%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua-BF3/acidity/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization acidity/ CONF54 water -1 1 B -2.0175911883 -1.5161366390 0.3566651478 F -1.5747360045 -2.6185529739 -0.4166848621 F -2.8299564357 -0.7023633837 -0.4735657321 F -2.8420527323 -2.0466878522 1.3781396886 O -0.9502395779 -0.7166714859 0.8725531385 H -0.4155987444 -1.1751606960 1.5539314597 H 1.5099055639 1.8658406220 -3.0470639444 H 1.7215191640 0.7886364619 3.4889780658 H 3.0860478910 0.6161502233 1.5802863412 O -2.2842691630 0.3521228122 -3.2016660363 H -2.4656271891 -0.1090739839 -2.3736968991 O 2.1408525390 -2.3681927617 -1.5039022803 H 1.4587458383 -2.7376683878 -2.1100620707 H -2.0149905487 1.2537943437 -2.9202885016 H 1.7407119829 -1.5188204964 -1.2045154917 O 2.3863949789 0.1344330202 3.1698050808 H 3.0056007806 0.0141104342 3.8969231518 O 1.1557805220 2.2613208804 -2.2149280688 H 1.0792335503 1.4780989742 -1.6245703318 O 3.3605022779 0.7304166904 0.6496530543 H 3.2804527309 1.6844394222 0.4611911798 O -1.6606305069 -1.9088941977 4.1283211474 H -2.2627504016 -2.0868324348 3.3967032285 H -0.7800804102 -2.0030320929 3.7155628743 O -1.9101222113 0.8629587879 4.0663380638 H -2.4189495152 1.0748698392 3.2543890014 H -1.8305717849 -0.1131789933 4.0856869731 O 2.0712591395 0.8378950275 -4.3314754706 H 1.2856083627 0.2598535606 -4.3796072608 H 2.7361360359 0.3044470431 -3.8517742987 O 1.4415706007 -3.7701380474 0.7773198261 H 1.7534233086 -3.2769042355 -0.0114754245 H 0.5515312259 -4.0466410237 0.5366701314 O -3.4288071383 1.5594751011 1.8714697695 H -3.5699819306 0.7939784171 1.3077131810 H -2.9474159308 2.2028718526 1.3001703258 O -2.0940560252 3.3876927449 0.3882759826 H -1.2052997871 3.2828137485 0.7811310080 H -1.9629094128 3.1517529389 -0.5487573576 O 1.1345014424 0.0092312147 -0.6963898336 H 1.9021422121 0.2426179115 -0.1192465441 H 0.3692379560 -0.1949905814 -0.1115595719 O -1.4620060236 2.7786053927 -2.2938950106 H -1.6379347337 3.5156737314 -2.8875629758 H -0.4794689637 2.6488436615 -2.3115642938 O 3.9323474171 -0.6845052700 -2.8699916280 H 3.3578402344 -1.3634687728 -2.4657274191 H 4.1102770645 -0.0783011579 -2.1438748153 O 2.8210064015 3.4049348479 -0.1256152551 H 2.0770272922 3.4180718215 0.4993893177 H 2.3970449557 3.1156991222 -0.9515286366 O 0.4739674793 1.8923748879 3.8620259098 H 0.6050349910 2.4852525412 4.6089267861 H -0.4389628212 1.4919309885 3.9682897692 O -0.1942105902 -0.8125439395 -4.3498886678 H -0.9683348115 -0.3624886737 -3.9192718047 H -0.4691706366 -0.9737451344 -5.2584593981 O 0.7005988550 -1.9889336515 2.7128091027 H 1.0575400990 -2.6252502427 2.0538916440 H 1.3790545447 -1.2988409847 2.8600446506 O 0.0358193435 -3.1931124259 -3.0306815494 H -0.5987252322 -3.1118858405 -2.3099052399 H -0.0691296562 -2.3585398222 -3.5374223755 O 0.4396170284 2.8488789916 1.3562824610 H 0.4596471422 2.6011418992 2.3100749889 H 0.4835967255 2.0003862668 0.9004022279 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua-BF3/acidity/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction acidity/ CONF54 water -1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua-BF3/acidity/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction acidity/ CONF54 water -1 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua-BF3/acidity/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point acidity/ CONF54 water -1 1