%chk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/octanol/CONF172/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Tebupirimfos CONF172 octanol 0 1 S 1.9690246910 -1.1728701775 1.9206883289 P 1.8629155461 -0.8934980197 0.0248258318 O 1.8502999950 0.6164596093 -0.4713479777 O 0.5627625782 -1.5160514095 -0.7301960263 O 2.9287553066 -1.6338859040 -0.8882920429 N -2.3541836777 0.5363862334 -1.2440781275 N -2.6388564369 -0.6981798026 0.7337863353 C -4.3758956334 0.8934137596 0.0481020657 C -4.1019441445 2.3934241623 0.2159497302 C -5.1008863853 0.3738652375 1.2857274180 C -5.2578877986 0.6717767874 -1.1851477767 C -3.0473432316 0.1918085994 -0.1594394719 C 1.9226975176 1.7902542808 0.3855270192 C -0.6630773016 -0.9398766521 -0.5277931140 C -1.1712038991 -0.0178648523 -1.4278592674 C -1.4539408525 -1.2662373521 0.5550699980 C 2.6546412753 2.8533367970 -0.4008550787 C 0.5304482113 2.2142829528 0.7963867831 C 4.2914306753 -1.8415545846 -0.4669478752 C 5.0891981807 -0.5615730854 -0.4213923407 H -5.0397017468 2.9329248300 0.3632958406 H -3.6096871039 2.8152796268 -0.6608232071 H -3.4687677796 2.5899255285 1.0839203025 H -4.5237487802 0.5291982930 2.1977800760 H -6.0480004027 0.9041925559 1.4022352924 H -5.3271942204 -0.6907085660 1.2129444112 H -4.7932994370 1.0596055867 -2.0915438757 H -6.2146677291 1.1816608448 -1.0564842505 H -5.4681220433 -0.3882029466 -1.3420074709 H 2.5011708652 1.5285560564 1.2750573091 H -0.6100544938 0.2661469188 -2.3125861075 H -1.1331867074 -2.0011787915 1.2856641821 H 2.1135519769 3.1254672520 -1.3085134459 H 2.7541544629 3.7505729447 0.2104622701 H 3.6579377345 2.5279841261 -0.6778078056 H -0.0836620664 2.4736393389 -0.0673104038 H 0.5964545427 3.0953659947 1.4360372973 H 0.0228744961 1.4358207313 1.3674913000 H 4.2963311841 -2.3443367278 0.5024137687 H 4.7029937310 -2.5295318471 -1.2034550673 H 4.7561985647 0.1052662347 0.3754654775 H 6.1334398018 -0.8060680163 -0.2227681433 H 5.0467651855 -0.0268853269 -1.3703245574 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/octanol/CONF172/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 Tebupirimfos CONF172 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/octanol/CONF172/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 Tebupirimfos CONF172 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/octanol/CONF172/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Tebupirimfos CONF172 octanol 0 1