%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF85 water 0 1 O -0.2227763692 -0.8510014826 3.3123549688 H 2.9019436852 3.3170841338 2.1386478885 H 2.0565266237 -1.4646146782 -2.0462435533 O -1.0170167044 -3.0089870835 -0.7378769153 H -0.5172709756 -2.3554643805 -0.2014536304 O -3.2552546637 0.2754309590 0.2937463938 H -2.4079621164 0.7853379445 0.3026519858 H -0.3916026983 -3.2821409245 -1.4163754275 H -3.9581202344 0.9267312107 0.3832466436 O 2.7567944762 2.3751910826 2.0057327376 H 1.8445196686 2.2139220611 2.3419443932 O 1.5810699739 -1.8145899604 -2.8278531035 H 2.2012353084 -1.7143084628 -3.5565303913 O -2.7207298257 -1.4394900521 2.4002072261 H -2.5130053043 -2.2538142809 1.9305405188 H -2.9488215693 -0.8050745969 1.6892401549 O -0.8307239087 1.3548390265 0.3936676991 H -0.4562701100 1.7772049368 -0.4126354161 H -0.3883130975 0.4747319697 0.4323076063 O 2.7347547725 -0.7752577860 -0.5719661870 H 3.5489994050 -1.1314050931 -0.2033736574 H 2.8501327953 0.2150245687 -0.6164159230 O 0.3402698586 -1.0909032180 0.6266888492 H 0.3437875926 -1.1190918549 1.6040733170 H 1.2701906138 -1.0107784342 0.3181049571 O -0.3883773896 0.0877414133 -3.2212800832 H -1.1857024042 -0.2978848632 -2.7949055356 H 0.3121365241 -0.5866479527 -3.0980197052 O 0.2204652247 1.9646937988 2.8691222936 H 0.1574388367 1.0571162803 3.2090972220 H -0.1899576789 1.8927003315 1.9833909413 O -2.5598410520 -1.1320885618 -2.0600301439 H -2.8962462841 -0.5962465787 -1.3205717211 H -2.0588146468 -1.8497303499 -1.6193572723 O 0.3715200019 2.2040245300 -1.8641462583 H 0.0886627547 1.4227649475 -2.4179689674 H 0.0473211061 2.9897142014 -2.3151718890 O 2.8873326442 1.8475363836 -0.6624881618 H 2.7910122053 2.0818424357 0.2878561972 H 0.0216594362 -1.5052770434 3.9738788357 H 2.0320833322 2.0622651219 -1.0785797317 H -1.1592571367 -1.0442118529 3.0745396735 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF85 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF85 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF85 water 0 1