%chk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Pirimiphos-methyl CONF12 octanol 0 1 S 1.8711800731 -1.4706022299 2.0109683676 P 2.2498311319 -0.1124629292 0.7199154364 O 1.2899248317 1.2059519825 0.6782017158 O 3.5740796341 0.7523151261 0.9505089099 O 2.3288467117 -0.6865038984 -0.7626440089 N -2.3939966963 -1.0700974635 -0.8077011175 N -2.6329136455 1.1517922127 -0.2623876041 N -0.5384665692 0.0599743199 -0.0620037027 C -3.8192232701 -1.1635973648 -1.0763591507 C -1.6031097695 -2.2774094647 -0.9782998403 C -1.8446336577 0.0744194852 -0.3656331654 C -4.1920389304 -0.7557763576 -2.4912052294 C -1.5561608967 -3.1377832288 0.2731936294 C -2.0879592587 2.2730516942 0.1860369545 C -0.0296721624 1.1816373487 0.3753257757 C -0.7449119446 2.3536270607 0.5399073307 C -2.9691334572 3.4733398771 0.3034490221 C 4.8362192441 0.0958571301 1.1025676412 C 2.4901353873 0.1607946325 -1.9088590062 H -4.1142858601 -2.1996389494 -0.9002353246 H -4.3679693609 -0.5592834724 -0.3555884993 H -2.0440411341 -2.8405224230 -1.8031220292 H -0.5933246198 -2.0118412975 -1.2880394162 H -5.2634384304 -0.8863570940 -2.6505215495 H -3.9518522725 0.2908375979 -2.6784679143 H -3.6703598237 -1.3640066055 -3.2321440387 H -1.0149771562 -4.0640502375 0.0737990450 H -1.0453898708 -2.6227378614 1.0873496770 H -2.5586820285 -3.4057145011 0.6115894558 H -0.2930067904 3.2640811509 0.9062047453 H -3.0557048040 3.7852697214 1.3458101366 H -2.5506762580 4.3173389790 -0.2465179114 H -3.9667444641 3.2678614683 -0.0785898805 H 4.8071861682 -0.6362071790 1.9115684619 H 5.5621009911 0.8683511808 1.3470896208 H 5.1392069205 -0.3990110517 0.1781498210 H 3.2362252377 0.9391821519 -1.7473154271 H 1.5402208501 0.6194567610 -2.1843849879 H 2.8216966829 -0.4784976364 -2.7236967950 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF12/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 Pirimiphos-methyl CONF12 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF12/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 Pirimiphos-methyl CONF12 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Pirimiphos-methyl CONF12 octanol 0 1