%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_E CONF2 water 0 1 Cl 0.0566043225 0.0210191054 -1.9813927077 Cl -4.5027614109 -1.7793702191 0.1564243808 O 3.4799598342 -1.0956505238 0.2676833489 N 2.1726990061 -1.4425860961 0.0944204365 N -0.3564069933 3.3760131166 0.2193122367 C 1.6900530291 0.5157708548 1.5578181408 C 1.3600585122 -0.6839976691 0.7117550153 C -0.0814701043 -0.9814188999 0.5339714205 C 1.3186047711 1.7542672896 0.7887213088 C -0.7671712237 -0.6911225824 -0.6420227915 C -0.8077285816 -1.5080732187 1.5978357892 C 2.1833073619 2.3115492839 -0.1451494537 C 0.0629792154 2.3328081830 0.9251832081 C -2.1263610727 -0.9350531140 -0.7701575776 C -2.1636878134 -1.7651734968 1.4974692549 C -2.8086774730 -1.4750036668 0.3061537033 C 1.7629828363 3.4051266032 -0.8817903784 C 0.4836074747 3.8936324509 -0.6694030617 C 4.3196358381 -1.9829432900 -0.4478864691 H 1.1104303330 0.4632954566 2.4822827950 H 2.7419491056 0.5365895349 1.8350653091 H -0.2995913641 -1.7275291331 2.5279215096 H 3.1703855802 1.8918643239 -0.2960998188 H -0.6405085112 1.9279198792 1.6456331171 H -2.6410150465 -0.7009132965 -1.6912576781 H -2.7039721312 -2.1819952489 2.3353125962 H 2.4091235347 3.8698921183 -1.6134317737 H 0.1255908947 4.7459604611 -1.2345265585 H 4.2147029477 -3.0127447355 -0.1003387572 H 5.3387291473 -1.6507267166 -0.2605203996 H 4.1280054823 -1.9456458260 -1.5221502920 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyrifenox_E CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF2/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 pyrifenox_E CONF2 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrifenox_E CONF2 water 0 1