%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF98/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF98 water 1 1 B 0.2975784105 -0.6270630101 -1.0758609779 F -0.0582823082 -1.2491304370 0.1258706235 F 1.0683464491 0.5462068038 -0.7450022145 F 1.1140227646 -1.4585907896 -1.8370958153 O -0.9183162130 -0.2685664915 -1.7722937426 H -1.9865340144 0.4846497002 -1.0488211734 H 3.9021606110 0.0716993097 0.2464536109 H 1.6535055623 -2.1999432836 1.5452509562 H -2.1427847565 3.7785549165 0.4067637210 H -1.7980593920 -0.5215572416 1.8254373297 O 3.1012338215 0.1290364098 0.7902933566 H 2.3443672178 0.3471614207 0.1808703793 O -2.7160596587 0.9817998072 -0.5198774335 H -2.4616687145 1.9738163793 -0.4858152460 H 2.8964144033 -0.8594525980 1.2281208300 H -2.7095449081 0.5998574526 0.4277016038 O -2.0710361351 3.4389178368 -0.4929462541 H -2.7363793428 3.9282422010 -0.9909555304 O 2.5782603555 -2.0300156974 1.7756858321 H 3.0803667180 -2.7314677494 1.3383623042 O -2.6344294744 -0.0405163596 1.8213800325 H -3.3077955595 -0.7302845633 1.8605080345 H -0.7626943003 0.1111412431 -2.6446199565 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF98/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF98 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF98/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF98 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/CONF98/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF98 water 1 1