%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF58 water 0 1 O 0.5204511725 -2.0934841565 -2.4450006059 H 0.2522473773 -0.7025886180 2.1229681511 H 2.6390697562 -1.1368347192 -0.3008643197 O -2.1638725306 -2.2091338466 -1.4097710352 H -2.7820146247 -2.8160515612 -1.8283189320 O 0.7468669202 0.1742123507 3.4997050513 H 1.3559398322 -0.4011986647 3.9716615177 H -2.3174231732 -2.2977094894 -0.4454605439 H 1.3259156047 0.8271280000 3.0371236406 O 0.0193548623 -1.0833665973 1.2416141657 H -0.7522932934 -1.6641082969 1.3819225854 O 2.1252115122 -1.9665180491 -0.2573919254 H 1.3867758856 -1.7391760232 0.3444043110 O 2.2722272830 1.9135763021 2.1058175161 H 2.7300055495 1.3829241423 1.4280115610 H 1.6146397376 2.4137261817 1.5870258926 O -2.3021497663 0.4915353751 -2.0561850462 H -1.4468714477 0.5674899992 -2.5233210209 H -2.3745978989 -0.4663869797 -1.8756861335 O 3.3342549587 0.5263706098 -0.1352664694 H 2.8757302013 1.1073810627 -0.7961863356 H 4.2755324977 0.6301323742 -0.3071085092 O -3.2084932423 0.1041713274 2.2803826016 H -2.6629720345 0.1101744323 3.0735271283 H -2.6607059777 0.5760054236 1.6187389270 O 0.4311290751 3.0413514725 0.3240486380 H -0.3028370398 2.3800026232 0.3542039719 H 0.0123530452 3.9064464262 0.3726368099 O -1.4297488162 1.1164883623 0.4178282117 H -1.7843359267 0.9399998186 -0.4890607532 H -0.8628036577 0.3388716256 0.6187723739 O -2.4711272134 -2.3162822582 1.3027249391 H -2.7861892332 -3.0552056675 1.8322337324 H -2.8631814565 -1.5004043885 1.6951625106 O 1.9817758050 2.1165681410 -1.7972541935 H 1.4074345589 2.5360975931 -1.1280974652 H 1.3868448932 1.5247151915 -2.3015439506 O 0.2561391041 0.4508620847 -3.1468018262 H 0.4039455883 -0.5061436095 -2.9187021943 H -0.3590016612 -2.2313876038 -2.0529226036 H 0.3122860726 0.5006357147 -4.1064976328 H 1.1384828915 -2.0667513918 -1.6776720008 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF58 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF58 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF58/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF58 water 0 1