%chk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pirimiphos-methyl CONF14 water 0 1 S 2.3173432536 -0.5396905758 -2.0959946572 P 2.3135058976 0.1641013629 -0.3191839689 O 1.2827201131 1.3775408059 0.0408313463 O 2.1062996471 -0.9662514543 0.7827640717 O 3.5973851227 1.0105234377 0.1163988991 N -2.4467404151 -1.1976122133 -0.5792831933 N -2.7414371112 1.0243461372 -0.0153900325 N -0.5772448090 0.0884412493 -0.2452129518 C -3.8818713494 -1.4155279235 -0.4800432484 C -1.5781011354 -2.3544711551 -0.7474533527 C -1.9146590661 0.0004051250 -0.2631675867 C -4.3919097935 -1.6599645746 0.9311048847 C -1.0953786769 -2.9867844977 0.5485280978 C -2.1956192610 2.2057521861 0.2428993607 C -0.0700988507 1.2647559873 0.0089177490 C -0.8179726346 2.3989174813 0.2632602757 C -3.1136947992 3.3532753921 0.5104277403 C 2.0082833017 -0.6603136650 2.1832471880 C 4.9050985942 0.4443182348 -0.0288080553 H -4.4006625825 -0.5640385904 -0.9166161386 H -4.1172290382 -2.2741423800 -1.1090196704 H -2.1370599274 -3.0887518048 -1.3276397918 H -0.7217013348 -2.0678806673 -1.3567722116 H -3.9688478733 -2.5651959305 1.3653218103 H -4.1604874817 -0.8251479788 1.5920472686 H -5.4761326115 -1.7787370355 0.9136661055 H -0.5621312851 -2.2725826590 1.1754447856 H -1.9195619155 -3.3984820657 1.1300842752 H -0.4109336522 -3.8053649939 0.3220408465 H -0.3701008561 3.3579597496 0.4784781157 H -4.1474960493 3.0252170915 0.5865991179 H -2.8386748359 3.8643786447 1.4332373680 H -3.0462953692 4.0890945397 -0.2925936109 H 2.0609419074 -1.6094168301 2.7093006274 H 1.0574499902 -0.1800356936 2.4126739492 H 2.8276984194 -0.0239504633 2.5160111281 H 5.6082954819 1.1999699025 0.3097547153 H 5.1128457558 0.2004744000 -1.0706039222 H 5.0204907436 -0.4504786988 0.5831497891 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Pirimiphos-methyl CONF14 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF14/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 Pirimiphos-methyl CONF14 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Pirimiphos-methyl CONF14 water 0 1