 0.4942568025 -3.9716211504 H -2.0612567461 1.3940727600 -3.4288489374 H -0.5478609794 1.4811684721 -2.5132473839 H -5.2547775534 -4.1340895103 1.2218767591 H -5.3750182309 -2.3868304857 1.0164671463 H -5.3551566591 -3.4513733505 -0.3996889357 H 1.6219255098 -2.2892893477 -2.2941894532 H 3.3359965836 -2.5534774201 -2.6096386082 H 2.7780047563 -2.3189665581 -0.9526067894 H 2.3407728986 4.5193427050 0.9282620089 H 2.8083509170 3.2484001721 2.0704129346 H 3.9124781870 4.5725827447 1.7222084452 --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 Ethion CONF161 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 Ethion CONF161 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 Ethion CONF161 octanol 0 1