%chk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Chlorpyrifos/ CONF17 water 0 1 Cl -0.1852962895 3.3972049350 -0.0428958189 Cl -4.5539952664 0.2823521280 0.4692443686 Cl -2.6357397037 -2.2243386076 0.1802224701 S 1.9293077428 -1.3305874530 -2.2396969116 P 2.1391715111 -0.4864768776 -0.5396469204 O 1.9744435245 -1.3637498241 0.7728437577 O 3.5259127262 0.2508903544 -0.3723555401 O 1.1432625307 0.8044389539 -0.2565865349 N -0.7280324338 -0.4940539231 -0.0583340687 C 1.4367856678 -2.7075375803 0.7860456060 C 3.9212653809 1.0127317076 0.8000518261 C -0.1816168751 0.6944896207 -0.0989972507 C 0.7752434523 -2.9500281820 2.1163347806 C 3.9813091903 2.4814514752 0.4711053416 C -0.9380217900 1.8594056277 0.0219119825 C -2.2998138296 1.7352913155 0.1987500805 C -2.8658714050 0.4685215409 0.2483814734 C -2.0218987652 -0.6229482874 0.1152097489 H 0.7247772076 -2.8310014100 -0.0284690469 H 2.2643570162 -3.3983388410 0.6234203407 H 3.2463024797 0.8234128500 1.6357071610 H 4.9031125578 0.6320803898 1.0775163889 H 1.4759351326 -2.8434220288 2.9442727006 H -0.0642975360 -2.2746874050 2.2784992099 H 0.3917039742 -3.9702421733 2.1349713027 H 4.6652286314 2.6789106455 -0.3544517470 H 3.0004597969 2.8841115340 0.2195559369 H 4.3487332992 3.0213768001 1.3445019157 H -2.9211640103 2.6148615086 0.3004875554 --Link1-- %oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Chlorpyrifos/ CONF17 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/water/CONF17/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 Chlorpyrifos/ CONF17 water 0 1 --Link1-- %oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Chlorpyrifos/ CONF17 water 0 1