Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization acidity/ CONF55 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6872,-.2751,-.0352;-.6788,-.8418,-.8625;-1.2111,.9506,.4764;-2.8041,-.0169,-.845;-1.9975,-1.1225,1.0873;-2.2289,-2.0158,.8146;2.746,-.0849,.1682;1.8917,1.9742,-.1728;.2861,-.1896,2.9417;.944,.9906,-2.7584;1.0117,1.6516,-2.0499;1.917,-1.5342,.6557;1.2674,-1.5811,-.0538;.5322,.2422,-2.3166;1.3678,-1.3782,1.4555;1.1491,2.5833,-.362;.3751,2.1258,-.0138;3.1876,.7159,-.195;3.1276,.5943,-1.1489;.1983,-1.1296,2.7539;-.6167,-1.1851,2.2114; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141466/Gau-2294.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141466/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF55 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 18 20 2 3 4 5 6 21 12 18 16 18 20 11 14 16 13 15 20 17 19 21 1.4222 1.4109 1.4036 1.4402 0.9623 1.7816 1.7393 0.984 0.9788 1.8064 0.9626 0.9713 0.9617 1.9329 0.9631 0.9827 1.765 0.9642 0.9635 0.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 2 3 3 4 1 1 6 11 7 7 13 8 8 11 7 7 8 9 9 15 1 1 1 1 1 1 5 5 5 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 21 21 14 13 15 15 11 17 17 8 19 19 15 21 21 108.5343 107.5698 111.8214 108.5383 107.533 112.7324 112.1646 110.2065 109.4204 102.9623 98.9518 111.238 103.3262 85.5728 104.1235 91.6926 103.911 103.578 93.177 102.7443 103.8234 97.8028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 12 16 10 12 5 12 16 10 12 5 7 8 11 15 21 7 8 11 15 21 18 18 16 20 20 18 18 16 20 20 3 1 1 1 8 3 1 1 1 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.9646 170.086 173.1484 172.3935 185.5692 167.4037 169.961 176.7897 179.8709 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 3 3 4 4 1 1 6 6 14 14 13 13 15 15 7 7 13 13 11 11 17 17 1 1 1 1 1 1 5 5 5 5 10 10 12 12 12 12 12 12 12 12 16 16 16 16 5 5 5 5 5 5 20 20 20 20 16 16 18 18 18 18 20 20 20 20 18 18 18 18 6 21 6 21 6 21 9 15 9 15 8 17 8 19 8 19 9 21 9 21 7 19 7 19 -54.0695 68.1057 -173.1205 -50.9454 67.2837 -170.5411 57.8186 -46.1514 -179.0808 76.9492 76.0664 -28.328 60.7855 -35.0486 -46.916 -142.7501 0.457 106.0407 -103.0998 2.4838 -87.0383 16.6632 1.4274 105.1289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 652.2325130995 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.75D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 54 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00241 0.00293 0.00371 0.00493 0.00683 0.00833 0.01108 0.01218 0.01424 0.01519 0.01662 0.01906 0.02372 0.02548 0.02913 0.03510 0.03828 0.04225 0.04473 0.04592 0.05819 0.05925 0.06239 0.06802 0.07546 0.08466 0.08841 0.09371 0.10393 0.11458 0.12168 0.12527 0.14204 0.16768 0.21993 0.23320 0.24336 0.27522 0.30109 0.34586 0.41650 0.45338 0.47865 0.49918 0.51305 0.52680 0.52858 0.54153 0.54671 0.54840 0.55030 0.55416 0.58021 0.65209 0.95392 4.18238 -2.75546235e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.74080 2.69204 2.67322 2.71025 1.82195 3.36167 3.31584 1.86497 1.85619 3.40942 1.82378 1.85015 1.83120 3.51398 1.83455 1.85588 3.43172 1.83448 1.82366 1.85979 1.87737 1.86188 1.95290 1.90402 1.88560 1.97927 1.95350 2.00660 1.93591 1.79105 1.85297 1.87595 1.79799 1.74063 1.82035 1.59800 1.69396 1.83347 1.90324 1.91806 1.83268 1.64240 3.06157 3.05002 2.93280 2.95492 3.08278 3.13978 3.09606 3.09068 3.09483 3.22204 -1.09635 1.13309 3.12345 -0.93030 1.01074 -3.04301 1.39375 -0.54400 -2.67568 1.66975 1.46893 -0.34797 0.29833 -1.64746 -1.60285 2.73455 0.05327 1.90728 -1.86104 -0.00703 -0.97255 0.91065 0.65239 2.53558 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00007 0.00001 -0.00005 -0.00001 0.00028 -0.00013 0.00001 0.00000 -0.00019 0.00000 0.00001 0.00001 0.00005 0.00000 0.00003 -0.00035 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00005 -0.00003 0.00005 0.00011 0.00008 -0.00002 -0.00004 -0.00005 0.00018 -0.00000 -0.00016 0.00005 0.00015 0.00014 0.00002 0.00017 0.00001 0.00003 0.00003 -0.00015 0.00025 -0.00015 0.00018 -0.00009 -0.00004 0.00004 -0.00015 0.00009 0.00029 0.00005 0.00019 0.00006 0.00020 0.00010 0.00024 -0.00041 -0.00039 -0.00028 -0.00027 -0.00013 -0.00019 0.00053 0.00031 0.00051 0.00029 -0.00006 0.00001 -0.00007 -0.00001 -0.00043 -0.00030 -0.00027 -0.00013 -0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00008 0.00013 -0.00000 -0.00001 0.00010 -0.00000 -0.00000 0.00000 0.00005 0.00000 -0.00001 0.00012 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00005 0.00000 -0.00003 -0.00020 0.00000 -0.00018 -0.00001 -0.00000 0.00012 -0.00002 -0.00004 -0.00001 0.00002 -0.00008 0.00013 -0.00011 0.00004 -0.00001 0.00016 0.00008 0.00008 0.00006 -0.00009 0.00001 0.00005 0.00008 0.00001 0.00004 0.00002 0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00007 0.00009 -0.00001 -0.00001 0.00006 0.00006 -0.00023 -0.00024 -0.00015 -0.00016 0.00003 0.00004 -0.00002 -0.00001 -0.00003 0.00004 0.00004 -0.00004 -0.00001 0.00020 0.00000 0.00001 -0.00000 -0.00009 0.00000 0.00000 0.00001 0.00010 0.00000 0.00002 -0.00022 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00008 0.00005 0.00004 -0.00004 -0.00008 -0.00002 -0.00000 -0.00034 0.00003 0.00015 0.00027 -0.00001 0.00013 -0.00000 0.00005 -0.00005 -0.00002 0.00014 -0.00011 0.00016 0.00007 0.00004 0.00012 -0.00009 0.00000 0.00031 0.00010 0.00027 0.00006 0.00024 0.00011 0.00029 -0.00045 -0.00043 -0.00034 -0.00031 -0.00005 -0.00011 0.00052 0.00030 0.00057 0.00035 -0.00029 -0.00023 -0.00023 -0.00017 -0.00040 -0.00025 -0.00029 -0.00014 2.74077 2.69208 2.67326 2.71021 1.82194 3.36187 3.31584 1.86498 1.85619 3.40933 1.82378 1.85016 1.83121 3.51408 1.83455 1.85590 3.43150 1.83449 1.82366 1.85977 1.87740 1.86187 1.95290 1.90398 1.88557 1.97931 1.95358 2.00665 1.93595 1.79101 1.85288 1.87593 1.79799 1.74029 1.82039 1.59815 1.69423 1.83347 1.90337 1.91805 1.83273 1.64235 3.06155 3.05016 2.93269 2.95508 3.08285 3.13982 3.09618 3.09059 3.09484 3.22235 -1.09625 1.13336 3.12352 -0.93006 1.01086 -3.04272 1.39329 -0.54443 -2.67602 1.66944 1.46888 -0.34808 0.29885 -1.64715 -1.60228 2.73490 0.05299 1.90704 -1.86126 -0.00721 -0.97295 0.91040 0.65210 2.53544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.001103 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.281933e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 18 20 2 3 4 5 6 21 12 18 16 18 20 11 14 16 13 15 20 17 19 21 1.4504 1.4246 1.4146 1.4342 0.9641 1.7789 1.7547 0.9869 0.9823 1.8042 0.9651 0.9791 0.969 1.8595 0.9708 0.9821 1.816 0.9708 0.965 0.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 2 3 3 4 1 1 6 11 7 7 13 8 8 11 7 7 8 9 9 15 1 1 1 1 1 1 5 5 5 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 21 21 14 13 15 15 11 17 17 8 19 19 15 21 21 107.5653 106.6779 111.8928 109.0924 108.0367 113.4039 111.9271 114.9699 110.9195 102.6197 106.1671 107.4842 103.0175 99.7309 104.2986 91.5588 97.0568 105.0502 109.0478 109.8967 105.0047 94.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 12 16 10 12 5 12 16 10 12 7 8 11 15 21 7 8 11 15 18 18 16 20 20 18 18 16 20 3 1 1 1 8 3 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7531 168.0369 169.3045 176.6303 179.8962 177.391 177.0827 177.3208 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 4 4 1 1 6 6 14 14 13 13 15 15 7 7 13 13 11 11 17 1 1 1 1 1 1 5 5 5 5 10 10 12 12 12 12 12 12 12 12 16 16 16 5 5 5 5 5 5 20 20 20 20 16 16 18 18 18 18 20 20 20 20 18 18 18 6 21 6 21 6 21 9 15 9 15 8 17 8 19 8 19 9 21 9 21 7 19 7 -62.816 64.9212 178.9606 -53.3023 57.9114 -174.3515 79.8558 -31.169 -153.3053 95.6699 84.1635 -19.9371 17.0931 -94.3923 -91.8364 156.6782 3.0523 109.2789 -106.6296 -0.403 -55.7229 52.1762 37.379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0200508844 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6872,-.2751,-.0352;-.6788,-.8418,-.8625;-1.2111,.9506,.4764;-2.8041,-.0169,-.845;-1.9975,-1.1225,1.0873;-2.2289,-2.0158,.8146;2.746,-.0849,.1682;1.8917,1.9742,-.1728;.2861,-.1896,2.9417;.944,.9906,-2.7584;1.0117,1.6516,-2.0499;1.917,-1.5342,.6557;1.2674,-1.5811,-.0538;.5322,.2422,-2.3166;1.3678,-1.3782,1.4555;1.1491,2.5832,-.362;.3751,2.1258,-.0138;3.1876,.7159,-.195;3.1276,.5943,-1.1489;.1983,-1.1296,2.7539;-.6167,-1.1851,2.2114; 0.000000 1.422157 0.000000 1.410927 2.299761 0.000000 1.403568 2.279835 2.284724 0.000000 1.440220 2.370542 2.299843 2.367810 0.000000 2.011445 2.567908 3.154397 2.661015 0.962275 0.000000 4.441907 3.655715 4.101965 5.642220 4.941877 5.375503 0.000000 4.229275 3.874674 3.331184 5.144623 5.128682 5.820239 2.255251 0.000000 3.572497 3.978456 3.101483 4.890628 3.086113 3.766269 3.708650 4.118225 0.000000 3.992606 3.096032 3.887175 4.327128 5.282670 5.645581 3.601254 2.924238 5.858019 0.000000 3.880085 3.237970 3.437231 4.335422 5.156788 5.670719 3.308017 2.098101 5.369532 0.971313 0.000000 3.879770 3.085830 3.998918 5.180999 3.959690 4.176817 1.739305 3.604962 3.113391 4.356297 4.276509 0.000000 3.230458 2.233454 3.582483 4.432833 3.488898 3.628728 2.115198 3.611705 3.445627 3.746088 3.807876 0.963105 0.000000 3.224571 2.180749 3.367763 3.655567 4.455073 4.746230 3.343962 3.073149 5.281668 0.961746 1.512444 3.729275 2.997505 0.000000 3.573829 3.138431 3.610136 4.954866 3.395107 3.708647 2.286714 3.763573 2.188936 4.852646 4.646955 0.982662 1.526264 4.189601 0.000000 4.040000 3.914435 2.989854 4.756292 5.072889 5.826440 3.154400 0.978844 4.398582 2.884702 1.932870 4.310264 4.177450 3.111565 4.363968 0.000000 3.165065 3.261512 2.034076 3.922933 4.170485 4.961892 3.246766 1.532426 3.755505 3.024059 2.185335 4.027512 3.813015 2.979151 3.927133 0.964164 0.000000 4.977053 4.221471 4.455860 6.071236 5.648831 6.149826 0.983982 1.806449 4.367742 3.417660 3.008417 2.720445 2.997206 3.431737 3.228142 2.769536 3.151318 0.000000 5.017803 4.078339 4.646855 5.970833 5.849330 6.273801 1.530278 2.093931 5.041966 2.741483 2.531115 3.041792 3.064613 2.867690 3.710874 2.913704 3.348165 0.963517 0.000000 3.473401 3.732407 3.391298 4.817179 2.756763 3.230783 3.777279 4.589847 0.962555 5.952899 5.610079 2.742258 3.038157 5.263383 1.765036 4.939437 4.276581 4.586673 5.175376 0.000000 2.649714 3.093633 2.815066 3.935838 1.781625 2.289155 4.085694 4.685904 1.529510 5.645195 5.371853 2.993622 2.972908 4.884616 2.132406 4.892935 4.110610 4.886441 5.336464 0.980712 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6147,-.6502,-.0423;.6833,-.5579,-1.1131;.9023,-.6232,1.1753;2.2645,-1.8895,-.1517;2.5318,.4602,-.0332;2.9789,.5687,-.8783;-2.3058,1.4118,-.3716;-2.4017,-.1992,1.2036;.7319,2.4585,1.4806;-1.9808,-2.1271,-.9545;-2.0689,-1.8691,-.0222;-.9022,2.0893,-1.1437;-.524,1.2801,-1.5038;-1.2136,-1.6255,-1.2455;-.2352,2.3759,-.4814;-2.0241,-.9635,1.6848;-1.0708,-.8329,1.6227;-3.0949,.9588,.0029;-3.2829,.2647,-.6383;1.0947,2.7181,.6276;1.672,1.9651,.3796; 0.9129913 0.6670688 0.4991334 -24.63546 -24.63464 -24.62979 -19.12200 -19.11935 -19.11818 -19.11503 -19.11382 -19.10768 -6.83969 -1.19126 -1.14730 -1.14350 -1.02175 -1.01536 -1.00751 -1.00094 -0.99583 -0.99237 -0.56729 -0.53212 -0.53026 -0.52767 -0.52117 -0.51976 -0.51588 -0.49327 -0.48811 -0.43122 -0.42092 -0.41311 -0.40723 -0.40259 -0.39769 -0.39380 -0.39183 -0.37908 -0.37600 -0.36068 -0.34782 -0.32305 -0.32136 -0.31848 -0.31478 -0.31246 -0.30890 -0.00402 0.02319 0.02902 0.03411 0.06980 0.07998 0.09169 0.09802 0.11371 0.12265 0.13396 0.13898 0.14535 0.15136 0.15449 0.15946 0.17177 0.18023 0.18901 0.19484 0.20105 0.20312 0.20637 0.21521 0.22391 0.22621 0.23294 0.23946 0.25361 0.25390 0.25930 0.26338 0.27132 0.27575 0.28273 0.29064 0.29339 0.29930 0.31544 0.31856 0.32763 0.34478 0.35392 0.36297 0.36960 0.39743 0.40414 0.41116 0.45190 0.46570 0.46928 0.47879 0.49781 0.50293 0.52224 0.53383 0.53834 0.54808 0.55795 0.56507 0.57228 0.58237 0.61512 0.62583 0.63968 0.64409 0.65174 0.65404 0.68473 0.76519 0.94123 0.95876 0.97274 0.97533 0.98022 0.99118 0.99502 1.01493 1.02086 1.02784 1.04181 1.04429 1.05795 1.06415 1.08169 1.09129 1.10615 1.12239 1.13428 1.17287 1.22709 1.23738 1.25385 1.25922 1.27817 1.28989 1.31511 1.33428 1.34101 1.34614 1.35602 1.35859 1.37729 1.38418 1.40258 1.41596 1.42114 1.42738 1.44758 1.44959 1.45751 1.47380 1.47909 1.49353 1.51030 1.53069 1.54629 1.56412 1.56834 1.60490 1.62340 1.64175 1.67771 1.69209 1.69892 1.71800 1.75328 1.76915 1.77289 1.82687 2.00559 2.02129 2.03997 2.04480 2.06408 2.09391 2.11728 2.16296 2.18965 2.22107 2.28385 2.30792 2.31367 2.35205 2.38530 2.43026 2.46625 2.53954 2.62450 2.64807 2.66342 2.67560 2.69174 2.71846 2.73434 2.76013 2.77582 2.81118 3.07693 3.08106 3.10425 3.11239 3.12457 3.13737 3.14858 3.15077 3.15399 3.15926 3.16123 3.19010 3.23626 3.32359 3.32806 3.33772 3.36560 3.38264 3.52140 3.66520 3.70025 3.71610 3.72483 3.77108 3.79534 3.80398 3.81590 3.83453 3.84033 3.85377 3.85951 3.88565 3.90673 3.91749 3.93046 3.93981 3.94743 3.97542 3.98419 4.11603 4.24071 4.26493 4.37507 4.66194 4.67968 4.97221 5.01724 5.02974 5.03581 5.06190 5.08011 5.30333 5.33267 5.37558 5.40758 5.43886 5.45076 5.56873 5.66766 5.67990 5.70163 5.70448 5.72742 6.29922 6.33793 6.37936 6.40875 6.43381 6.45987 6.50559 6.60000 6.62386 14.58012 49.88908 49.90316 49.91012 49.92554 49.93960 49.96327 66.83867 66.84630 66.85097 1-A. 1.9509 3.7089 -1.7198 4.5298 -91.6309 -96.4149 -69.3563 2.0700 -1.6283 2.4683 -5.8302 -10.6142 16.4444 2.0700 -1.6283 2.4683 45.4127 -12.3354 -9.6652 13.6508 12.6586 -31.5726 24.3714 14.0575 21.3579 -6.0336 -1608.2823 -1230.7481 -402.9632 57.6945 -10.4503 -69.7216 -2.5449 25.3795 35.8136 -545.7008 -330.8135 -250.3783 -23.5077 -39.7043 -20.9406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-.2151,-.0115;-.7156,-.8474,-.9231;-1.0543,.9971,.4419;-2.8074,.0914,-.7644;-1.9161,-1.0348,1.1349;-2.3367,-1.8677,.892;2.762,.1332,.3396;1.885,1.9894,-.3326;.4333,-.7014,3.2517;.6145,.7443,-2.9144;.8508,1.4138,-2.2403;1.7972,-1.3323,.356;1.0414,-1.1649,-.2298;.1001,.1016,-2.4032;1.3793,-1.4006,1.2421;1.1013,2.4438,-.7125;.3444,2.0238,-.2731;3.2371,.9982,.334;3.9209,.9041,-.3404;.3077,-1.4872,2.7056;-.5181,-1.3157,2.1985; 0.000000 1.450367 0.000000 1.424565 2.319491 0.000000 1.414607 2.298329 2.312750 0.000000 1.434202 2.389923 2.313337 2.381133 0.000000 2.004796 2.638873 3.170805 2.608262 0.964132 0.000000 4.439295 3.827437 3.914136 5.677894 4.886830 5.504992 0.000000 4.178165 3.893474 3.197481 5.080118 5.074234 5.848033 2.160220 0.000000 3.901735 4.332490 3.604535 5.221065 3.179931 3.821179 3.820943 4.711174 0.000000 3.804502 2.875370 3.756788 4.093721 5.095665 5.479105 3.946323 3.135298 6.335905 0.000000 3.724758 3.049871 3.316208 4.160524 5.004352 5.544354 3.456648 2.245010 5.900054 0.979059 0.000000 3.641977 2.860964 3.682941 4.948150 3.805710 4.202680 1.754666 3.393505 3.262398 4.050495 3.895867 0.000000 2.862103 1.915272 3.084984 4.083754 3.259732 3.628144 2.229330 3.266849 3.564501 3.321792 3.275432 0.970801 0.000000 2.980373 1.938165 3.198290 3.337616 4.227812 4.546892 3.822200 3.322196 5.721327 0.969029 1.520569 3.542468 2.685787 0.000000 3.485948 3.063168 3.508780 4.876554 3.317398 3.761579 2.253623 3.771969 2.328551 4.739445 4.508636 0.982087 1.528548 4.145031 0.000000 3.889622 3.765272 2.841146 4.562317 4.961664 5.743073 3.033690 0.982254 5.104195 2.823789 1.859519 3.985549 3.641334 3.057267 4.321670 0.000000 3.009565 3.128868 1.876601 3.729528 4.055532 4.867163 3.129630 1.542145 4.456325 2.947305 2.120945 3.710785 3.264317 2.879571 3.885045 0.970766 0.000000 5.046971 4.539821 4.292700 6.210036 5.597293 6.292163 0.986900 1.804186 4.388903 4.182651 3.534707 2.739543 3.133408 4.258717 3.167025 2.783200 3.128609 0.000000 5.691448 4.990435 5.037163 6.790484 6.325085 6.954086 1.549154 2.307127 5.257773 4.193256 3.646224 3.161818 3.547568 4.415616 3.778347 3.234013 3.748297 0.965039 0.000000 3.582199 3.824194 3.626433 4.923072 2.759932 3.229058 3.774587 4.879121 0.965103 6.054646 5.759645 2.786296 3.042897 5.354210 1.815988 5.269325 4.604499 4.514764 5.296447 0.000000 2.715793 3.162718 2.953270 3.999891 1.778919 2.306271 4.039020 4.806765 1.546544 5.627429 5.387678 2.958977 2.889880 4.854510 2.126521 5.022902 4.243195 4.788692 5.574802 0.984158 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5988,-.5246,.1148;.779,-.6095,-1.0787;.7216,-.474,1.2361;2.356,-1.7181,.1731;2.4041,.6621,.127;3.0329,.6781,-.6036;-2.4237,1.317,-.2538;-2.4699,-.3998,1.0566;.6525,3.1277,1.1094;-1.463,-2.4091,-1.1295;-1.7664,-2.0766,-.26;-1.0123,1.6143,-1.2531;-.5278,.7741,-1.2934;-.6456,-1.909,-1.2739;-.4065,2.1949,-.7428;-2.0181,-1.2144,1.3682;-1.0805,-.9667,1.4122;-3.1707,1.1081,.3564;-3.9078,.8743,-.2209;.9284,2.9934,.1944;1.4926,2.1873,.214; 0.8890102 0.7006861 0.4995435 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.85D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 7.67530279e-01 1.45918129e+00 -6.76613165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000072680 -0.003522055 0.005222540 0.008239326 -0.003269550 -0.005928302 0.004877012 0.009168398 0.002911984 -0.008419044 0.001183542 -0.006414717 0.000240930 -0.001659245 0.003910902 -0.000751649 -0.001196480 -0.001031450 -0.000495081 -0.001479901 0.001293536 0.002375960 -0.001444948 0.000801948 0.000669672 0.002932925 0.001712657 0.001679263 0.000918925 -0.004774080 0.000525296 0.003337439 0.002903703 0.003273540 -0.001090598 0.000910065 -0.004033717 0.000172893 -0.003515803 -0.003596938 -0.004994255 0.002862163 -0.001074163 -0.000214432 0.001522851 0.000463830 0.002868993 -0.001761192 -0.004977951 -0.002320746 0.001881142 0.001339757 0.002248102 0.001062533 0.000995781 -0.000012772 -0.002987391 0.001981406 -0.001845803 0.001930235 -0.003240551 0.000219567 -0.002513325 0.009168398 0.003229713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.143950888563 -783.143951225594 -0.000000337031 -783.143951222543 0.000000003051 -783.143951231450 -0.000000008906 -783.143951231516 -0.000000000066 -783.143951232 5 7.806510180213e+02 -3.181619042648e+03 9.633831059716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21896.900S Wed Jun 28 09:21:00 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.983124 -0.496192 -0.489490 -0.459606 -0.802481 0.314910 0.455559 0.401698 0.299914 -0.713973 0.356139 -0.748091 0.307495 0.331600 0.429072 -0.750768 0.344457 -0.777180 0.319410 -0.707813 0.402216 -1.00000 -24.64304 -24.64186 -24.63410 -19.12134 -19.11970 -19.11714 -19.11326 -19.11303 -19.10778 -6.84996 -1.19301 -1.15194 -1.14670 -1.01781 -1.01243 -1.00407 -0.99955 -0.99464 -0.99031 -0.57292 -0.53517 -0.53136 -0.52795 -0.52184 -0.51563 -0.51396 -0.49386 -0.48961 -0.43632 -0.42644 -0.41571 -0.40828 -0.40198 -0.39852 -0.39167 -0.38663 -0.38111 -0.37566 -0.36576 -0.35215 -0.32153 -0.32052 -0.31763 -0.31401 -0.31257 -0.31034 -0.00218 0.02442 0.02867 0.03703 0.06378 0.08108 0.09726 0.10189 0.11590 0.12178 0.13123 0.13869 0.14627 0.15088 0.15975 0.16426 0.17008 0.17820 0.18749 0.19296 0.19573 0.20119 0.20860 0.21796 0.22237 0.22961 0.23744 0.24646 0.24824 0.25413 0.26715 0.27084 0.27412 0.27764 0.27783 0.28612 0.28874 0.29242 0.30101 0.31279 0.31828 0.34265 0.34542 0.35051 0.35638 0.37550 0.38758 0.40722 0.43833 0.46973 0.47919 0.48528 0.48581 0.50215 0.50654 0.52143 0.53989 0.55061 0.55879 0.56314 0.58533 0.59239 0.60860 0.61719 0.62830 0.63577 0.65719 0.66710 0.69118 0.76041 0.94019 0.96065 0.96945 0.97223 0.98582 0.99543 1.00247 1.01780 1.02607 1.04026 1.04936 1.06727 1.07407 1.08256 1.09537 1.09889 1.10794 1.12935 1.13458 1.17449 1.21774 1.24503 1.25558 1.26901 1.27547 1.28343 1.30193 1.33007 1.33163 1.34745 1.35860 1.36080 1.36615 1.38063 1.39194 1.40395 1.41663 1.41885 1.42036 1.43464 1.45426 1.46479 1.47164 1.50448 1.51796 1.54210 1.54857 1.54908 1.56131 1.59631 1.62445 1.64304 1.67946 1.68946 1.72069 1.73561 1.75665 1.77207 1.78960 1.81542 1.98100 2.01376 2.02955 2.03365 2.05538 2.09834 2.17351 2.19199 2.22936 2.26753 2.28438 2.29239 2.33185 2.36844 2.39912 2.43091 2.45154 2.55420 2.59335 2.60628 2.64342 2.70015 2.72411 2.72865 2.73752 2.76936 2.78266 2.80405 3.07765 3.07939 3.08773 3.10746 3.11848 3.12924 3.13586 3.14231 3.15675 3.15880 3.16395 3.17017 3.23492 3.31301 3.32550 3.34017 3.36849 3.37572 3.52125 3.67772 3.69417 3.71062 3.73839 3.75511 3.78821 3.79976 3.81298 3.82887 3.83710 3.85545 3.85991 3.87984 3.90020 3.91276 3.93703 3.94159 3.95057 3.95645 3.97014 4.09754 4.20988 4.23674 4.35273 4.64628 4.66781 4.96822 5.00755 5.02213 5.02616 5.05631 5.06961 5.30111 5.34704 5.38229 5.38974 5.43783 5.45216 5.56283 5.65991 5.67055 5.69592 5.70748 5.72003 6.29958 6.33901 6.38001 6.40389 6.45674 6.48404 6.54761 6.61927 6.65075 14.54552 49.87569 49.89155 49.90186 49.92880 49.94061 49.95375 66.83236 66.84127 66.85679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.981186 -0.494742 -0.476627 -0.453634 -0.775886 0.317987 0.418138 0.430513 0.308425 -0.733731 0.376979 -0.738653 0.316074 0.320272 0.403722 -0.776632 0.329219 -0.750673 0.314876 -0.714807 0.397993 -1.00000 4.72243424e-01 2.17849024e+00 -1.42366727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2003 5.5372 -0.3619 5.6773 -75.6611 -94.0395 -74.2438 -1.9547 -1.1398 3.0552 5.6537 -12.7247 7.0710 -1.9547 -1.1398 3.0552 -7.9288 18.4876 4.0416 16.5251 24.8141 -37.2626 25.4421 15.1975 31.8960 6.8671 -1203.3430 -1283.2873 -389.2571 10.9030 28.2863 -91.9519 18.9419 1.7941 24.0437 -524.0491 -327.2439 -257.3073 -28.8750 -13.8926 -19.4301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.1439512 8.803E-9 8.011E-6 2.5626158,0.4970802,-3.059696,3.3228384,-2.8697792,6.930252 C01 [X(B1F3H11O6)] 0.4491132 -1.2695903 1.7820044 0.000036482 -0.000005166 0.000009196 -0.000011843 0.000002986 0.000004915 -0.000004210 -0.000000654 0.000004963 -0.000020020 0.000007253 -0.000005349 -0.000003560 -0.000004380 0.000003133 0.000006511 -0.000001034 0.000008714 0.000002356 -0.000004710 -0.000000514 -0.000007015 -0.000004300 -0.000013921 0.000009561 -0.000003982 0.000003576 -0.000005212 0.000001119 -0.000009747 0.000003264 0.000003401 0.000007279 0.000004388 -0.000006264 -0.000012652 -0.000002050 -0.000001786 -0.000002299 -0.000009630 -0.000002142 0.000006544 0.000001660 0.000003251 0.000001648 -0.000006360 0.000005283 0.000006864 -0.000005640 0.000002025 0.000006953 -0.000005127 0.000012676 -0.000014167 0.000004761 -0.000006108 -0.000002138 0.000008208 0.000000297 0.000000138 0.000003476 0.000002238 -0.000003136 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-.2151,-.0114;-.7156,-.8474,-.9231;-1.0543,.9971,.4419;-2.8074,.0914,-.7644;-1.9161,-1.0348,1.1349;-2.3367,-1.8677,.892;2.762,.1332,.3396;1.885,1.9894,-.3326;.4333,-.7014,3.2517;.6145,.7443,-2.9144;.8508,1.4138,-2.2403;1.7972,-1.3323,.356;1.0414,-1.1649,-.2298;.1001,.1016,-2.4032;1.3793,-1.4006,1.2421;1.1013,2.4438,-.7125;.3444,2.0238,-.2731;3.2371,.9982,.334;3.9209,.9041,-.3404;.3077,-1.4872,2.7056;-.5181,-1.3157,2.1985; Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization acidity/ CONF55 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-.2151,-.0115;-.7156,-.8474,-.9231;-1.0543,.9971,.4419;-2.8074,.0914,-.7644;-1.9161,-1.0348,1.1349;-2.3367,-1.8677,.892;2.762,.1332,.3396;1.885,1.9894,-.3326;.4333,-.7014,3.2517;.6145,.7443,-2.9144;.8508,1.4138,-2.2403;1.7972,-1.3323,.356;1.0414,-1.1649,-.2298;.1001,.1016,-2.4032;1.3793,-1.4006,1.2421;1.1013,2.4438,-.7125;.3444,2.0238,-.2731;3.2371,.9982,.334;3.9209,.9041,-.3404;.3077,-1.4872,2.7056;-.5181,-1.3157,2.1985; Optimization acidity/ CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF55/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 18 20 2 3 4 5 6 21 12 18 16 18 20 11 14 16 13 15 20 17 19 21 1.4504 1.4246 1.4146 1.4342 0.9641 1.7789 1.7547 0.9869 0.9823 1.8042 0.9651 0.9791 0.969 1.8595 0.9708 0.9821 1.816 0.9708 0.965 0.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 2 3 3 4 1 1 6 11 7 7 13 8 8 11 7 7 8 9 9 15 1 1 1 1 1 1 5 5 5 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 21 21 14 13 15 15 11 17 17 8 19 19 15 21 21 107.5653 106.6779 111.8928 109.0924 108.0367 113.4039 111.9271 114.9699 110.9195 102.6197 106.1671 107.4842 103.0175 99.7309 104.2986 91.5588 97.0568 105.0502 109.0478 109.8967 105.0047 94.1024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 12 16 10 12 5 12 16 10 12 5 7 8 11 15 21 7 8 11 15 21 18 18 16 20 20 18 18 16 20 20 3 1 1 1 8 3 1 1 1 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.4153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7531 168.0369 169.3045 176.6303 179.8962 177.391 177.0827 177.3208 184.6094 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 3 3 4 4 1 1 6 6 14 14 13 13 15 15 7 7 13 13 11 11 17 17 1 1 1 1 1 1 5 5 5 5 10 10 12 12 12 12 12 12 12 12 16 16 16 16 5 5 5 5 5 5 20 20 20 20 16 16 18 18 18 18 20 20 20 20 18 18 18 18 6 21 6 21 6 21 9 15 9 15 8 17 8 19 8 19 9 21 9 21 7 19 7 19 -62.816 64.9212 178.9606 -53.3023 57.9114 -174.3515 79.8558 -31.169 -153.3053 95.6699 84.1635 -19.9371 17.0931 -94.3923 -91.8364 156.6782 3.0523 109.2789 -106.6296 -0.403 -55.7229 52.1762 37.379 145.2781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00065 0.00105 0.00200 0.00268 0.00311 0.00385 0.00427 0.00553 0.00689 0.00708 0.01007 0.01106 0.01210 0.01251 0.01356 0.01510 0.01590 0.01647 0.01841 0.01885 0.01903 0.02025 0.02169 0.02321 0.02579 0.02743 0.05078 0.05490 0.06001 0.07449 0.07669 0.08021 0.09257 0.10938 0.14901 0.16159 0.17286 0.18499 0.20487 0.23526 0.26688 0.34295 0.38344 0.43976 0.45021 0.45395 0.46801 0.47462 0.49223 0.49773 0.49981 0.50896 0.52689 0.52713 0.52867 0.73651 2.78462 Angle between quadratic step and forces= 71.90 degrees. 1 2 3 0.00132778 0.00000332 0.00000000 0.00000089 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.74080 2.69204 2.67322 2.71025 1.82195 3.36167 3.31584 1.86497 1.85619 3.40942 1.82378 1.85015 1.83120 3.51398 1.83455 1.85588 3.43172 1.83448 1.82366 1.85979 1.87737 1.86188 1.95290 1.90402 1.88560 1.97927 1.95350 2.00660 1.93591 1.79105 1.85297 1.87595 1.79799 1.74063 1.82035 1.59800 1.69396 1.83347 1.90324 1.91806 1.83268 1.64240 3.06157 3.05002 2.93280 2.95492 3.08278 3.13978 3.09606 3.09068 3.09483 3.22204 -1.09635 1.13309 3.12345 -0.93030 1.01074 -3.04301 1.39375 -0.54400 -2.67568 1.66975 1.46893 -0.34797 0.29833 -1.64746 -1.60285 2.73455 0.05327 1.90728 -1.86104 -0.00703 -0.97255 0.91065 0.65239 2.53558 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00004 0.00014 0.00001 -0.00001 0.00005 0.00041 -0.00001 0.00001 -0.00032 -0.00000 0.00001 0.00002 0.00027 -0.00000 0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00015 -0.00003 0.00000 -0.00008 -0.00003 -0.00000 0.00004 -0.00023 -0.00041 -0.00003 -0.00049 -0.00118 -0.00003 -0.00185 -0.00006 0.00031 0.00141 -0.00003 0.00174 0.00052 0.00008 -0.00000 0.00021 0.00011 -0.00017 0.00002 0.00041 0.00010 0.00075 -0.00026 0.00000 0.00040 0.00109 0.00035 0.00092 0.00018 0.00105 0.00031 -0.00027 -0.00087 -0.00082 -0.00143 -0.00005 -0.00004 -0.00042 -0.00281 0.00024 -0.00215 -0.00153 -0.00139 -0.00065 -0.00051 0.00030 0.00127 0.00029 0.00126 -0.00010 -0.00004 0.00014 0.00001 -0.00001 0.00005 0.00041 -0.00001 0.00001 -0.00032 -0.00000 0.00001 0.00002 0.00027 -0.00000 0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00015 -0.00003 0.00000 -0.00008 -0.00003 -0.00000 0.00004 -0.00023 -0.00041 -0.00003 -0.00049 -0.00118 -0.00003 -0.00185 -0.00006 0.00031 0.00141 -0.00004 0.00174 0.00052 0.00008 -0.00000 0.00021 0.00011 -0.00017 0.00002 0.00041 0.00010 0.00075 -0.00026 0.00000 0.00040 0.00109 0.00035 0.00092 0.00018 0.00105 0.00031 -0.00027 -0.00087 -0.00082 -0.00143 -0.00005 -0.00004 -0.00042 -0.00281 0.00024 -0.00215 -0.00153 -0.00139 -0.00065 -0.00051 0.00030 0.00127 0.00029 0.00126 2.74070 2.69200 2.67336 2.71026 1.82194 3.36172 3.31625 1.86496 1.85620 3.40910 1.82378 1.85016 1.83122 3.51425 1.83454 1.85589 3.43168 1.83448 1.82366 1.85980 1.87752 1.86185 1.95290 1.90394 1.88556 1.97927 1.95354 2.00638 1.93550 1.79102 1.85247 1.87477 1.79796 1.73878 1.82029 1.59831 1.69537 1.83344 1.90498 1.91858 1.83275 1.64239 3.06179 3.05012 2.93262 2.95494 3.08320 3.13988 3.09681 3.09042 3.09483 3.22244 -1.09525 1.13344 3.12438 -0.93012 1.01179 -3.04270 1.39348 -0.54487 -2.67651 1.66833 1.46888 -0.34801 0.29791 -1.65027 -1.60261 2.73240 0.05174 1.90589 -1.86169 -0.00754 -0.97225 0.91192 0.65268 2.53684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.004042 0.001328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.065354e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.4519981608 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0200371940 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.450367 0.000000 1.424565 2.319491 0.000000 1.414607 2.298329 2.312750 0.000000 1.434202 2.389923 2.313337 2.381133 0.000000 2.004796 2.638873 3.170805 2.608262 0.964132 0.000000 4.439295 3.827437 3.914136 5.677894 4.886830 5.504992 0.000000 4.178165 3.893474 3.197481 5.080118 5.074234 5.848033 2.160220 0.000000 3.901735 4.332490 3.604535 5.221065 3.179931 3.821179 3.820943 4.711174 0.000000 3.804502 2.875370 3.756788 4.093721 5.095665 5.479105 3.946323 3.135298 6.335905 0.000000 3.724758 3.049871 3.316208 4.160524 5.004352 5.544354 3.456648 2.245010 5.900054 0.979059 0.000000 3.641977 2.860964 3.682941 4.948150 3.805710 4.202680 1.754666 3.393505 3.262398 4.050495 3.895867 0.000000 2.862103 1.915272 3.084984 4.083754 3.259732 3.628144 2.229330 3.266849 3.564501 3.321792 3.275432 0.970801 0.000000 2.980373 1.938165 3.198290 3.337616 4.227812 4.546892 3.822200 3.322196 5.721327 0.969029 1.520569 3.542468 2.685787 0.000000 3.485948 3.063168 3.508780 4.876554 3.317398 3.761579 2.253623 3.771969 2.328551 4.739445 4.508636 0.982087 1.528548 4.145031 0.000000 3.889622 3.765272 2.841146 4.562317 4.961664 5.743073 3.033690 0.982254 5.104195 2.823789 1.859519 3.985549 3.641334 3.057267 4.321670 0.000000 3.009565 3.128868 1.876601 3.729528 4.055532 4.867163 3.129630 1.542145 4.456325 2.947305 2.120945 3.710785 3.264317 2.879571 3.885045 0.970766 0.000000 5.046971 4.539821 4.292700 6.210036 5.597293 6.292163 0.986900 1.804186 4.388903 4.182651 3.534707 2.739543 3.133408 4.258717 3.167025 2.783200 3.128609 0.000000 5.691448 4.990435 5.037163 6.790484 6.325085 6.954086 1.549154 2.307127 5.257773 4.193256 3.646224 3.161818 3.547568 4.415616 3.778347 3.234013 3.748297 0.965039 0.000000 3.582199 3.824194 3.626433 4.923072 2.759932 3.229058 3.774587 4.879121 0.965103 6.054646 5.759645 2.786296 3.042897 5.354210 1.815988 5.269325 4.604499 4.514764 5.296447 0.000000 2.715793 3.162718 2.953270 3.999891 1.778919 2.306271 4.039020 4.806765 1.546544 5.627429 5.387678 2.958977 2.889880 4.854510 2.126521 5.022902 4.243195 4.788692 5.574802 0.984158 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5988,-.5246,.1148;.779,-.6095,-1.0787;.7216,-.474,1.2361;2.356,-1.7181,.1731;2.4041,.6621,.127;3.0329,.6781,-.6036;-2.4237,1.317,-.2538;-2.4699,-.3998,1.0566;.6525,3.1277,1.1094;-1.463,-2.4091,-1.1295;-1.7664,-2.0766,-.26;-1.0123,1.6143,-1.2531;-.5278,.7741,-1.2934;-.6456,-1.909,-1.2739;-.4065,2.1949,-.7428;-2.0181,-1.2144,1.3682;-1.0805,-.9667,1.4122;-3.1707,1.1081,.3564;-3.9078,.8743,-.2209;.9284,2.9934,.1944;1.4926,2.1873,.214; 0.8890102 0.7006861 0.4995435 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.85D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.143951231514 -783.143951232 1 7.806510227407e+02 -3.181619037199e+03 9.633830958034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.22D+01 1.00D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.15D+00 1.50D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 2.59D-02 2.08D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 9.08D-05 9.45D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.69D-07 5.32D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.57D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.52D-13 4.16D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 2.97D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 369 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.989 -1.110 84.060 -0.886 0.987 81.329 81.539 -1.120 78.092 -1.484 1.391 76.962 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3472.100S Wed Jun 28 09:28:17 2023 -24.64304 -24.64186 -24.63411 -19.12135 -19.11970 -19.11714 -19.11326 -19.11303 -19.10778 -6.84996 -1.19301 -1.15194 -1.14670 -1.01781 -1.01243 -1.00407 -0.99955 -0.99464 -0.99031 -0.57292 -0.53517 -0.53136 -0.52795 -0.52184 -0.51563 -0.51396 -0.49386 -0.48961 -0.43632 -0.42644 -0.41571 -0.40828 -0.40198 -0.39852 -0.39167 -0.38662 -0.38111 -0.37566 -0.36576 -0.35215 -0.32153 -0.32052 -0.31763 -0.31401 -0.31257 -0.31034 -0.00218 0.02442 0.02867 0.03703 0.06378 0.08108 0.09726 0.10189 0.11590 0.12178 0.13123 0.13869 0.14627 0.15088 0.15975 0.16426 0.17008 0.17820 0.18749 0.19296 0.19573 0.20119 0.20860 0.21796 0.22237 0.22961 0.23744 0.24646 0.24824 0.25413 0.26715 0.27084 0.27412 0.27764 0.27783 0.28612 0.28874 0.29242 0.30101 0.31279 0.31828 0.34265 0.34542 0.35051 0.35638 0.37550 0.38758 0.40722 0.43833 0.46973 0.47919 0.48528 0.48581 0.50215 0.50654 0.52143 0.53989 0.55061 0.55879 0.56314 0.58533 0.59239 0.60860 0.61719 0.62830 0.63577 0.65719 0.66710 0.69118 0.76041 0.94019 0.96065 0.96945 0.97223 0.98582 0.99543 1.00247 1.01780 1.02607 1.04026 1.04936 1.06727 1.07407 1.08256 1.09537 1.09889 1.10794 1.12935 1.13458 1.17449 1.21774 1.24503 1.25558 1.26901 1.27547 1.28343 1.30193 1.33007 1.33163 1.34745 1.35860 1.36080 1.36615 1.38063 1.39194 1.40395 1.41663 1.41885 1.42036 1.43464 1.45426 1.46479 1.47164 1.50448 1.51796 1.54210 1.54857 1.54908 1.56131 1.59631 1.62445 1.64304 1.67946 1.68946 1.72069 1.73561 1.75665 1.77207 1.78960 1.81542 1.98100 2.01376 2.02955 2.03365 2.05538 2.09834 2.17351 2.19199 2.22936 2.26753 2.28438 2.29239 2.33185 2.36844 2.39912 2.43091 2.45154 2.55420 2.59335 2.60628 2.64342 2.70014 2.72411 2.72865 2.73752 2.76936 2.78266 2.80405 3.07765 3.07939 3.08773 3.10746 3.11848 3.12924 3.13586 3.14231 3.15675 3.15880 3.16395 3.17017 3.23492 3.31301 3.32550 3.34017 3.36849 3.37572 3.52125 3.67772 3.69417 3.71062 3.73839 3.75511 3.78821 3.79976 3.81298 3.82887 3.83710 3.85545 3.85991 3.87984 3.90020 3.91276 3.93703 3.94159 3.95057 3.95645 3.97014 4.09754 4.20988 4.23674 4.35273 4.64628 4.66781 4.96822 5.00755 5.02213 5.02616 5.05631 5.06961 5.30111 5.34704 5.38229 5.38974 5.43783 5.45216 5.56283 5.65991 5.67055 5.69592 5.70748 5.72003 6.29958 6.33901 6.38001 6.40389 6.45674 6.48404 6.54761 6.61927 6.65075 14.54552 49.87569 49.89155 49.90186 49.92880 49.94061 49.95374 66.83236 66.84127 66.85679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.981186 -0.494742 -0.476626 -0.453634 -0.775887 0.317987 0.418138 0.430513 0.308425 -0.733731 0.376979 -0.738655 0.316074 0.320272 0.403722 -0.776632 0.329219 -0.750672 0.314876 -0.714807 0.397993 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.981186 -0.494742 -0.476626 -0.453634 -0.457900 -0.036480 -0.018858 -0.016901 -0.017658 -0.008388 -1.00000 4.72243166e-01 2.17848976e+00 -1.42365593e-01 8.69886713e+01 -1.10996516e+00 8.40598976e+01 -8.86099000e-01 9.87288461e-01 8.13291638e+01 -13.9002 -8.0856 0.0007 0.0012 0.0015 8.5465 25.1665 29.9657 41.4439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9433 28.7516 41.2624 42.6075 51.6964 54.8721 68.5805 131.7655 141.3321 143.3394 185.5330 189.4094 196.2750 221.7826 254.3361 262.1606 270.2947 273.1199 348.9912 358.1982 373.7701 406.6912 410.8363 438.4046 452.3386 483.0599 491.9548 501.6886 511.8034 525.6090 549.4888 611.6545 717.5522 730.8373 734.5639 767.3637 824.5315 859.7492 928.3121 1049.3668 1118.4188 1613.0590 1618.3831 1641.1877 1647.1722 1658.8858 3333.6277 3405.5921 3443.5732 3471.5568 3517.7946 3712.3534 3719.0477 3749.0612 3828.8939 3829.2831 3833.0332 7.7748 8.0735 6.3784 7.0313 7.8142 8.1393 8.4507 6.5575 7.2670 7.2586 7.0218 7.4728 6.9672 6.8510 2.9044 1.3252 1.3162 1.1129 4.8631 1.3337 2.2166 1.0505 1.0733 1.1562 1.2040 1.5839 3.3133 5.9599 1.9776 1.3772 1.0529 1.0622 1.0559 5.5041 1.0606 1.1737 1.0414 4.2918 5.2070 10.3712 1.6820 1.0739 1.0736 1.0763 1.0723 1.0732 1.0658 1.0651 1.0635 1.0640 1.0635 1.0670 1.0660 1.0667 1.0666 1.0666 1.0661 0.0022 0.0039 0.0064 0.0075 0.0123 0.0144 0.0234 0.0671 0.0855 0.0879 0.1424 0.1580 0.1581 0.1985 0.1107 0.0537 0.0567 0.0489 0.3490 0.1008 0.1824 0.1024 0.1067 0.1309 0.1451 0.2178 0.4725 0.8838 0.3052 0.2242 0.1873 0.2341 0.3203 1.7321 0.3372 0.4072 0.4171 1.8691 2.6438 6.7287 1.2396 1.6463 1.6567 1.7081 1.7141 1.7401 6.9786 7.2781 7.4301 7.5553 7.7543 8.6641 8.6873 8.8337 9.2133 9.2146 9.2282 2.0201 2.3136 3.0010 9.2721 2.8491 2.9071 3.0988 6.2676 7.3308 5.7139 48.1083 67.3408 17.4131 34.3931 29.4831 88.6979 191.5140 288.7439 19.3495 55.2580 20.5493 136.0642 135.2835 11.5861 142.7654 27.1400 33.7576 23.1374 44.0686 148.3807 171.9345 430.4404 444.8191 158.8335 67.1154 113.8480 284.8302 420.8749 631.7707 834.4511 237.4434 174.3853 101.6691 178.1556 138.5770 133.0296 1297.2100 996.6376 824.0194 1109.8656 662.6333 431.6387 422.5094 421.5591 163.6688 113.7476 68.3037 -0.04 0.04 0.05 0.05 0.02 -0.01 -0.13 0.18 -0.03 -0.13 -0.01 0.19 0.04 -0.01 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guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-.2151,-.0115;-.7156,-.8474,-.9231;-1.0543,.9971,.4419;-2.8074,.0914,-.7644;-1.9161,-1.0348,1.1349;-2.3367,-1.8677,.892;2.762,.1332,.3396;1.885,1.9894,-.3326;.4333,-.7014,3.2517;.6145,.7443,-2.9144;.8508,1.4138,-2.2403;1.7972,-1.3323,.356;1.0414,-1.1649,-.2298;.1001,.1016,-2.4032;1.3793,-1.4006,1.2421;1.1013,2.4438,-.7125;.3444,2.0238,-.2731;3.2371,.9982,.334;3.9209,.9041,-.3404;.3077,-1.4872,2.7056;-.5181,-1.3157,2.1985; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.4519981608 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0200371940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.450367 0.000000 1.424565 2.319491 0.000000 1.414607 2.298329 2.312750 0.000000 1.434202 2.389923 2.313337 2.381133 0.000000 2.004796 2.638873 3.170805 2.608262 0.964132 0.000000 4.439295 3.827437 3.914136 5.677894 4.886830 5.504992 0.000000 4.178165 3.893474 3.197481 5.080118 5.074234 5.848033 2.160220 0.000000 3.901735 4.332490 3.604535 5.221065 3.179931 3.821179 3.820943 4.711174 0.000000 3.804502 2.875370 3.756788 4.093721 5.095665 5.479105 3.946323 3.135298 6.335905 0.000000 3.724758 3.049871 3.316208 4.160524 5.004352 5.544354 3.456648 2.245010 5.900054 0.979059 0.000000 3.641977 2.860964 3.682941 4.948150 3.805710 4.202680 1.754666 3.393505 3.262398 4.050495 3.895867 0.000000 2.862103 1.915272 3.084984 4.083754 3.259732 3.628144 2.229330 3.266849 3.564501 3.321792 3.275432 0.970801 0.000000 2.980373 1.938165 3.198290 3.337616 4.227812 4.546892 3.822200 3.322196 5.721327 0.969029 1.520569 3.542468 2.685787 0.000000 3.485948 3.063168 3.508780 4.876554 3.317398 3.761579 2.253623 3.771969 2.328551 4.739445 4.508636 0.982087 1.528548 4.145031 0.000000 3.889622 3.765272 2.841146 4.562317 4.961664 5.743073 3.033690 0.982254 5.104195 2.823789 1.859519 3.985549 3.641334 3.057267 4.321670 0.000000 3.009565 3.128868 1.876601 3.729528 4.055532 4.867163 3.129630 1.542145 4.456325 2.947305 2.120945 3.710785 3.264317 2.879571 3.885045 0.970766 0.000000 5.046971 4.539821 4.292700 6.210036 5.597293 6.292163 0.986900 1.804186 4.388903 4.182651 3.534707 2.739543 3.133408 4.258717 3.167025 2.783200 3.128609 0.000000 5.691448 4.990435 5.037163 6.790484 6.325085 6.954086 1.549154 2.307127 5.257773 4.193256 3.646224 3.161818 3.547568 4.415616 3.778347 3.234013 3.748297 0.965039 0.000000 3.582199 3.824194 3.626433 4.923072 2.759932 3.229058 3.774587 4.879121 0.965103 6.054646 5.759645 2.786296 3.042897 5.354210 1.815988 5.269325 4.604499 4.514764 5.296447 0.000000 2.715793 3.162718 2.953270 3.999891 1.778919 2.306271 4.039020 4.806765 1.546544 5.627429 5.387678 2.958977 2.889880 4.854510 2.126521 5.022902 4.243195 4.788692 5.574802 0.984158 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5988,-.5246,.1148;.779,-.6095,-1.0787;.7216,-.474,1.2361;2.356,-1.7181,.1731;2.4041,.6621,.127;3.0329,.6781,-.6036;-2.4237,1.317,-.2538;-2.4699,-.3998,1.0566;.6525,3.1277,1.1094;-1.463,-2.4091,-1.1295;-1.7664,-2.0766,-.26;-1.0123,1.6143,-1.2531;-.5278,.7741,-1.2934;-.6456,-1.909,-1.2739;-.4065,2.1949,-.7428;-2.0181,-1.2144,1.3682;-1.0805,-.9667,1.4122;-3.1707,1.1081,.3564;-3.9078,.8743,-.2209;.9284,2.9934,.1944;1.4926,2.1873,.214; 0.8890102 0.7006861 0.4995435 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.85D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.143951231501 -783.143951232 1 7.806510164624e+02 -3.181619037701e+03 9.633831025828e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT67S Wed Jun 28 09:28:26 2023 -24.64304 -24.64186 -24.63410 -19.12134 -19.11970 -19.11714 -19.11326 -19.11303 -19.10778 -6.84996 -1.19301 -1.15194 -1.14670 -1.01781 -1.01243 -1.00407 -0.99955 -0.99464 -0.99031 -0.57292 -0.53517 -0.53136 -0.52795 -0.52184 -0.51563 -0.51396 -0.49386 -0.48961 -0.43632 -0.42644 -0.41571 -0.40828 -0.40198 -0.39852 -0.39167 -0.38663 -0.38111 -0.37566 -0.36576 -0.35215 -0.32153 -0.32052 -0.31763 -0.31401 -0.31257 -0.31034 -0.00218 0.02442 0.02867 0.03703 0.06378 0.08108 0.09726 0.10189 0.11590 0.12178 0.13123 0.13869 0.14627 0.15088 0.15975 0.16426 0.17008 0.17820 0.18749 0.19296 0.19573 0.20119 0.20860 0.21796 0.22237 0.22961 0.23744 0.24646 0.24824 0.25413 0.26715 0.27084 0.27412 0.27764 0.27783 0.28612 0.28874 0.29242 0.30101 0.31279 0.31828 0.34265 0.34542 0.35051 0.35638 0.37550 0.38758 0.40722 0.43833 0.46973 0.47919 0.48528 0.48581 0.50215 0.50654 0.52143 0.53989 0.55061 0.55879 0.56314 0.58533 0.59239 0.60860 0.61719 0.62830 0.63577 0.65719 0.66710 0.69118 0.76041 0.94019 0.96065 0.96945 0.97223 0.98582 0.99543 1.00247 1.01780 1.02607 1.04026 1.04936 1.06727 1.07407 1.08256 1.09537 1.09889 1.10794 1.12935 1.13458 1.17449 1.21774 1.24503 1.25558 1.26901 1.27547 1.28343 1.30193 1.33007 1.33163 1.34745 1.35860 1.36080 1.36615 1.38063 1.39194 1.40395 1.41663 1.41885 1.42036 1.43464 1.45426 1.46479 1.47164 1.50448 1.51796 1.54210 1.54857 1.54908 1.56131 1.59631 1.62445 1.64304 1.67946 1.68946 1.72069 1.73561 1.75665 1.77207 1.78960 1.81542 1.98100 2.01376 2.02955 2.03365 2.05538 2.09834 2.17351 2.19199 2.22936 2.26753 2.28438 2.29239 2.33185 2.36844 2.39912 2.43091 2.45154 2.55420 2.59335 2.60628 2.64342 2.70015 2.72411 2.72865 2.73752 2.76936 2.78266 2.80405 3.07765 3.07939 3.08773 3.10746 3.11848 3.12924 3.13586 3.14231 3.15675 3.15880 3.16395 3.17017 3.23492 3.31301 3.32550 3.34017 3.36849 3.37572 3.52125 3.67772 3.69417 3.71062 3.73839 3.75511 3.78821 3.79976 3.81298 3.82887 3.83710 3.85545 3.85991 3.87984 3.90020 3.91276 3.93703 3.94159 3.95057 3.95645 3.97014 4.09754 4.20988 4.23674 4.35273 4.64628 4.66781 4.96822 5.00755 5.02213 5.02616 5.05631 5.06961 5.30111 5.34704 5.38229 5.38974 5.43783 5.45216 5.56283 5.65991 5.67055 5.69592 5.70748 5.72003 6.29958 6.33901 6.38001 6.40389 6.45674 6.48404 6.54761 6.61927 6.65075 14.54552 49.87569 49.89155 49.90185 49.92880 49.94061 49.95375 66.83236 66.84127 66.85679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.981186 -0.494742 -0.476627 -0.453633 -0.775885 0.317986 0.418138 0.430513 0.308425 -0.733731 0.376979 -0.738653 0.316074 0.320272 0.403722 -0.776632 0.329219 -0.750673 0.314876 -0.714807 0.397993 -1.00000 1.2003 5.5372 -0.3619 5.6773 -75.6611 -94.0395 -74.2438 -1.9547 -1.1398 3.0552 5.6537 -12.7247 7.0710 -1.9547 -1.1398 3.0552 -7.9288 18.4876 4.0416 16.5251 24.8141 -37.2626 25.4421 15.1975 31.8960 6.8671 -1203.3429 -1283.2873 -389.2571 10.9030 28.2864 -91.9519 18.9419 1.7941 24.0438 -524.0491 -327.2439 -257.3073 -28.8750 -13.8926 -19.4301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF55 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1439512 RMSD=9.768e-09 Dipole=0.4491134,-1.2695911,1.7820042 Quadrupole=2.5626206,0.497078,-3.0596986,3.3228348,-2.8697832,6.9302505 PG=C01 [X(B1F3H11O6)] 0 -1.6496855724 -0.2150990489 -0.0114499731 0 -0.7155621268 -0.8473945337 -0.9231404695 0 -1.0542559128 0.9970610182 0.441890626 0 -2.8074037685 0.0913839013 -0.7643581943 0 -1.9160902227 -1.0348277813 1.1348524066 0 -2.3366701099 -1.8676980987 0.8919738525 0 2.7619849704 0.1331768361 0.3395633765 0 1.8850038464 1.9894143866 -0.3326251957 0 0.4333345198 -0.7014060243 3.2516876186 0 0.6145137416 0.7442977583 -2.9144134647 0 0.8508215123 1.4138490218 -2.2403099971 0 1.7971669097 -1.3323300325 0.3559774583 0 1.0413593872 -1.1649485791 -0.229849174 0 0.1001331551 0.1015749089 -2.4032019883 0 1.3793354971 -1.4006040507 1.2421215258 0 1.1013494183 2.4437633468 -0.7124613841 0 0.34439121 2.0238019753 -0.2731051842 0 3.2370877663 0.9981726068 0.3340050866 0 3.9209212969 0.904142832 -0.3404053547 0 0.3076912706 -1.4871992455 2.7056418149 0 -0.5180995235 -1.3156724435 2.1984787522 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-.2151,-.0115;-.7156,-.8474,-.9231;-1.0543,.9971,.4419;-2.8074,.0914,-.7644;-1.9161,-1.0348,1.1349;-2.3367,-1.8677,.892;2.762,.1332,.3396;1.885,1.9894,-.3326;.4333,-.7014,3.2517;.6145,.7443,-2.9144;.8508,1.4138,-2.2403;1.7972,-1.3323,.356;1.0414,-1.1649,-.2298;.1001,.1016,-2.4032;1.3793,-1.4006,1.2421;1.1013,2.4438,-.7125;.3444,2.0238,-.2731;3.2371,.9982,.334;3.9209,.9041,-.3404;.3077,-1.4872,2.7056;-.5181,-1.3157,2.1985; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.4519981608 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0200371940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.450367 0.000000 1.424565 2.319491 0.000000 1.414607 2.298329 2.312750 0.000000 1.434202 2.389923 2.313337 2.381133 0.000000 2.004796 2.638873 3.170805 2.608262 0.964132 0.000000 4.439295 3.827437 3.914136 5.677894 4.886830 5.504992 0.000000 4.178165 3.893474 3.197481 5.080118 5.074234 5.848033 2.160220 0.000000 3.901735 4.332490 3.604535 5.221065 3.179931 3.821179 3.820943 4.711174 0.000000 3.804502 2.875370 3.756788 4.093721 5.095665 5.479105 3.946323 3.135298 6.335905 0.000000 3.724758 3.049871 3.316208 4.160524 5.004352 5.544354 3.456648 2.245010 5.900054 0.979059 0.000000 3.641977 2.860964 3.682941 4.948150 3.805710 4.202680 1.754666 3.393505 3.262398 4.050495 3.895867 0.000000 2.862103 1.915272 3.084984 4.083754 3.259732 3.628144 2.229330 3.266849 3.564501 3.321792 3.275432 0.970801 0.000000 2.980373 1.938165 3.198290 3.337616 4.227812 4.546892 3.822200 3.322196 5.721327 0.969029 1.520569 3.542468 2.685787 0.000000 3.485948 3.063168 3.508780 4.876554 3.317398 3.761579 2.253623 3.771969 2.328551 4.739445 4.508636 0.982087 1.528548 4.145031 0.000000 3.889622 3.765272 2.841146 4.562317 4.961664 5.743073 3.033690 0.982254 5.104195 2.823789 1.859519 3.985549 3.641334 3.057267 4.321670 0.000000 3.009565 3.128868 1.876601 3.729528 4.055532 4.867163 3.129630 1.542145 4.456325 2.947305 2.120945 3.710785 3.264317 2.879571 3.885045 0.970766 0.000000 5.046971 4.539821 4.292700 6.210036 5.597293 6.292163 0.986900 1.804186 4.388903 4.182651 3.534707 2.739543 3.133408 4.258717 3.167025 2.783200 3.128609 0.000000 5.691448 4.990435 5.037163 6.790484 6.325085 6.954086 1.549154 2.307127 5.257773 4.193256 3.646224 3.161818 3.547568 4.415616 3.778347 3.234013 3.748297 0.965039 0.000000 3.582199 3.824194 3.626433 4.923072 2.759932 3.229058 3.774587 4.879121 0.965103 6.054646 5.759645 2.786296 3.042897 5.354210 1.815988 5.269325 4.604499 4.514764 5.296447 0.000000 2.715793 3.162718 2.953270 3.999891 1.778919 2.306271 4.039020 4.806765 1.546544 5.627429 5.387678 2.958977 2.889880 4.854510 2.126521 5.022902 4.243195 4.788692 5.574802 0.984158 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5988,-.5246,.1148;.779,-.6095,-1.0787;.7216,-.474,1.2361;2.356,-1.7181,.1731;2.4041,.6621,.127;3.0329,.6781,-.6036;-2.4237,1.317,-.2538;-2.4699,-.3998,1.0566;.6525,3.1277,1.1094;-1.463,-2.4091,-1.1295;-1.7664,-2.0766,-.26;-1.0123,1.6143,-1.2531;-.5278,.7741,-1.2934;-.6456,-1.909,-1.2739;-.4065,2.1949,-.7428;-2.0181,-1.2144,1.3682;-1.0805,-.9667,1.4122;-3.1707,1.1081,.3564;-3.9078,.8743,-.2209;.9284,2.9934,.1944;1.4926,2.1873,.214; 0.8890102 0.7006861 0.4995435 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.85D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.143951231500 -783.143951232 1 7.806510164624e+02 -3.181619037701e+03 9.633831025828e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1069.200S Wed Jun 28 09:30:58 2023 -24.64304 -24.64186 -24.63410 -19.12134 -19.11970 -19.11714 -19.11326 -19.11303 -19.10778 -6.84996 -1.19301 -1.15194 -1.14670 -1.01781 -1.01243 -1.00407 -0.99955 -0.99464 -0.99031 -0.57292 -0.53517 -0.53136 -0.52795 -0.52184 -0.51563 -0.51396 -0.49386 -0.48961 -0.43632 -0.42644 -0.41571 -0.40828 -0.40198 -0.39852 -0.39167 -0.38663 -0.38111 -0.37566 -0.36576 -0.35215 -0.32153 -0.32052 -0.31763 -0.31401 -0.31257 -0.31034 -0.00218 0.02442 0.02867 0.03703 0.06378 0.08108 0.09726 0.10189 0.11590 0.12178 0.13123 0.13869 0.14627 0.15088 0.15975 0.16426 0.17008 0.17820 0.18749 0.19296 0.19573 0.20119 0.20860 0.21796 0.22237 0.22961 0.23744 0.24646 0.24824 0.25413 0.26715 0.27084 0.27412 0.27764 0.27783 0.28612 0.28874 0.29242 0.30101 0.31279 0.31828 0.34265 0.34542 0.35051 0.35638 0.37550 0.38758 0.40722 0.43833 0.46973 0.47919 0.48528 0.48581 0.50215 0.50654 0.52143 0.53989 0.55061 0.55879 0.56314 0.58533 0.59239 0.60860 0.61719 0.62830 0.63577 0.65719 0.66710 0.69118 0.76041 0.94019 0.96065 0.96945 0.97223 0.98582 0.99543 1.00247 1.01780 1.02607 1.04026 1.04936 1.06727 1.07407 1.08256 1.09537 1.09889 1.10794 1.12935 1.13458 1.17449 1.21774 1.24503 1.25558 1.26901 1.27547 1.28343 1.30193 1.33007 1.33163 1.34745 1.35860 1.36080 1.36615 1.38063 1.39194 1.40395 1.41663 1.41885 1.42036 1.43464 1.45426 1.46479 1.47164 1.50448 1.51796 1.54210 1.54857 1.54908 1.56131 1.59631 1.62445 1.64304 1.67946 1.68946 1.72069 1.73561 1.75665 1.77207 1.78960 1.81542 1.98100 2.01376 2.02955 2.03365 2.05538 2.09834 2.17351 2.19199 2.22936 2.26753 2.28438 2.29239 2.33185 2.36844 2.39912 2.43091 2.45154 2.55420 2.59335 2.60628 2.64342 2.70015 2.72411 2.72865 2.73752 2.76936 2.78266 2.80405 3.07765 3.07939 3.08773 3.10746 3.11848 3.12924 3.13586 3.14231 3.15675 3.15880 3.16395 3.17017 3.23492 3.31301 3.32550 3.34017 3.36849 3.37572 3.52125 3.67772 3.69417 3.71062 3.73839 3.75511 3.78821 3.79976 3.81298 3.82887 3.83710 3.85545 3.85991 3.87984 3.90020 3.91276 3.93703 3.94159 3.95057 3.95645 3.97014 4.09754 4.20988 4.23674 4.35273 4.64628 4.66781 4.96822 5.00755 5.02213 5.02616 5.05631 5.06961 5.30111 5.34704 5.38229 5.38974 5.43783 5.45216 5.56283 5.65991 5.67055 5.69592 5.70748 5.72003 6.29958 6.33901 6.38001 6.40389 6.45674 6.48404 6.54761 6.61927 6.65075 14.54552 49.87569 49.89155 49.90185 49.92880 49.94061 49.95375 66.83236 66.84127 66.85679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.981186 -0.494742 -0.476627 -0.453633 -0.775885 0.317986 0.418138 0.430513 0.308425 -0.733731 0.376979 -0.738653 0.316074 0.320272 0.403722 -0.776632 0.329219 -0.750673 0.314876 -0.714807 0.397993 -1.00000 1.2003 5.5372 -0.3619 5.6773 -75.6611 -94.0395 -74.2438 -1.9547 -1.1398 3.0552 5.6537 -12.7247 7.0710 -1.9547 -1.1398 3.0552 -7.9288 18.4876 4.0416 16.5251 24.8141 -37.2626 25.4421 15.1975 31.8960 6.8671 -1203.3429 -1283.2873 -389.2571 10.9030 28.2864 -91.9519 18.9419 1.7941 24.0438 -524.0491 -327.2439 -257.3073 -28.8750 -13.8926 -19.4301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF55 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1439512 RMSD=9.768e-09 Dipole=0.4491134,-1.2695911,1.7820042 Quadrupole=2.5626206,0.497078,-3.0596986,3.3228348,-2.8697832,6.9302505 PG=C01 [X(B1F3H11O6)] 0 -1.6496855724 -0.2150990489 -0.0114499731 0 -0.7155621268 -0.8473945337 -0.9231404695 0 -1.0542559128 0.9970610182 0.441890626 0 -2.8074037685 0.0913839013 -0.7643581943 0 -1.9160902227 -1.0348277813 1.1348524066 0 -2.3366701099 -1.8676980987 0.8919738525 0 2.7619849704 0.1331768361 0.3395633765 0 1.8850038464 1.9894143866 -0.3326251957 0 0.4333345198 -0.7014060243 3.2516876186 0 0.6145137416 0.7442977583 -2.9144134647 0 0.8508215123 1.4138490218 -2.2403099971 0 1.7971669097 -1.3323300325 0.3559774583 0 1.0413593872 -1.1649485791 -0.229849174 0 0.1001331551 0.1015749089 -2.4032019883 0 1.3793354971 -1.4006040507 1.2421215258 0 1.1013494183 2.4437633468 -0.7124613841 0 0.34439121 2.0238019753 -0.2731051842 0 3.2370877663 0.9981726068 0.3340050866 0 3.9209212969 0.904142832 -0.3404053547 0 0.3076912706 -1.4871992455 2.7056418149 0 -0.5180995235 -1.3156724435 2.1984787522 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-.2151,-.0115;-.7156,-.8474,-.9231;-1.0543,.9971,.4419;-2.8074,.0914,-.7644;-1.9161,-1.0348,1.1349;-2.3367,-1.8677,.892;2.762,.1332,.3396;1.885,1.9894,-.3326;.4333,-.7014,3.2517;.6145,.7443,-2.9144;.8508,1.4138,-2.2403;1.7972,-1.3323,.356;1.0414,-1.1649,-.2298;.1001,.1016,-2.4032;1.3793,-1.4006,1.2421;1.1013,2.4438,-.7125;.3444,2.0238,-.2731;3.2371,.9982,.334;3.9209,.9041,-.3404;.3077,-1.4872,2.7056;-.5181,-1.3157,2.1985; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 654.4519981608 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0200371940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.450367 0.000000 1.424565 2.319491 0.000000 1.414607 2.298329 2.312750 0.000000 1.434202 2.389923 2.313337 2.381133 0.000000 2.004796 2.638873 3.170805 2.608262 0.964132 0.000000 4.439295 3.827437 3.914136 5.677894 4.886830 5.504992 0.000000 4.178165 3.893474 3.197481 5.080118 5.074234 5.848033 2.160220 0.000000 3.901735 4.332490 3.604535 5.221065 3.179931 3.821179 3.820943 4.711174 0.000000 3.804502 2.875370 3.756788 4.093721 5.095665 5.479105 3.946323 3.135298 6.335905 0.000000 3.724758 3.049871 3.316208 4.160524 5.004352 5.544354 3.456648 2.245010 5.900054 0.979059 0.000000 3.641977 2.860964 3.682941 4.948150 3.805710 4.202680 1.754666 3.393505 3.262398 4.050495 3.895867 0.000000 2.862103 1.915272 3.084984 4.083754 3.259732 3.628144 2.229330 3.266849 3.564501 3.321792 3.275432 0.970801 0.000000 2.980373 1.938165 3.198290 3.337616 4.227812 4.546892 3.822200 3.322196 5.721327 0.969029 1.520569 3.542468 2.685787 0.000000 3.485948 3.063168 3.508780 4.876554 3.317398 3.761579 2.253623 3.771969 2.328551 4.739445 4.508636 0.982087 1.528548 4.145031 0.000000 3.889622 3.765272 2.841146 4.562317 4.961664 5.743073 3.033690 0.982254 5.104195 2.823789 1.859519 3.985549 3.641334 3.057267 4.321670 0.000000 3.009565 3.128868 1.876601 3.729528 4.055532 4.867163 3.129630 1.542145 4.456325 2.947305 2.120945 3.710785 3.264317 2.879571 3.885045 0.970766 0.000000 5.046971 4.539821 4.292700 6.210036 5.597293 6.292163 0.986900 1.804186 4.388903 4.182651 3.534707 2.739543 3.133408 4.258717 3.167025 2.783200 3.128609 0.000000 5.691448 4.990435 5.037163 6.790484 6.325085 6.954086 1.549154 2.307127 5.257773 4.193256 3.646224 3.161818 3.547568 4.415616 3.778347 3.234013 3.748297 0.965039 0.000000 3.582199 3.824194 3.626433 4.923072 2.759932 3.229058 3.774587 4.879121 0.965103 6.054646 5.759645 2.786296 3.042897 5.354210 1.815988 5.269325 4.604499 4.514764 5.296447 0.000000 2.715793 3.162718 2.953270 3.999891 1.778919 2.306271 4.039020 4.806765 1.546544 5.627429 5.387678 2.958977 2.889880 4.854510 2.126521 5.022902 4.243195 4.788692 5.574802 0.984158 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5988,-.5246,.1148;.779,-.6095,-1.0787;.7216,-.474,1.2361;2.356,-1.7181,.1731;2.4041,.6621,.127;3.0329,.6781,-.6036;-2.4237,1.317,-.2538;-2.4699,-.3998,1.0566;.6525,3.1277,1.1094;-1.463,-2.4091,-1.1295;-1.7664,-2.0766,-.26;-1.0123,1.6143,-1.2531;-.5278,.7741,-1.2934;-.6456,-1.909,-1.2739;-.4065,2.1949,-.7428;-2.0181,-1.2144,1.3682;-1.0805,-.9667,1.4122;-3.1707,1.1081,.3564;-3.9078,.8743,-.2209;.9284,2.9934,.1944;1.4926,2.1873,.214; 0.8890102 0.7006861 0.4995435 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 6.55D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148224846782 -783.180866120922 -0.032641274141 -783.181027537968 -0.000161417046 -783.181178717908 -0.000151179940 -783.181187150616 -0.000008432708 -783.181188035357 -0.000000884741 -783.181188051755 -0.000000016398 -783.181188060483 -0.000000008728 -783.181188060523 -0.000000000040 -783.181188061 9 7.805365160489e+02 -3.181924156960e+03 9.637654854264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1224.100S Wed Jun 28 09:33:32 2023 -24.64112 -24.63995 -24.63227 -19.12100 -19.11943 -19.11684 -19.11295 -19.11112 -19.10773 -6.83985 -1.18932 -1.14907 -1.14371 -1.01656 -1.01099 -1.00263 -0.99772 -0.99279 -0.98898 -0.56952 -0.53294 -0.52990 -0.52663 -0.52029 -0.51403 -0.51173 -0.49110 -0.48673 -0.43537 -0.42563 -0.41475 -0.40739 -0.40156 -0.39831 -0.39147 -0.38609 -0.38053 -0.37535 -0.36492 -0.35110 -0.32157 -0.32063 -0.31771 -0.31357 -0.31277 -0.31065 -0.00287 0.02373 0.02806 0.03631 0.06238 0.07867 0.09467 0.09862 0.11367 0.11903 0.12911 0.13497 0.14443 0.14833 0.15639 0.16154 0.16772 0.16942 0.18265 0.19056 0.19091 0.19597 0.20448 0.21268 0.21763 0.22213 0.23340 0.23831 0.24294 0.24823 0.25214 0.25956 0.26472 0.26978 0.27142 0.27609 0.28178 0.28435 0.29333 0.30438 0.30936 0.32270 0.33411 0.34018 0.34680 0.36283 0.37345 0.39799 0.39989 0.40797 0.42613 0.44859 0.45758 0.46232 0.47723 0.48662 0.50470 0.50966 0.52267 0.53240 0.53563 0.55192 0.55521 0.55663 0.56019 0.57807 0.58974 0.59647 0.60242 0.61289 0.62054 0.63735 0.65664 0.66171 0.67198 0.68664 0.69718 0.69991 0.71906 0.73111 0.73704 0.75583 0.77915 0.78596 0.79526 0.81688 0.82271 0.83720 0.84060 0.85744 0.86950 0.88081 0.89960 0.91503 0.92224 0.92817 0.94253 0.95457 0.96737 0.97479 0.98822 0.99152 1.00238 1.00666 1.01771 1.02348 1.03027 1.03710 1.04362 1.05249 1.06154 1.07403 1.08282 1.08727 1.08980 1.10173 1.11590 1.12151 1.13447 1.14639 1.15320 1.17527 1.18728 1.20057 1.20423 1.21218 1.22616 1.22790 1.23730 1.24676 1.27104 1.28104 1.28458 1.29439 1.30602 1.31252 1.32715 1.33616 1.34691 1.35118 1.36584 1.37633 1.38981 1.39880 1.40914 1.41505 1.42065 1.44593 1.45279 1.46083 1.47410 1.48852 1.49424 1.51262 1.52718 1.53000 1.57453 1.58452 1.59017 1.60083 1.61537 1.62635 1.63643 1.65542 1.66532 1.67206 1.70964 1.71145 1.72730 1.74538 1.75399 1.77114 1.81734 1.83970 1.87689 1.88761 1.90452 1.92993 1.98414 1.99633 2.00150 2.05261 2.09447 2.16643 2.18701 2.20333 2.21581 2.23004 2.24804 2.26258 2.29193 2.30281 2.32964 2.36196 2.50771 2.56297 2.60452 2.66064 2.68840 2.70751 2.72425 2.73793 2.74557 2.76880 2.77467 2.81047 2.82931 2.83375 2.86720 2.88171 2.91104 2.98318 3.03946 3.12150 3.14224 3.14588 3.15885 3.19758 3.21345 3.24536 3.25555 3.27107 3.30001 3.30595 3.31920 3.32742 3.36351 3.38515 3.39900 3.40928 3.42400 3.46138 3.46792 3.47425 3.49351 3.50121 3.51189 3.54384 3.55287 3.56897 3.58447 3.60574 3.63284 3.75447 3.80239 3.81791 3.88280 3.91333 3.95877 3.97726 4.04026 4.05203 4.06715 4.08331 4.10075 4.12582 4.15646 4.16407 4.18671 4.20298 4.24385 4.25866 4.30521 4.32028 4.33329 4.36589 4.37187 4.63545 4.64232 4.65625 4.66791 4.67678 4.68072 4.69706 4.72098 4.73572 4.73747 4.76413 4.78241 4.78680 4.80668 4.82220 4.86530 4.87138 4.87776 4.89305 4.90336 4.91608 4.92609 4.96012 5.00460 5.01581 5.01947 5.02696 5.03017 5.04269 5.05720 5.05992 5.06281 5.07902 5.09727 5.14402 5.15906 5.17548 5.19514 5.21672 5.23133 5.25459 5.25906 5.28483 5.29329 5.30654 5.32901 5.33570 5.34900 5.35408 5.36832 5.38557 5.39391 5.40269 5.42062 5.44493 5.45213 5.46651 5.47603 5.50225 5.52093 5.57277 5.58608 5.59650 5.60297 5.60769 5.61962 5.63871 5.65753 5.67236 5.69667 5.71636 5.79320 5.80544 5.81937 5.83096 5.86466 5.89319 5.93603 5.98250 6.13026 6.39298 6.46518 6.48254 6.49968 6.57855 6.58387 6.65581 6.65807 6.66222 6.66421 6.68624 6.71216 6.72911 6.74053 6.80353 6.85982 6.87314 6.92938 6.93881 6.95377 6.97939 6.99131 7.01064 7.01143 7.05617 7.06566 7.08614 7.10112 7.10567 7.12438 7.12821 7.14981 7.22085 7.32288 7.36505 7.38450 7.44217 7.44742 7.65828 8.04524 8.07647 14.34352 14.35012 14.36982 14.37214 14.37552 14.38799 14.39227 14.39503 14.41119 14.41286 14.42213 14.44811 14.45353 14.46329 14.46943 14.47703 14.49544 14.54516 14.64369 14.66430 14.67522 14.67930 14.68514 14.71224 14.98550 15.06777 15.07497 15.09155 15.09524 15.11114 16.01495 19.34467 19.35267 19.36575 19.37681 19.38591 19.40465 19.40868 19.43476 19.46436 19.51337 19.53654 19.57695 19.59723 19.62517 19.63959 50.01881 50.02458 50.02667 50.05357 50.06551 50.17736 66.98626 67.06399 67.07719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.260865 -0.448044 -0.533813 -0.525121 -0.970838 0.287829 0.508855 0.455346 0.282153 -0.803644 0.418270 -0.828422 0.355988 0.346346 0.451378 -0.827208 0.367931 -0.815438 0.293491 -0.785771 0.509847 -1.00000 0.9858 5.4492 -0.3953 5.5518 -74.9931 -92.4590 -73.4138 -1.6235 -1.3288 2.9643 5.2955 -12.1703 6.8748 -1.6235 -1.3288 2.9643 -9.9777 18.6062 3.6836 14.6719 23.5714 -35.9898 24.0516 14.4039 30.3610 6.3812 -1197.4913 -1262.0833 -385.8424 12.3860 24.3557 -85.6525 18.5685 1.7225 23.4521 -517.5220 -322.8409 -253.0878 -27.9699 -14.0199 -18.1887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF55water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1811881 RMSD=6.049e-09 Dipole=0.514226,-1.2337514,1.7275099 Quadrupole=2.1923846,0.6628544,-2.855239,3.3159535,-2.7549336,6.6147434 PG=C01 [X(B1F3H11O6)] 0 -1.6496855724 -0.2150990489 -0.0114499731 0 -0.7155621268 -0.8473945337 -0.9231404695 0 -1.0542559128 0.9970610182 0.441890626 0 -2.8074037685 0.0913839013 -0.7643581943 0 -1.9160902227 -1.0348277813 1.1348524066 0 -2.3366701099 -1.8676980987 0.8919738525 0 2.7619849704 0.1331768361 0.3395633765 0 1.8850038464 1.9894143866 -0.3326251957 0 0.4333345198 -0.7014060243 3.2516876186 0 0.6145137416 0.7442977583 -2.9144134647 0 0.8508215123 1.4138490218 -2.2403099971 0 1.7971669097 -1.3323300325 0.3559774583 0 1.0413593872 -1.1649485791 -0.229849174 0 0.1001331551 0.1015749089 -2.4032019883 0 1.3793354971 -1.4006040507 1.2421215258 0 1.1013494183 2.4437633468 -0.7124613841 0 0.34439121 2.0238019753 -0.2731051842 0 3.2370877663 0.9981726068 0.3340050866 0 3.9209212969 0.904142832 -0.3404053547 0 0.3076912706 -1.4871992455 2.7056418149 0 -0.5180995235 -1.3156724435 2.1984787522