%chk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pirimiphos-methyl CONF12 water 0 1 S 1.8595847960 -1.4712531123 2.0170351395 P 2.2413144756 -0.1103671553 0.7283081559 O 1.2813398126 1.2072362227 0.6898281914 O 3.5651064233 0.7531082094 0.9623159739 O 2.3182021757 -0.6848236166 -0.7541371965 N -2.4039152595 -1.0558437953 -0.8158682012 N -2.6462681722 1.1652173857 -0.2488833183 N -0.5519034326 0.0685087893 -0.0592899621 C -3.8276429762 -1.1628891096 -1.0891139145 C -1.6114960890 -2.2641274316 -0.9798126351 C -1.8590222617 0.0866330011 -0.3620935416 C -4.1938677918 -0.8194401599 -2.5221274175 C -1.5605343904 -3.1178065635 0.2755722321 C -2.0952847616 2.2835024979 0.2024042792 C -0.0404975827 1.1870737770 0.3819388410 C -0.7510883754 2.3597826620 0.5512894721 C -2.9671863972 3.4881826704 0.3345732346 C 4.8334461111 0.0948017850 1.0717841407 C 2.5309405497 0.1639814844 -1.8946079532 H -4.1224693502 -2.1908568968 -0.8709276733 H -4.3810343109 -0.5321863086 -0.3967248464 H -2.0555417765 -2.8321385381 -1.7990402302 H -0.6039082483 -2.0010737398 -1.2975186241 H -5.2657640317 -0.9480478224 -2.6758253166 H -3.9423873941 0.2134743299 -2.7618658948 H -3.6764708875 -1.4682579589 -3.2303263766 H -1.0207649144 -4.0445941575 0.0774772839 H -1.0481539724 -2.5990482106 1.0861673059 H -2.5626408507 -3.3829011314 0.6162394459 H -0.2970490831 3.2682985732 0.9189632619 H -3.0505553305 3.7848233366 1.3813256443 H -2.5381570992 4.3352259277 -0.2015085448 H -3.9665279666 3.3007469365 -0.0505611102 H 4.8201503848 -0.6562400977 1.8626340929 H 5.5620251206 0.8623370632 1.3199929570 H 5.1154962849 -0.3753237035 0.1289862522 H 3.3381226746 0.8768863951 -1.7288179182 H 1.6174888166 0.7004327353 -2.1500659312 H 2.8010120555 -0.4896854296 -2.7195925154 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF12/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 CONF12 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF12/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 CONF12 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pirimiphos-methyl/gaussian/water/CONF12/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 CONF12 water 0 1