%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF81/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF81 water 0 1 O -2.2130792041 0.5968414847 -0.3336961409 H 3.5551309349 -2.5247485624 1.7123590089 H 0.1645219217 0.7578106208 -2.9363213419 O 0.3300550581 -3.4432936182 1.6648211115 H -0.0472024853 -3.1624607800 2.5042002766 O -0.6021589392 -1.6367965540 -0.1690345160 H 0.2572793938 -1.2214497171 -0.3961298322 H 1.2283640594 -3.0470970919 1.6558795676 H -0.3740064648 -2.3257973013 0.4951069393 O 2.7128433167 -2.1314825871 1.4643778566 H 2.6114099050 -1.3172034770 2.0229890847 O 0.6129937586 -0.0200899365 -3.3216838762 H 1.1698648162 -0.3371674450 -2.5944740096 O 2.2944649326 0.1334458403 2.8173000547 H 2.3774968888 0.7670916213 2.0793586590 H 1.3258501139 0.0604011279 2.9547559094 O -1.4228054814 -1.8596102664 -2.8575371090 H -0.7372639484 -1.2234834504 -3.1504300763 H -1.2043303481 -1.9795509919 -1.9150773864 O 2.3677563633 1.7441222631 0.5395604378 H 3.1874892763 2.1744199948 0.2774170649 H 1.6523272902 2.4226668688 0.4259993429 O 0.3747843463 3.4709874046 0.1814845592 H -0.2717162778 3.1480003878 0.8353935855 H 0.0403680223 3.1074095310 -0.6618063772 O -0.4425809620 -0.1320917534 2.9956451690 H -0.5317769916 -0.7419043675 2.2554596817 H -0.8207385637 0.7040596765 2.6584509867 O -0.6635829617 2.0755843589 -1.9909833139 H -1.2772554546 2.5655122569 -2.5484345924 H -1.2344126754 1.5327696369 -1.3943686213 O -3.6434093247 -0.3507735011 -2.4243287474 H -4.3054654968 -0.9702117402 -2.1026209491 H -2.8695739596 -0.9153968628 -2.6621298220 O 1.9078061489 -0.6163269342 -0.7861433601 H 2.0435205261 0.2624482056 -0.3724131950 H 2.3466816652 -1.2372085054 -0.1780774144 O -1.5127404164 2.1474175808 1.8169822220 H -1.9266269234 1.6685384234 1.0712460657 H -2.8671226626 0.3126240608 -1.0154889344 H -2.2346772200 2.5923358235 2.2724283146 H -1.6787868842 -0.2053324935 -0.1596066814 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF81/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF81 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF81/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF81 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF81/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF81 water 0 1