%chk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization azafenidin CONF5 water 0 1 Cl 0.1827268684 2.5841108196 -1.5247564099 Cl -4.7471206725 0.9663906658 -0.1768469510 O 1.8222623834 1.9146440700 1.2008350792 O -3.4266078157 -1.2920968784 0.9675706332 N 3.1581930588 0.1820404072 0.3944032392 N 1.0731836289 0.1045690704 -0.0667486436 N 1.6239629483 -1.0271792433 -0.6092557184 C 5.4558434310 -0.5302753633 0.7454355782 C 5.3145546529 -1.2826277192 -0.5713658322 C 4.4742925743 0.6252994616 0.8258602252 C 3.9355991221 -1.9294297284 -0.6633717355 C 2.8781091696 -0.9454354798 -0.3218113093 C 1.9927168595 0.8746835250 0.5828577066 C -0.3091486096 0.3284959473 -0.1038610664 C -1.1563082625 -0.6082316633 0.4749444839 C -0.8378598440 1.4558482867 -0.7167198308 C -2.5315967422 -0.4355942769 0.4455755843 C -2.2091987273 1.6603250345 -0.7219359861 C -3.0431294945 0.7211821849 -0.1497958911 C -2.9770738617 -2.5493117677 1.4481974662 C -2.4783788204 -3.4002967693 0.3734983463 C -2.0761130687 -4.0852745666 -0.5267781336 H 5.2898574028 -1.2164893355 1.5800602693 H 6.4626188946 -0.1281646509 0.8577933738 H 6.0793802028 -2.0544372496 -0.6508704026 H 5.4644552744 -0.5969800189 -1.4096045758 H 4.3978635113 1.0071252703 1.8430906701 H 4.7962012082 1.4472200582 0.1842313933 H 3.8749000949 -2.7606219262 0.0448235004 H 3.7446200465 -2.3423562974 -1.6536632721 H -0.7069976619 -1.4684974080 0.9517239957 H -2.6275390737 2.5404057678 -1.1902863254 H -2.2205347618 -2.4317607936 2.2298367362 H -3.8485203913 -3.0093579706 1.9131283611 H -1.7100183444 -4.6926274551 -1.3243940528 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction azafenidin CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF5/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 azafenidin CONF5 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point azafenidin CONF5 water 0 1