%chk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF368/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyraclofos CONF368 water 0 1 Cl -6.7574578432 -1.2571844909 -1.1161574426 S 2.6851622466 0.8010407076 -1.5177968833 P 3.0816587384 0.7940837399 0.5128706652 O 1.7865903427 1.4354996373 1.2531778348 O 4.0207270966 2.0464613106 0.7603716638 O 3.4983231260 -0.5294794351 1.0322495261 N -1.3335242120 -0.1194212519 0.9319669002 N -0.8187022807 -0.8923699135 1.8925745162 C 2.6576318274 -0.9916865227 -1.9142612808 C 1.3656269278 -1.6987608507 -1.5532356777 C 0.6492923239 0.6729224260 1.2970735932 C -2.6254626992 -0.3834747037 0.4355148945 C -0.4709697104 0.8450700657 0.5314256334 C 0.3874953432 -0.4278360118 2.1267708443 C 0.1546825870 -1.1979065449 -2.3206060974 C 5.4182677487 2.0186687737 0.3848887358 C -3.1083295039 0.2913733023 -0.6800169995 C -3.4235122535 -1.3307968067 1.0683125521 C -4.3819444666 0.0261621084 -1.1556962693 C -4.6933794224 -1.6012441483 0.5892553057 C 6.2778350207 1.4576857647 1.4895766046 C -5.1679514050 -0.9202519158 -0.5198572415 H 3.5226644648 -1.4577205510 -1.4469792030 H 2.8233031741 -1.0145415696 -2.9930230321 H 1.5197576681 -2.7594851884 -1.7705986485 H 1.1944482286 -1.6342071270 -0.4765684596 H -0.6959605063 1.5769516018 -0.2252746819 H -0.0261810526 -0.1361647848 -2.1481522096 H -0.7447136539 -1.7373655261 -2.0227922335 H 0.2850187888 -1.3409481341 -3.3947892790 H 1.0216422136 -0.8777706715 2.8745250878 H 5.6738158744 3.0555662364 0.1765439967 H 5.5469208738 1.4551473647 -0.5425314944 H -2.5102367011 1.0259605721 -1.2005824753 H -3.0619460720 -1.8620969412 1.9360294958 H -4.7474498571 0.5573139678 -2.0236480374 H -5.3050428844 -2.3402591158 1.0882414643 H 7.3255965010 1.5602555050 1.2070292509 H 6.1298779286 1.9998999468 2.4233023854 H 6.0823051882 0.4003729600 1.6638395240 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF368/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Pyraclofos CONF368 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF368/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 Pyraclofos CONF368 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF368/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Pyraclofos CONF368 water 0 1