%chk=/home/apulgar/almacen/pesticidas/G1_new/Propetamphos/gaussian/water/CONF153/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Propetamphos CONF153 water 0 1 S -1.4894586870 -0.1406800100 2.4109965985 P -1.9852558489 -0.2420864681 0.5564062852 O -1.1597960676 -1.3439660554 -0.3411582695 O 3.0127787618 0.6413373740 0.1130274806 O -3.3931516917 -0.9263535164 0.2152523391 O 3.0817281634 -1.1438141317 -1.2324185584 N -1.9605815488 1.1886663856 -0.2428028411 C 4.4362290447 0.8608773646 -0.0119696120 C -2.1400567632 1.2883712770 -1.6907420383 C 0.1576318877 -1.3572802005 -0.6706411373 C 5.1854832053 -0.0337752759 0.9558157301 C 4.6646694331 2.3305997273 0.2656928627 C -2.7589168511 2.6166403151 -2.0700376978 C 1.0218235076 -0.4327290969 -0.2158303682 C 2.4522460867 -0.3874261570 -0.5211494065 C 0.4236626529 -2.5159970551 -1.5627837958 C -4.5824491967 -0.3939256997 0.8053413354 H 4.7408780784 0.6374923343 -1.0365427673 H -2.7885002887 0.4768273452 -2.0194028406 H -1.1827199264 1.1584392310 -2.2020200814 H -1.3948773401 1.9176446013 0.1716422017 H 4.8962703775 0.1741966254 1.9871029346 H 6.2563176734 0.1497809934 0.8656136358 H 5.0164834164 -1.0915236637 0.7560438629 H 4.3669917401 2.5994557392 1.2803232666 H 4.1180001022 2.9607483042 -0.4361114489 H 5.7249002881 2.5583110694 0.1575695521 H -2.1347003348 3.4517666290 -1.7486177926 H -2.8653832019 2.6800602387 -3.1529596190 H -3.7465260573 2.7351896845 -1.6242854667 H 0.6789276498 0.3465051478 0.4515426269 H 0.1176234192 -3.4381236548 -1.0653931766 H 1.4649518410 -2.6005548173 -1.8424119742 H -0.1765076147 -2.4261090473 -2.4701853717 H -4.7780955742 0.6188467844 0.4512163413 H -5.3998688029 -1.0428599500 0.5011956239 H -4.5148200878 -0.3902584427 1.8939829537 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Propetamphos/gaussian/water/CONF153/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Propetamphos CONF153 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Propetamphos/gaussian/water/CONF153/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 Propetamphos CONF153 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Propetamphos/gaussian/water/CONF153/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Propetamphos CONF153 water 0 1