%chk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF386/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyraclofos CONF386 water 0 1 Cl -6.8628039402 -0.6413980814 1.4013776619 S 3.7692999913 -0.7740172541 -0.2396053137 P 2.7597991655 1.0200188226 -0.0429420242 O 1.7865561199 1.1749258253 -1.3316663218 O 3.8005953821 2.1291081358 -0.4913868641 O 2.0745783090 1.1850561235 1.2598908883 N -1.4407514870 -0.1146297421 -0.8703898345 N -1.0343008074 -0.9135072382 -1.8596341661 C 3.0854429187 -1.7509784345 1.1551712508 C 1.7050850235 -2.3268554347 0.9057108135 C 0.5829027748 0.5188641344 -1.3078341288 C -2.7320295822 -0.2519561236 -0.3241160671 C -0.4926771558 0.7755954640 -0.4987908608 C 0.1985621585 -0.5446002956 -2.1357769320 C 1.6426373712 -3.2872691237 -0.2682731773 C 4.8522763995 2.5415646614 0.4171500648 C -3.7587362354 -0.7804812814 -1.0966828603 C -2.9781715629 0.1431953401 0.9849255759 C -5.0298384119 -0.9085845536 -0.5624662363 C -4.2521612955 0.0301844491 1.5158320312 C 5.2182727862 3.9677184822 0.1053011705 C -5.2707546474 -0.4963468525 0.7386148858 H 3.1160286718 -1.1357945661 2.0518137222 H 3.8192509901 -2.5483486032 1.2847861800 H 1.4158108820 -2.8494557183 1.8217487106 H 0.9818561533 -1.5182747454 0.7789779082 H -0.6512069113 1.5250152952 0.2583127342 H 2.3207892963 -4.1299446670 -0.1230867909 H 1.9154037874 -2.7994831112 -1.2046572486 H 0.6362242171 -3.6876969870 -0.3900470751 H 0.7679275174 -1.0342543863 -2.9099564037 H 5.7033864222 1.8733019648 0.2822085276 H 4.5096965907 2.4532465808 1.4496241108 H -3.5776683303 -1.0878185296 -2.1165558587 H -2.1842859185 0.5288553527 1.6101687557 H -5.8258456969 -1.3183938154 -1.1687526237 H -4.4365203502 0.3407521166 2.5349609074 H 5.5762293754 4.0786845046 -0.9177918121 H 4.3733381752 4.6386189403 0.2585296533 H 6.0188966293 4.2800425450 0.7756493390 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF386/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 CONF386 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF386/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 CONF386 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF386/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Pyraclofos CONF386 water 0 1