%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF94/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF94 water 0 1 O 0.2274448330 -0.4101513183 -1.7812284880 H 1.0711171820 -1.5931932803 0.8691405123 H 2.3203289244 2.1910316533 -0.7192294068 O -3.1778896102 -2.9562862741 -1.5683874163 H -2.5627015509 -3.6423422312 -1.8448865657 O 1.5845643011 2.1194012425 3.2894388835 H 2.2975303045 1.6575855913 2.7974332995 H -2.9208674327 -2.7469663090 -0.6461317319 H 1.6750712940 3.0440856844 3.0394532994 O 0.1208055164 -1.3481794910 0.7875185456 H 0.0219349787 -0.4590043656 1.2002615350 O 3.2077280677 1.8192829924 -0.6840019878 H 3.1461985920 0.9824379373 -1.1918983473 O 2.8183995621 -1.7965604982 0.7899571333 H 3.0773153615 -0.9639663431 1.2286850072 H 2.9448752747 -1.6013174291 -0.1519246085 O -3.0003962305 1.4573537874 -1.1294311895 H -3.1047510806 1.1092243672 -0.2109852479 H -3.7502532728 2.0415787034 -1.2768167075 O 3.4120272565 0.7690585414 1.7822415501 H 3.3637446533 1.2021273452 0.8936470687 H 4.3235529118 0.8790689288 2.0721195162 O -3.0973290340 0.5019025636 1.3991266734 H -2.9813598346 -0.4585370985 1.2783394822 H -2.2102778964 0.8071387696 1.6643679350 O -2.2560117147 -0.6747753522 -2.8167250210 H -2.6199547240 0.0543694199 -2.2811991719 H -2.6053905709 -1.4906786736 -2.3988641325 O -0.3944959438 1.1491565765 1.7019411312 H 0.2695297758 1.5403150835 2.3136381097 H -0.2826290983 1.6031891415 0.8385854572 O -2.4288521722 -2.2094608704 0.9514227097 H -2.5753244060 -2.8244780695 1.6773076267 H -1.4612949359 -2.0382051531 0.9362647123 O 2.9113058753 -0.6333072182 -1.8805401552 H 1.9403361049 -0.6175491513 -2.0215353697 H 3.3006919749 -0.8411065261 -2.7355230603 O -0.2690753651 2.1664390877 -0.8545097096 H 0.0146850595 1.3114839702 -1.2389187553 H -0.6344981775 -0.5688766331 -2.2366990856 H -1.2348223252 2.1441662181 -0.9802318174 H 0.1269449364 -0.7999566473 -0.8847628510 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF94/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF94 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF94/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF94 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF94/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF94 water 0 1