%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF64/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF64 water 1 1 B 0.2685237355 -0.2968099774 -0.8494666319 F 1.1501068791 -1.3020813740 -1.3331087963 F 0.2600285380 -0.3251757072 0.5602301336 F 0.7568050839 0.9416576619 -1.2803423982 O -1.0864926873 -0.5609447895 -1.2879908406 H -2.1240096087 0.3726720315 -0.7310723926 H 2.7386089520 -1.6313552791 -0.6487143283 H 1.7572299344 -0.4736409439 1.7163781376 H -1.7711858474 3.6452194663 -1.4733399581 H -2.1189014332 0.0669595906 2.3918520869 O 3.5087333732 -1.7012980984 -0.0436427699 H 4.2059599658 -1.1444349395 -0.4214810985 O -2.7717069257 1.0600923664 -0.3203638509 H -2.3090137154 1.9675383861 -0.4229144791 H 3.1461327056 -1.2250386511 0.9690383436 H -2.8529272747 0.8463685286 0.6776803545 O -1.4978985453 3.2508687727 -0.6364024369 H -0.6001711914 2.9351546569 -0.8001986337 O 2.6677191427 -0.7117149138 1.9737886688 H 2.5840648816 -1.3826775755 2.6677590925 O -2.9500692703 0.4988865554 2.1617188725 H -3.6180681381 -0.1902874811 2.2599501335 H -1.1735827761 -0.5718499620 -2.2476904239 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF64/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF64 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF64/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF64 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/CONF64/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF64 water 1 1