%chk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Phosmet CONF23 water 0 1 S -1.7699230252 0.0496658313 -1.7829658819 S -3.6611881034 1.3094690920 0.5896633384 P -2.1830227812 0.1327637776 0.2477771671 O 0.6938318792 -2.3002242757 0.5421891434 O 1.3821656416 0.9453121381 -2.5805970420 O -0.8152577868 0.4993886463 1.0048743642 O -2.3306947091 -1.4098150729 0.6306118655 N 0.7826422490 -0.8104653783 -1.2203434406 C 2.3483158840 -0.5361302198 0.4290047527 C 2.5642079553 0.4490467259 -0.5212432203 C 1.1940274147 -1.3490627052 -0.0021853672 C 1.5523213661 0.2889735928 -1.5843107183 C -0.4124429117 -1.1865885344 -1.9033168864 C 3.1293880417 -0.6366601744 1.5597015868 C 3.5693765725 1.3812927612 -0.3827554607 C 4.1483315736 0.3015751453 1.7116834420 C 4.3636235138 1.2926409607 0.7586435292 C -0.3486346866 1.8499227057 1.0759973815 C -2.4561282160 -1.8108795017 2.0051363323 H -0.2304683256 -1.2783888664 -2.9733598802 H -0.7527891044 -2.1519684903 -1.5397795568 H 2.9603515597 -1.4051691920 2.3018803811 H 3.7366313532 2.1529057061 -1.1221505587 H 4.7825576212 0.2616450888 2.5867966328 H 5.1617154749 2.0067345748 0.9092870285 H -1.0882049848 2.4931735208 1.5529227011 H -0.1175374909 2.2420809750 0.0842684913 H 0.5577470373 1.8354542420 1.6758545734 H -2.8167132027 -2.8353697225 1.9976002045 H -3.1742138922 -1.1856254084 2.5368277610 H -1.4928609210 -1.7695135135 2.5105433208 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Phosmet CONF23 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/water/CONF23/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 Phosmet CONF23 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Phosmet CONF23 water 0 1