%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF11/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF11 water 0 1 O -1.8569119272 -0.6564413161 0.7525633245 H 1.8462088494 -2.7462417905 -3.0479153313 H 2.2048127868 1.2644947696 0.9051167861 O -0.5288321111 1.3401961030 -0.4608563975 H -1.0200343769 0.5897721425 -0.0456893796 O 0.3254952828 0.0572811920 3.7512378626 H 0.3624252284 -0.7150822775 3.1539056539 H -0.6217109856 2.0862703832 0.1708143837 H -0.5640617663 0.4227574402 3.5953338667 O 1.3629707880 -2.1308730488 -2.4871221541 H 1.7040729551 -1.2377025027 -2.7294627397 O 2.1372008123 0.8539106235 0.0222400999 H 1.1895320761 0.9718586625 -0.2045394329 O 0.2181787820 -2.0041077644 1.8769876062 H 0.9800810152 -2.0104787182 1.2361847228 H 0.0896839537 -2.9164684902 2.1541609345 O 2.2340597677 -1.8508744040 0.1868946771 H 2.2752120957 -0.8667912007 0.1580841068 H 1.9293257301 -2.0908315722 -0.7075033904 O -0.6810078678 3.1680669093 1.6075993967 H 0.1910048297 2.9122853190 1.9597564921 H -1.2988720944 2.6007441406 2.0997694455 O -2.1661431330 1.0871745363 2.8544601716 H -2.9934901557 1.0123125606 3.3397013790 H -2.2304384130 0.4519122156 2.1130048559 O -1.2639297059 -1.5178038709 -3.2962165537 H -0.3878129951 -1.8533298285 -3.0282879171 H -1.1387665075 -0.5515994634 -3.3155351925 O 1.7377628889 1.9884750262 2.5271330353 H 2.3629229505 2.3748688014 3.1479671876 H 1.2768904720 1.2635107638 3.0182657008 O -2.9670399725 -2.0220251282 -1.2742710492 H -2.3443155615 -1.8367133880 -2.0185754334 H -3.7775202102 -1.5632285111 -1.5149019484 O -0.5248489503 1.1892533619 -3.1232123387 H -0.6122713769 1.3510758061 -2.1550729504 H -0.8780820657 1.9698376726 -3.5606832128 O 2.1509634614 0.4225995899 -3.0521834357 H 2.4043223061 0.7147933240 -2.1679180307 H -1.1463522321 -1.2299411863 1.1140057918 H 1.2503842776 0.7840154069 -3.1712999681 H -2.3078559203 -1.1743675160 0.0417494253 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF11/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF11 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF11/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF11 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF11/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF11 water 0 1