%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF40/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF40 water 1 1 B 0.6897569367 0.8813104342 -0.2254572534 F -0.1166050739 0.0171921291 -1.0316461238 F 0.2280200357 2.1872838816 -0.3972208492 F 0.5736916989 0.4933584834 1.1045700931 O 2.0971654468 0.7700371039 -0.6075877899 H -1.7457040248 -0.1057821934 -0.5429348674 H 2.7686682103 -0.3904754579 -0.3661084639 H 0.9157023453 -2.7379198884 -1.1220276347 H -3.3867254175 2.7288211665 -1.0580108154 H -2.6896188229 0.0220686693 2.8372405843 O 3.2982032689 -1.3158362220 -0.1935179761 H 3.4960445881 -1.3827860449 0.7531469725 O -2.6308988031 0.0089101547 -0.1251246147 H -2.8227386127 1.0306139390 -0.1619197853 H 2.6637518589 -2.0993979829 -0.4337531430 H -2.5184702883 -0.2637578609 0.8736459097 O -2.9979153333 2.4922740292 -0.2070105697 H -2.1020047830 2.8522677286 -0.2372286598 O 1.7256817109 -3.1722456561 -0.8282284802 H 1.4643766843 -3.6594811848 -0.0370468248 O -2.2956072068 -0.6543643151 2.2722460898 H -1.3440116926 -0.5661618279 2.4127840600 H 2.2684808750 1.0504129022 -1.5155961163 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF40/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF40 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF40/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF40 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/CONF40/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF40 water 1 1