%chk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/water/CONF51/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Omethoate CONF51 water 0 1 S -0.7474813844 1.6863918620 0.1400905586 P 1.1408175213 0.8890658253 -0.1741746528 O 1.2500199358 0.8881498015 -1.7589276062 O 1.0836096142 -0.6732064043 0.1477177929 O 2.1360579715 1.6686867686 0.5958273597 O -2.2788911714 -1.8621250056 -0.6591237994 N -1.9425187543 -0.8739955482 1.3356681347 C -1.7889486017 0.4546309651 -0.7046208031 C -1.9982664519 -0.8690473942 0.0053693884 C 2.3449932527 0.2267106560 -2.4201207448 C 1.3734503173 -1.1550272318 1.4684309304 C -2.0692725302 -2.0929277032 2.1004156769 H -2.7628485023 0.9368558501 -0.8209877331 H -1.4093395106 0.2667771155 -1.7070349111 H -1.6245423171 -0.0477520826 1.8169400677 H 3.2989472512 0.4641749480 -1.9494770010 H 2.3556185415 0.5918011259 -3.4433007011 H 2.1960574265 -0.8516959099 -2.4244974259 H 2.4422521678 -1.0960733792 1.6692299339 H 1.0599214869 -2.1944103162 1.4952369341 H 0.8316646503 -0.6013423091 2.2353116459 H -1.4069938130 -2.8730677492 1.7276609665 H -3.0903209730 -2.4724895036 2.0871649725 H -1.7999925529 -1.8823496921 3.1305634832 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/water/CONF51/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Omethoate CONF51 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/water/CONF51/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 Omethoate CONF51 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/water/CONF51/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Omethoate CONF51 water 0 1