%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF64/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF64 water 0 1 O 0.4246477744 -1.5151831324 -1.1232996217 H 2.2396414519 -1.9195529343 1.1929451574 H 2.1976418710 -1.0121032665 -1.8744198694 O -2.2950365871 -2.0051544656 -1.1021929137 H -2.6574678589 -2.8726412398 -1.3089273593 O 1.0733187638 0.4679400533 2.8067284398 H 1.2611782044 0.4113521602 3.7485012740 H -2.3212288107 -1.9334434474 -0.1142993350 H 1.8973934257 0.8180152585 2.3852419825 O 1.2970338718 -2.0139745000 1.4256505452 H 1.1115910798 -1.2107701941 1.9452616825 O 3.0893918043 -0.6368251337 -1.9307758929 H 2.9555519320 0.3078405314 -1.7234174733 O 3.3383376471 1.2510748506 1.5827438267 H 3.6643859670 0.3660933103 1.3386114055 H 3.0533974406 1.6272275242 0.7280002558 O -3.8326879237 0.2867332754 -1.6029287669 H -3.3442593468 -0.5475724108 -1.4694275028 H -3.9138259808 0.6736770373 -0.7076874369 O 3.8719879418 -1.3380536929 0.5786523031 H 3.6661331243 -1.1339177310 -0.3634613901 H 4.6741984993 -1.8688987355 0.5673495870 O -3.9847006325 1.4648811650 0.9311627103 H -4.0288693063 2.3969192746 0.6963014263 H -3.0715052049 1.3376322995 1.2439917674 O -1.9043067886 1.7933853073 -2.7078738342 H -2.6469793314 1.2549096147 -2.3368185284 H -1.6485467474 1.3334345549 -3.5135152182 O -1.3008946036 0.9189909407 1.4999768780 H -0.5378724593 0.8689965141 2.1087977362 H -0.8897033567 1.0336509165 0.6107753837 O -2.2525115048 -1.6286805157 1.5419075441 H -1.8835523079 -0.7147521796 1.5460088020 H -3.1683085382 -1.5173969065 1.8165404086 O 2.4890689039 1.9305919898 -0.9818020035 H 2.6098587432 2.7559218484 -1.4610832804 H 1.5169490579 1.7547515369 -0.9742449593 O -0.0586698823 1.1408344581 -0.8795981087 H 0.1145134238 0.1785661356 -1.0166500204 H -0.5025357590 -1.8102563184 -1.2236740268 H -0.6988861803 1.4051335080 -1.5863252691 H 0.6698778105 -1.7223917155 -0.1928484361 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF64/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF64 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF64/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF64 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF64/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF64 water 0 1