%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF79/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF79 water 1 1 B 0.5636426151 0.4025760351 -0.5048740674 F 0.9064365526 -0.1344458295 0.7284023097 F -0.6795046197 -0.1594938501 -0.9345492244 F 0.3870769895 1.7875448292 -0.3882197547 O 1.6136594345 0.0934934260 -1.4640962534 H -2.1410241265 0.3833605497 -0.3831145765 H 2.5054572769 -0.9721361901 -1.3932628960 H 2.7230151244 -1.9509860126 1.5375682027 H -1.2173617279 3.0335310229 0.4683679443 H -3.8419861552 -1.4315257071 1.6671512179 O 3.2171815053 -1.7623797250 -1.3368845188 H 4.0754068954 -1.4059595058 -1.6131337286 O -2.9617901003 0.8287362179 -0.0603849286 H -2.6742808725 1.7662228534 0.2785471872 H 3.3108311718 -2.0529852785 -0.3397805078 H -3.3584296504 0.2796971331 0.7205894772 O -2.1557760803 3.0877654609 0.6939260546 H -2.1745777748 3.1285608356 1.6580204402 O 3.4110169262 -2.4364210948 1.0656972990 H 3.1679605511 -3.3657575220 1.1571081395 O -3.9688824353 -0.4901745052 1.8368074455 H -4.9245440185 -0.3628185808 1.7989072957 H 1.3873905793 0.3083582331 -2.3765479839 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF79/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF79 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF79/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF79 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/CONF79/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF79 water 1 1