%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF28/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF28 water 0 1 O -1.7128361426 -0.2686319181 0.6817457754 H 0.0747130157 -3.2393091881 -2.6090935717 H 2.6635947288 0.4051584468 1.0345586531 O 0.1616519353 1.3404295069 -0.4224150729 H -0.5134997521 0.7365153874 -0.0274737063 O 0.3819623659 -0.1124661298 3.8957374387 H 0.2450070517 -0.8811703978 3.3067404282 H 0.2547058130 2.0729735504 0.2267621133 H -0.3541667257 0.4816196261 3.6652600194 O 0.0350016636 -2.4335820288 -2.0843849990 H 0.5624697640 -1.7666140341 -2.5881347374 O 2.5745517293 0.0896076911 0.1167308702 H 1.7355646449 0.5039235905 -0.1711188397 O -0.1601184147 -2.0779287397 2.0407109186 H 0.5480032820 -2.2868887149 1.3711541712 H -0.5649248497 -2.9173483111 2.2794315318 O 1.6697515535 -2.4759379646 0.1929030651 H 2.0512847112 -1.5679590216 0.1625048657 H 1.1131858022 -2.5288522877 -0.6083486179 O 0.4586456569 3.1069130666 1.6629042419 H 1.1922154187 2.5866756104 2.0409953799 H -0.3251326343 2.7515440905 2.1158337291 O -1.6435052058 1.5626144333 2.7941554306 H -1.8584628176 0.9843086352 2.0395850492 H -2.4828702342 1.7620718353 3.2198288286 O -2.7783490740 0.5785953721 -3.4588797803 H -2.7138753620 0.0934197224 -4.2865039125 H -1.8879162394 0.9705522662 -3.3404711254 O 2.3428326020 1.2465916189 2.6650367660 H 3.0309490271 1.4682409212 3.2993757188 H 1.6704236973 0.7207504877 3.1653383810 O -2.5386612880 -1.4377687621 -1.5904316627 H -1.6693742021 -1.8219403507 -1.8146545592 H -2.6641858670 -0.7218300990 -2.2487153107 O -0.2410427724 1.5045146955 -3.0255387590 H -0.1268672039 1.5610569874 -2.0426371043 H 0.0078802014 2.3672008888 -3.3729171239 O 1.5287406978 -0.5679645758 -3.3240507504 H 2.1799513144 -0.3910398110 -2.6370598278 H -1.2098391514 -0.9759972167 1.1384111957 H 0.9355192743 0.2129842089 -3.2989223335 H -2.1010515163 -0.6870587920 -0.1267408734 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF28/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF28 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF28/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF28 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF28/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF28 water 0 1