%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF51 water 0 1 O -0.8953655084 -0.0388223189 -1.2819492628 H -0.2143422801 0.1074279254 2.0421176324 H 1.5876309811 2.4640410327 0.9705626696 O -2.3746165155 -2.3719866565 -1.2727766375 H -2.7408288333 -2.2475324779 -0.3788826179 O 0.4125717684 3.2096848379 -0.0129124340 H -0.4088137059 3.2820679266 0.5245076886 H -1.5838668174 -2.9140700862 -1.1165900675 H 0.2191195212 2.5202212266 -0.6578518506 O 0.6774702472 -0.1823993368 2.3208163727 H 1.2456777592 0.5991245556 2.1742501804 O 2.2546595561 1.9517108781 1.4890535910 H 2.6879554203 2.5902432909 2.0637714854 O 0.1404043910 0.8022621275 -3.6472286306 H -0.2918579227 0.5014503945 -2.8169555519 H 0.4891167589 -0.0036672889 -4.0401777656 O -1.8701928255 3.2841996615 1.4922900525 H -1.9861411775 2.3118343268 1.5002437318 H -2.5486082989 3.6008917800 0.8872892937 O -0.7542440968 -3.1927245104 2.2225122104 H -0.1953496730 -2.4562258595 2.4940085139 H -0.4208043334 -3.4257005508 1.3320553524 O -3.0007796318 -1.8919285565 1.4610540036 H -2.2252260043 -2.3964792374 1.8045126803 H -3.7566245068 -2.1777560341 1.9832058304 O 1.3104063381 -1.1606229246 -0.1845843797 H 1.1169570222 -0.9016213937 0.7436833333 H 2.0997530711 -0.6222842161 -0.4411833569 O -1.8050386036 0.5672041899 1.2897941464 H -2.3634718483 -0.2208392013 1.4548850580 H -1.5162668827 0.4634849422 0.3598491342 O 0.0930461708 -3.5685698788 -0.3924678872 H 0.6611268193 -2.7692318629 -0.4126828249 H 0.6572045470 -4.3033234250 -0.6523558823 O 3.3434013137 0.5257045578 -0.7011508265 H 3.0085825444 1.0625228382 -1.4534033688 H 3.1339860237 1.0657041610 0.0820453479 O 2.3603332139 2.0751500884 -2.7379487963 H 1.5533107402 1.6232344504 -3.0751425589 H -0.0585376436 -0.4202470989 -0.9226991267 H 2.0251941660 2.8375027808 -2.2577106556 H -1.4819807948 -0.8216028097 -1.3848830262 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF51 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF51 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF51 water 0 1