%chk=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dodemorph-cis CONF21 water 0 1 O -4.4157137570 0.0548229357 -0.0569993872 N -1.5917825476 0.1661402084 -0.0694883408 C -0.1874780758 -0.2222427288 0.0943231458 C 0.0289212271 -1.5111352157 0.9087538981 C 0.6591957879 0.9410121958 0.6115137887 C -2.3177668184 -0.6602343917 -1.0138932394 C -2.3453030560 0.2695241269 1.1652833921 C -3.6968873766 -0.0764900006 -1.2739702709 C -3.7263861823 0.8461428204 0.8987126764 C 1.4871961481 -1.9658165854 1.0314529913 C 0.9277077647 2.0329020666 -0.4241809044 C 2.2421529769 -2.1302063005 -0.2867731718 C 2.2043681575 2.8360204374 -0.1582144927 C 3.7516390124 -2.2956908449 -0.1016771207 C 3.4687674083 1.9970114693 0.0488628982 C 4.5330640085 -1.0595505652 0.3626982179 C 3.7565994301 0.9892083353 -1.0616917438 C 4.8580356967 -0.0140746582 -0.7134312246 C -4.5123799330 -0.9392501858 -2.2110029268 C -4.5644500993 0.8957835737 2.1576490217 H 0.1618281974 -0.4261599994 -0.9232787648 H -0.5591842344 -2.3153112794 0.4545227399 H -0.3647644842 -1.3848625969 1.9215772946 H 1.6158419598 0.5302875217 0.9320122267 H 0.2219748462 1.3720225176 1.5183359770 H -2.4344044912 -1.7039336103 -0.6747129019 H -1.7682793656 -0.6907848902 -1.9580730360 H -1.8251915180 0.9281485033 1.8644150428 H -2.4700321370 -0.7023847089 1.6714897520 H -3.5668671788 0.9187462568 -1.7249123932 H -3.6067202077 1.8669138059 0.5049429706 H 1.5048638790 -2.9226983414 1.5622377504 H 2.0257682926 -1.2718289788 1.6814458072 H 0.0859203161 2.7261978269 -0.4845435878 H 0.9977444086 1.5716128246 -1.4140492492 H 2.0470786908 -1.2887033099 -0.9521996373 H 1.8504252666 -3.0088842262 -0.8085968496 H 2.0613881870 3.4671109149 0.7243784865 H 2.3580790976 3.5236909814 -0.9955687272 H 4.1921605638 -2.6491582999 -1.0394153661 H 3.9180046899 -3.1004895183 0.6222406201 H 3.4046333894 1.4799709469 1.0100876533 H 4.3246873179 2.6721745604 0.1440369412 H 5.4842989179 -1.4143293512 0.7687540282 H 4.0251792014 -0.5858274163 1.2088375338 H 4.0489319559 1.5353430928 -1.9642299110 H 2.8458043877 0.4530843032 -1.3312577349 H 5.7386652231 0.5504144080 -0.3897350779 H 5.1655721355 -0.5393574825 -1.6233763041 H -4.0024342028 -1.0345145580 -3.1699849519 H -4.6601280400 -1.9427739700 -1.8084757116 H -5.4915424968 -0.4987551161 -2.4025311660 H -4.6997043653 -0.0983172633 2.5874973852 H -4.0781318870 1.5214797028 2.9062823393 H -5.5492335080 1.3222484442 1.9629172944 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction dodemorph-cis CONF21 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/water/CONF21/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 dodemorph-cis CONF21 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/dodemorph-cis/gaussian/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dodemorph-cis CONF21 water 0 1