%chk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF496/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Temephos CONF496 water 0 1 S -0.1501186539 -3.2715952231 0.0076324830 S -3.9713438467 2.5410871265 -0.2401531046 S 6.1676038140 -0.8968592758 -1.5582715210 P -5.2746986387 1.4550388893 0.6422879316 P 5.4640343767 0.6951948193 -0.7549917481 O -5.1513169668 -0.1421896529 0.3610158602 O 4.4083776658 0.4833224372 0.4506527628 O -6.8112287170 1.6685729984 0.2885882488 O -5.2650325270 1.6290559958 2.2200405725 O 6.5071114994 1.6807349523 -0.0684558813 O 4.6374516394 1.6856602436 -1.6872625299 C -1.6019416684 -2.2643552314 0.1110168818 C 1.1642283805 -2.0939485395 0.1518936906 C -3.9506431694 -0.8113695434 0.2934122809 C 3.3349410754 -0.3831581235 0.3219236949 C -1.8835627272 -1.5307371231 1.2605357046 C 1.0645257746 -0.7897313298 -0.3227715402 C -2.5086826414 -2.2684100554 -0.9419073622 C 2.3610011286 -2.5312724682 0.7137045318 C -3.0515098002 -0.7938029825 1.3522593882 C 2.1472017218 0.0705243574 -0.2297957434 C -3.6881432986 -1.5429676451 -0.8515861263 C 3.4534747358 -1.6808699821 0.7878982552 C -7.2660754717 1.6919323264 -1.0703909018 C -6.1229708289 0.8701972652 3.0894955868 C 7.6141608785 1.1853647832 0.6951750151 C 5.1507566056 2.1012608950 -2.9596062786 H -1.1923562480 -1.5324389283 2.0932330374 H 0.1455419237 -0.4318065504 -0.7679310296 H -2.2982230902 -2.8310813375 -1.8418015398 H 2.4496624171 -3.5386238060 1.1003501965 H -3.2626361821 -0.2383054423 2.2567777680 H 2.0584443381 1.0884504023 -0.5856854089 H -4.3958421367 -1.5449448164 -1.6703827413 H 4.3808469235 -2.0230924538 1.2273592639 H -7.1329663218 0.7203546026 -1.5456551222 H -6.7394200305 2.4544144020 -1.6441946234 H -8.3247554216 1.9333882340 -1.0395884775 H -5.7637622941 1.0408547483 4.1004031110 H -7.1528729897 1.2151025428 3.0114779066 H -6.0752516416 -0.1963725367 2.8726361966 H 7.2718844944 0.6436916082 1.5766468028 H 8.2460719944 0.5358321665 0.0904267059 H 8.1863158430 2.0541559632 1.0088430404 H 6.0643786505 2.6831991628 -2.8406558768 H 5.3447940773 1.2430531219 -3.6025707144 H 4.3860002270 2.7254188311 -3.4134505935 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF496/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Temephos CONF496 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF496/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 Temephos CONF496 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF496/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Temephos CONF496 water 0 1