%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF13/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF13 water 0 1 O -1.7823133957 -0.6395699240 0.7112728155 H 1.8042612287 -2.6982416768 -3.0355477220 H 2.2024466888 1.2998535930 0.9789128412 O -0.4730495577 1.3811904090 -0.4760596347 H -0.9512819210 0.6151341602 -0.0742793378 O 0.2735679031 0.0267989942 3.7743339107 H 0.3522472061 -0.7337358622 3.1672202730 H -0.5989686933 2.1173132946 0.1621618496 H -0.6188142725 0.3750325496 3.5878258575 O 1.3329394616 -2.0737470569 -2.4746433231 H 1.6533323640 -1.1827127323 -2.7541422506 O 2.1954543982 0.9313081683 0.0762028126 H 1.2619747608 1.0479086669 -0.1996130581 O 0.2700876985 -1.9998799510 1.8465141706 H 1.0310524897 -1.9777341929 1.2036650069 H 0.1388059702 -2.9241456698 2.0790723065 O 2.2771503487 -1.7804433546 0.1579105200 H 2.3210900626 -0.7960664734 0.1498863971 H 1.9525118931 -2.0037684163 -0.7347333911 O -0.7212512178 3.1670510930 1.6121170027 H 0.1412263791 2.9092215447 1.9876836223 H -1.3488889425 2.5930879576 2.0817806524 O -2.1820835437 1.0218507469 2.8333812215 H -2.2080355645 0.4069871569 2.0697748983 H -3.0076895946 0.8886579642 3.3084882692 O -1.3130282352 -1.5054104482 -3.2636796089 H -0.4313437430 -1.8248121412 -2.9944606522 H -1.2020808634 -0.5382077287 -3.2952520476 O 1.6598186093 1.9980847486 2.5966816065 H 2.2496363874 2.4021630862 3.2402941941 H 1.2071457255 1.2552029271 3.0696686588 O -2.9835788423 -2.0458200585 -1.2277941760 H -2.3766679722 -1.8554131923 -1.9841053722 H -2.8123727913 -2.9652101930 -1.0063268729 O -0.5931942922 1.2196752752 -3.1231694631 H -0.6397912342 1.3880235945 -2.1521500978 H -0.9340044715 2.0102640027 -3.5523850464 O 2.0590354578 0.4490585125 -3.1612653761 H 2.3946810761 0.7891458918 -2.3258894840 H -1.0783949821 -1.2202257447 1.0758980104 H 1.1538494715 0.8161711884 -3.2241162065 H -2.2682070329 -1.1704231649 0.0335905214 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF13/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF13 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF13/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF13 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF13/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF13 water 0 1