%chk=/home/apulgar/almacen/pesticidas/G1_new/Profenofos/gaussian/water/CONF732/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Profenofos CONF732 water 0 1 Br 4.2559944136 1.6304272721 0.8173350369 Cl -0.3132607261 -1.2601521188 1.8451380733 S -3.6842700892 -1.3637506290 -1.4957585969 P -2.1734572058 0.0113333609 -1.3139408685 O -0.8693102823 -0.9237239430 -1.0228542405 O -2.3518087732 0.7723425282 0.0665280054 O -2.0705070630 0.8615731535 -2.5219020314 C -3.6437661253 -2.2850678341 0.0946737596 C -2.7832526867 -3.5336178871 0.0434786553 C -2.8645990261 -4.2995465889 1.3553981366 C 0.2994472421 -0.3342057246 -0.6140945572 C -2.4008074381 2.2140146736 0.2009790751 C 0.6811245472 -0.4213767400 0.7189278445 C 1.1100905182 0.3280078596 -1.5205412509 C -1.0372141453 2.7736059698 0.5139022874 C 1.8638111049 0.1566054181 1.1515204813 C 2.2952330653 0.9107231400 -1.1034021879 C 2.6562799960 0.8264906128 0.2325786160 H -4.6889614344 -2.5426230710 0.2718830462 H -3.3464243973 -1.6097732808 0.8966955633 H -3.1167196087 -4.1703311216 -0.7782519086 H -1.7473986763 -3.2667090491 -0.1646689470 H -2.2507056501 -5.1994470589 1.3166518714 H -2.5124894555 -3.6954989521 2.1931389133 H -3.8881060535 -4.6068438146 1.5751870971 H -2.8158935248 2.6612273278 -0.7022353834 H -3.0977184647 2.3991183038 1.0161473594 H 0.8224757674 0.3803111136 -2.5620315889 H -1.1275077962 3.8475603660 0.6814451408 H -0.6195095661 2.3298962839 1.4176294519 H -0.3371018594 2.6230014779 -0.3084330403 H 2.1443979025 0.0829315472 2.1932567992 H 2.9156090232 1.4237388645 -1.8250008595 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Profenofos/gaussian/water/CONF732/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Profenofos CONF732 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Profenofos/gaussian/water/CONF732/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 Profenofos CONF732 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Profenofos/gaussian/water/CONF732/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Profenofos CONF732 water 0 1