%chk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Pirimiphos-methyl CONF14 octanol 0 1 S 2.3323810782 -0.4855383845 -2.1041224217 P 2.3309950417 0.1820329715 -0.3140868917 O 1.2862714609 1.3765405595 0.0752770279 O 2.1483576800 -0.9687875750 0.7694594057 O 3.6057690228 1.0346864935 0.1327795957 N -2.4371661343 -1.2181997710 -0.5041969676 N -2.7315277378 1.0107908682 -0.0026976635 N -0.5640891350 0.0755817674 -0.2003465990 C -3.8781114421 -1.4102917892 -0.4491627462 C -1.5814329594 -2.3707479240 -0.7399043059 C -1.9008945813 -0.0146086803 -0.2274579618 C -4.4358788623 -1.5779664243 0.9555181781 C -1.1156202224 -3.0807955387 0.5211894359 C -2.1932564235 2.1988111070 0.2324263038 C -0.0615304089 1.2595275824 0.0303913430 C -0.8159831322 2.3971551553 0.2556242114 C -3.1251449141 3.3420667181 0.4732050951 C 2.0367752987 -0.6874467649 2.1720873535 C 4.9204717261 0.4943484822 -0.0277822401 H -4.3713130621 -0.5732158139 -0.9428354541 H -4.1043917203 -2.2973919358 -1.0412431639 H -2.1446930746 -3.0650658253 -1.3644682064 H -0.7168278912 -2.0586885282 -1.3250861888 H -4.0138609314 -2.4497854710 1.4558926689 H -4.2394418444 -0.7011339868 1.5723677433 H -5.5177931305 -1.7143961112 0.9098045375 H -0.5231633081 -2.4239099726 1.1588648203 H -1.9537532505 -3.4594164400 1.1072659847 H -0.4890481122 -3.9331697653 0.2525043743 H -0.3731743137 3.3631965411 0.4505865970 H -4.1577126931 3.0022584461 0.5157400594 H -2.8858564705 3.8528981349 1.4067821017 H -3.0396763579 4.0816026573 -0.3250295205 H 2.1552128179 -1.6369439228 2.6881304002 H 1.0562909442 -0.2748808411 2.4105003640 H 2.8114760221 -0.0007061842 2.5142390119 H 5.6118648172 1.2341878146 0.3700234522 H 5.1491217163 0.3205118601 -1.0803958959 H 5.0426226752 -0.4379208235 0.5269121581 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF14/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 CONF14 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF14/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 CONF14 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/octanol/CONF14/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 CONF14 octanol 0 1