%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF69/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF69 water 1 1 B 0.1545630136 -0.2342641371 -0.2603131686 F -0.7457842262 -0.8359751077 0.6192752908 F -0.5781271062 0.3219880204 -1.3442365209 F 0.8454899108 0.7832005214 0.3972494229 O 1.1334482770 -1.2041309547 -0.7562173363 H -2.2137687658 1.0026707470 -0.8508619106 H 2.3970021033 -0.8477242026 -1.0827800008 H 4.4613148513 -2.1860910239 0.9731142042 H -1.9286623141 2.0635259886 2.3935524639 H -4.3757929270 -0.4677326805 1.5701497495 O 3.4285226582 -0.6051275198 -1.2963163266 H 3.4975838421 0.3579644476 -1.3755016808 O -2.9423326312 1.3391648346 -0.2883469631 H -2.4695278154 1.8396761882 0.4944045356 H 4.0085016747 -0.8956246304 -0.4888678007 H -3.4226422346 0.5033877995 0.1120910860 O -1.7172128583 2.5076958223 1.5629013777 H -0.7905201907 2.2885468467 1.4013143831 O 4.8047226710 -1.3334515012 0.6802092498 H 5.7074522586 -1.5197459233 0.3956472645 O -4.0704332226 -0.6803731840 0.6794504959 H -3.3783175286 -1.3403113645 0.8100637308 H 0.7711136848 -1.8337720444 -1.3904498193 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF69/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF69 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF69/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF69 water 1 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF69/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF69 water 1 1