Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization acidity/ CONF19 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:-2.0103,.0326,-.2669;-1.3008,-.144,-1.477;-1.7656,1.3604,.1922;-3.388,-.0532,-.5455;-1.5573,-.962,.6548;-1.9734,-.8736,1.5166;1.1463,.5477,1.9187;.2058,1.7286,.3846;1.5042,-1.5051,1.5517;1.6581,-.5787,-1.3071;.7236,-.5181,-1.5394;3.5689,1.3343,-2.1803;3.3643,2.064,-1.5903;1.6913,-1.1994,-.5429;2.935,.6476,-1.9214;1.1599,1.6466,.5121;1.4219,.9772,-.1434;1.1186,-.1482,2.6105;.1782,-.3006,2.748;1.6619,-2.2033,.8776;.8034,-2.6264,.7758; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141464/Gau-21318.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141464/" 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/ CONF19 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 R21 1 1 1 1 2 3 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 11 8 6 16 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4139 1.426 1.4082 1.4297 2.0596 2.0147 0.9611 1.785 0.9816 0.9661 1.7637 0.9833 0.9649 0.9851 1.8739 0.9605 0.9697 1.7397 0.9728 0.9625 0.9625 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 1 3 11 11 14 2 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 3 5 8 10 10 10 11 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 11 8 6 16 14 15 15 10 15 8 17 17 9 19 19 14 21 21 107.8006 108.2966 107.8105 106.7594 112.6971 113.2768 122.8083 111.6432 112.1416 164.4683 105.0039 122.6804 130.0719 162.9636 103.5775 98.5549 96.2857 103.6107 96.6733 103.9142 100.2297 98.79 103.9747 100.507 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 A25 A26 A27 A28 A29 A30 A31 A32 16 18 10 10 16 18 10 10 7 9 14 15 7 9 14 15 18 20 20 12 18 20 20 12 1 1 1 16 1 1 1 16 -1 -1 -1 -1 -2 -2 -2 -2 175.3941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.845 176.0995 175.0853 174.0656 177.012 182.8314 179.9742 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 2 4 5 2 3 4 1 1 11 14 11 11 15 15 8 8 17 17 3 3 7 7 19 19 14 15 1 1 1 1 1 1 1 1 1 2 3 10 10 10 10 10 10 16 16 16 16 8 8 18 18 18 18 10 10 2 2 2 3 3 3 5 5 5 11 8 12 12 20 20 20 20 18 18 18 18 16 16 20 20 20 20 11 11 11 11 11 8 8 8 6 6 6 10 16 13 13 9 21 9 21 9 19 9 19 7 17 14 21 14 21 2 2 78.7986 -166.0417 -43.1266 -55.6605 -171.8306 63.1886 177.4222 58.5788 -62.7654 -20.8007 -26.6875 75.9221 -81.9684 -86.1819 19.4882 73.5409 179.2109 101.4406 0.3772 -2.9227 -103.9861 -44.7525 53.8942 -2.6099 -104.5707 102.3486 0.3878 64.1285 -100.3983 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|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 448 296 640.6559612128 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= 2.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 63 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00126 0.00154 0.00245 0.00332 0.00415 0.00650 0.00866 0.00906 0.01076 0.01219 0.01358 0.01516 0.01579 0.02367 0.02553 0.02997 0.03472 0.03716 0.03973 0.04410 0.04948 0.05030 0.05655 0.06903 0.06983 0.07751 0.08237 0.09495 0.10645 0.10693 0.11427 0.13029 0.13391 0.15980 0.16367 0.17154 0.19951 0.21673 0.25858 0.28244 0.32086 0.36433 0.39183 0.42684 0.46589 0.50091 0.51596 0.52330 0.53585 0.53671 0.54186 0.55154 0.56018 0.57255 0.57623 0.64625 -5.63550466e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D25 D26 D27 D28 D29 2.70161 2.71986 2.67900 2.71650 3.48772 3.57067 1.82231 3.61497 1.84716 1.83640 3.34870 1.86475 1.83651 1.85795 3.41696 1.82269 1.84772 3.39231 1.84422 1.85538 1.82373 1.87342 1.89645 1.89194 1.86929 1.96176 1.96787 2.24675 2.10451 1.94118 2.87418 1.83890 2.17421 2.24059 3.03727 1.82046 1.56798 1.59697 1.80026 1.70064 1.79722 1.80200 1.63743 1.83721 1.91530 2.87495 3.05356 3.03831 3.13882 3.00379 2.95649 3.24413 3.14378 0.91538 2.93133 -1.20766 -0.89320 -2.92710 1.18551 -2.94356 1.27178 -0.84325 -0.21116 -0.14294 1.30691 -1.53607 -0.91428 0.94965 1.88087 -2.53838 2.16766 0.36051 0.36426 -1.44290 -0.76770 0.82931 -0.70876 -2.63259 1.11175 -0.81208 1.42101 -1.48013 0.00003 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00008 -0.00006 -0.00005 0.00038 -0.00031 -0.00000 -0.00005 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00002 0.00034 -0.00001 -0.00003 0.00018 -0.00000 0.00001 0.00000 -0.00008 0.00005 0.00001 -0.00001 0.00000 0.00003 0.00024 0.00006 0.00004 0.00024 -0.00004 -0.00048 0.00044 -0.00035 0.00001 -0.00021 0.00034 -0.00003 -0.00027 0.00001 -0.00010 0.00029 -0.00004 -0.00072 0.00009 -0.00002 -0.00008 -0.00016 -0.00001 0.00043 0.00006 -0.00002 -0.00036 -0.00039 -0.00033 0.00006 0.00005 0.00003 -0.00008 0.00000 0.00000 0.00433 -0.00060 -0.00080 -0.00036 -0.00036 -0.00040 -0.00089 -0.00093 -0.00027 -0.00015 -0.00023 -0.00011 0.00041 0.00072 0.00018 0.00083 0.00012 0.00078 -0.00425 -0.00405 0.00006 0.00005 -0.00006 0.00000 -0.00017 0.00015 0.00000 0.00002 0.00000 -0.00001 0.00009 -0.00001 0.00001 0.00001 -0.00009 0.00001 0.00001 -0.00016 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00004 0.00002 -0.00007 -0.00002 0.00004 0.00002 0.00004 0.00005 -0.00006 0.00020 -0.00002 -0.00009 -0.00011 -0.00002 0.00009 0.00000 0.00004 -0.00014 -0.00002 0.00006 0.00015 -0.00002 0.00012 -0.00013 0.00001 -0.00007 0.00002 -0.00002 0.00001 0.00005 0.00008 0.00005 0.00003 -0.00001 0.00002 0.00007 0.00004 0.00014 0.00019 0.00060 0.00051 0.00014 0.00007 0.00032 0.00026 0.00008 0.00002 0.00009 0.00003 -0.00012 -0.00025 0.00003 0.00003 0.00005 0.00006 -0.00012 -0.00023 0.00005 0.00012 -0.00012 -0.00005 0.00020 -0.00016 0.00000 -0.00003 0.00001 -0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00026 0.00000 -0.00002 0.00002 0.00001 0.00004 0.00001 -0.00010 0.00006 -0.00000 0.00002 -0.00004 0.00005 0.00018 0.00005 0.00008 0.00026 -0.00000 -0.00043 0.00039 -0.00014 -0.00001 -0.00030 0.00023 -0.00005 -0.00018 0.00001 -0.00006 0.00014 -0.00007 -0.00067 0.00024 -0.00004 0.00004 -0.00028 -0.00000 0.00035 0.00008 -0.00004 -0.00035 -0.00034 -0.00025 0.00011 0.00008 0.00002 -0.00006 0.00008 0.00004 0.00447 -0.00041 -0.00020 0.00014 -0.00023 -0.00033 -0.00056 -0.00067 -0.00020 -0.00013 -0.00014 -0.00008 0.00030 0.00046 0.00021 0.00087 0.00018 0.00084 -0.00437 -0.00428 2.70166 2.71998 2.67888 2.71645 3.48792 3.57051 1.82231 3.61495 1.84717 1.83640 3.34874 1.86473 1.83650 1.85794 3.41722 1.82269 1.84770 3.39233 1.84423 1.85541 1.82374 1.87332 1.89650 1.89194 1.86931 1.96173 1.96792 2.24693 2.10456 1.94126 2.87444 1.83890 2.17379 2.24098 3.03713 1.82046 1.56768 1.59720 1.80022 1.70045 1.79723 1.80194 1.63757 1.83715 1.91463 2.87519 3.05352 3.03835 3.13853 3.00379 2.95684 3.24421 3.14374 0.91503 2.93098 -1.20791 -0.89310 -2.92702 1.18553 -2.94362 1.27186 -0.84321 -0.20669 -0.14335 1.30671 -1.53592 -0.91450 0.94932 1.88031 -2.53905 2.16747 0.36038 0.36411 -1.44297 -0.76741 0.82977 -0.70855 -2.63173 1.11193 -0.81124 1.41664 -1.48441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001708 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.817760e-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 R21 1 1 1 1 2 3 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 11 8 6 16 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4296 1.4393 1.4177 1.4375 1.8456 1.8895 0.9643 1.913 0.9775 0.9718 1.7721 0.9868 0.9718 0.9832 1.8082 0.9645 0.9778 1.7951 0.9759 0.9818 0.9651 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 1 3 11 11 14 2 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 3 5 8 10 10 10 11 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 11 8 6 16 14 15 15 10 15 8 17 17 9 19 19 14 21 21 107.3388 108.6585 108.4003 107.1025 112.4007 112.7506 128.7295 120.5798 111.2214 164.6784 105.361 124.5733 128.3762 174.023 104.3047 89.8388 91.4994 103.1475 97.4392 102.9733 103.2472 93.8177 105.2646 109.7386 -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|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 16 18 10 10 16 18 10 7 9 14 15 7 9 14 18 20 20 12 18 20 20 1 1 1 16 1 1 1 -1 -1 -1 -1 -2 -2 -2 164.7223 -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 = 0.0 174.9558 174.0823 179.8409 172.1046 169.3941 185.8748 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 2 4 5 2 3 4 1 1 11 14 11 11 15 15 8 8 17 17 3 3 7 7 19 19 14 1 1 1 1 1 1 1 1 1 2 3 10 10 10 10 10 10 16 16 16 16 8 8 18 18 18 18 10 2 2 2 3 3 3 5 5 5 11 8 12 12 20 20 20 20 18 18 18 18 16 16 20 20 20 20 11 11 11 11 8 8 8 6 6 6 10 16 13 13 9 21 9 21 9 19 9 19 7 17 14 21 14 21 2 52.4473 167.9526 -69.1936 -51.1768 -167.7106 67.9246 -168.6534 72.8679 -48.3147 -12.0985 -8.19 74.8805 -88.0102 -52.3842 54.411 107.7662 -145.4386 124.198 20.6558 20.8704 -82.6718 -43.9863 47.5159 -40.6089 -150.8364 63.6987 -46.5288 81.4177 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0200342124 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:-2.0103,.0327,-.2669;-1.3008,-.144,-1.477;-1.7656,1.3604,.1922;-3.388,-.0532,-.5456;-1.5573,-.962,.6548;-1.9734,-.8736,1.5166;1.1463,.5477,1.9187;.2058,1.7286,.3846;1.5042,-1.5051,1.5517;1.6581,-.5787,-1.3071;.7236,-.5181,-1.5394;3.5689,1.3343,-2.1803;3.3643,2.064,-1.5903;1.6913,-1.1994,-.5429;2.935,.6476,-1.9214;1.1599,1.6466,.5121;1.4219,.9772,-.1434;1.1186,-.1482,2.6105;.1782,-.3006,2.748;1.6619,-2.2033,.8776;.8034,-2.6264,.7758; 0.000000 1.413916 0.000000 1.426022 2.294660 0.000000 1.408205 2.287431 2.274792 0.000000 1.429703 2.297787 2.377175 2.370297 0.000000 2.000848 3.153835 2.605353 2.631888 0.961051 0.000000 3.873807 4.242398 3.481459 5.195548 3.344582 3.451666 0.000000 2.865612 3.040042 2.014681 4.117669 3.228127 3.577898 2.152353 0.000000 4.245435 4.346736 4.555310 5.517265 3.236072 3.534594 2.115825 3.674872 0.000000 3.861799 2.995526 4.210678 5.130276 3.786200 4.609586 3.454949 3.208496 3.009161 0.000000 3.065419 2.059592 3.566921 4.255453 3.195938 4.091326 3.643219 3.002856 3.337450 0.964905 0.000000 6.040135 5.137485 5.838322 7.279827 6.291982 7.018445 4.825941 4.247868 5.123825 2.841294 3.455147 0.000000 5.896173 5.162516 5.476153 7.153184 6.198381 6.839089 4.419479 3.740157 5.105986 3.158351 3.693726 0.960472 0.000000 3.911001 3.307418 4.363790 5.207006 3.470484 4.216325 3.067373 3.411691 2.125092 0.985079 1.547115 3.553319 3.813903 0.000000 5.250888 4.331965 5.202948 6.508784 5.422984 6.182724 4.237462 3.732885 4.329490 1.873913 2.528878 0.969732 1.516640 2.618890 0.000000 3.641720 3.635666 2.956844 4.969063 3.769414 4.144586 1.784994 0.966104 3.336519 2.917121 3.014114 3.626268 3.074683 3.081363 3.173465 0.000000 3.561928 3.232410 3.227888 4.935403 3.643249 4.208164 2.124345 1.523840 3.007040 1.957247 2.161541 2.980969 2.654751 2.229282 2.357853 0.972826 0.000000 4.254660 4.749894 4.054971 5.502663 3.412839 3.359013 0.981644 3.051280 1.763717 3.977937 4.185003 5.581537 5.252009 3.372935 4.946808 2.761544 2.990421 0.000000 3.740382 4.479209 3.615198 4.860772 2.798430 2.544431 1.531152 3.115134 2.154078 4.325685 4.327413 6.201429 5.879038 3.731925 5.504766 3.123181 3.397020 0.962496 0.000000 4.449120 4.308460 4.991738 5.670124 3.457463 3.923266 2.986231 4.221690 0.983262 2.722532 3.092256 5.049904 5.215178 1.739663 4.193174 3.899584 3.348958 2.742499 3.052889 0.000000 4.009339 3.957957 4.778572 5.092703 2.891011 3.366279 3.390920 4.413110 1.533060 3.043354 3.132283 5.663310 5.844314 2.136231 4.747366 4.295864 3.770025 3.099427 3.112841 0.962488 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:2.0166,-.4705,-.0956;1.1805,-1.3238,-.8519;1.7364,-.6967,1.2843;3.3532,-.8598,-.3076;1.749,.8745,-.4995;2.2586,1.513,.0066;-.8818,1.5929,1.4368;-.2184,-.438,1.6977;-1.1363,2.3397,-.5265;-1.6985,-.5507,-1.1468;-.8053,-.9104,-1.2091;-3.8301,-1.9771,.0758;-3.6077,-1.8586,1.0026;-1.5956,.4162,-1.3045;-3.123,-1.5047,-.3903;-1.142,-.1549,1.6893;-1.4335,-.3513,.7822;-.7221,2.5262,1.1777;.2363,2.5882,1.1149;-1.3248,2.1269,-1.4678;-.4573,2.1283,-1.8846; 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0.000000 1.429629 0.000000 1.439287 2.311240 0.000000 1.417665 2.313099 2.298135 0.000000 1.437508 2.325440 2.390582 2.377478 0.000000 1.999975 3.169760 2.706755 2.530900 0.964323 0.000000 3.545254 3.788139 3.211142 4.917268 3.110395 3.557439 0.000000 2.899810 3.116867 1.889516 4.089942 3.388269 3.866399 2.143203 0.000000 4.326919 4.045563 4.612804 5.679506 3.640671 4.312014 2.131707 3.812670 0.000000 3.843481 2.813997 3.961004 5.051641 4.187012 5.101064 3.329168 3.138670 2.958491 0.000000 2.958334 1.845620 3.260224 4.109536 3.430494 4.360695 3.288747 2.894551 3.127471 0.971840 0.000000 5.860230 4.946122 5.405965 6.909213 6.546656 7.362314 5.056639 4.129184 5.256888 2.785945 3.431422 0.000000 5.803620 5.097075 5.127351 6.869930 6.498508 7.235346 4.777575 3.686054 5.341898 3.163885 3.727382 0.964525 0.000000 4.096304 3.208303 4.337036 5.384931 4.095213 4.994121 3.010230 3.469517 2.105261 0.983184 1.554781 3.483090 3.823566 0.000000 5.071434 4.110657 4.766842 6.179680 5.675700 6.523789 4.327342 3.573295 4.386320 1.808178 2.491652 0.977771 1.533746 2.538409 0.000000 3.692938 3.693168 2.838397 4.967056 3.995821 4.529644 1.912961 0.971781 3.470298 2.901938 2.967803 3.651771 3.162416 3.128480 3.138919 0.000000 3.653105 3.285530 3.099756 4.963846 4.001613 4.702112 2.170148 1.525849 3.091544 1.950633 2.163342 2.962280 2.695706 2.262446 2.295480 0.975920 0.000000 3.606735 3.919644 3.605703 4.931395 2.794169 3.182640 0.977476 2.961451 1.772055 3.729077 3.604386 5.800820 5.621477 3.225394 4.995966 2.861427 2.988822 0.000000 2.747475 3.209273 2.989226 4.019228 1.814991 2.254157 1.533082 2.875815 2.213942 3.699230 3.322966 5.973928 5.844854 3.323386 5.119212 3.077962 3.157722 0.981824 0.000000 4.898386 4.344597 5.259173 6.221271 4.342617 5.099664 2.979762 4.404867 0.986781 2.771940 3.137637 5.021098 5.261724 1.795133 4.157849 3.981612 3.402386 2.748723 3.122100 0.000000 5.012773 4.420376 5.616537 6.230516 4.341172 5.095397 3.634482 5.045514 1.551309 3.246646 3.444141 5.700532 6.028696 2.307394 4.797585 4.752323 4.155210 3.208869 3.382682 0.965077 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:1.9723,-.459,-.2143;.9818,-.7756,-1.1953;1.5298,-1.0157,1.0371;3.1794,-1.1172,-.5598;2.1148,.9703,-.1581;2.8895,1.2238,.3572;-.471,1.4525,1.5019;-.2117,-.6673,1.6819;-1.1921,2.4921,-.2137;-1.7847,-.2954,-1.0086;-.8383,-.4749,-1.1374;-3.6336,-2.1615,-.0811;-3.449,-2.2283,.8632;-1.872,.6831,-1.0489;-2.9862,-1.5058,-.408;-1.1109,-.3231,1.8139;-1.4992,-.3678,.9197;-.0357,2.2317,1.1035;.7409,1.841,.6472;-1.8892,2.4729,-.9119;-1.4778,2.8636,-1.6926; 0.9617289 0.5516742 0.4577967 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= 2.17D-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 7.86988927e-01 1.82472968e+00 6.06861223e-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 0.003168693 -0.003816352 0.003494202 0.006455544 -0.001029629 -0.009080927 0.003953656 0.008219855 0.003638311 -0.010706150 -0.000838327 -0.001716512 0.001934110 -0.003377099 0.001661184 -0.001099677 0.000716410 0.001753697 0.000309156 0.001981286 -0.001313653 -0.005262843 0.000314156 -0.000371377 -0.000229487 0.001036017 0.001469194 0.003165647 0.002455578 -0.001115557 -0.004978944 0.000522675 -0.000915233 0.003407672 0.000075128 -0.003340138 -0.000228550 0.003979317 0.002357421 0.000358220 -0.000710190 0.000407861 -0.004099691 -0.004557835 0.001848146 0.002473845 0.001768184 0.001751744 0.001623988 -0.002346128 -0.002827371 0.002884962 -0.000307511 0.001950224 -0.003498421 -0.000804687 0.001073413 0.003241403 -0.001082585 -0.000350765 -0.002873135 -0.002198266 -0.000373860 0.010706150 0.003200537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.143716180107 -783.143716446012 -0.000000265905 -783.143716447380 -0.000000001368 -783.143716448678 -0.000000001297 -783.143716448757 -0.000000000079 -783.143716449 5 7.806423865674e+02 -3.161454305495e+03 9.530901525753e+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) PT23781.700S Wed Jun 28 09:25:12 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 0.995913 -0.508751 -0.502538 -0.465829 -0.783117 0.305662 0.398284 0.316352 0.406712 -0.790762 0.325466 -0.715552 0.313695 0.440221 0.400991 -0.694480 0.356483 -0.693548 0.299513 -0.709401 0.304685 -1.00000 -24.64078 -24.63623 -24.63262 -19.12109 -19.11961 -19.11809 -19.11379 -19.11269 -19.11100 -6.84726 -1.18995 -1.14854 -1.14342 -1.02000 -1.00834 -1.00698 -1.00096 -0.99626 -0.98965 -0.56964 -0.53460 -0.53165 -0.52658 -0.52357 -0.51905 -0.51220 -0.49199 -0.48763 -0.42770 -0.42296 -0.41436 -0.41273 -0.40541 -0.39732 -0.39363 -0.38452 -0.38075 -0.37313 -0.36248 -0.35066 -0.32246 -0.32144 -0.31713 -0.31503 -0.31262 -0.31089 -0.00152 0.02325 0.03143 0.03614 0.06368 0.07544 0.08925 0.10189 0.11004 0.13024 0.13595 0.14117 0.14576 0.15032 0.15799 0.16146 0.16970 0.17409 0.18136 0.19775 0.20176 0.20725 0.21396 0.21694 0.22359 0.23328 0.23715 0.24398 0.24914 0.25419 0.26271 0.26676 0.27397 0.27519 0.28400 0.28713 0.29211 0.29731 0.30199 0.31119 0.31685 0.32011 0.32811 0.35550 0.35807 0.38286 0.39637 0.40418 0.42663 0.44758 0.46746 0.48097 0.49921 0.50389 0.51282 0.52661 0.53463 0.55111 0.55749 0.56477 0.58121 0.58958 0.59710 0.60316 0.62280 0.64842 0.66518 0.67000 0.68093 0.75911 0.94959 0.95750 0.95991 0.97263 0.98231 0.99550 0.99908 1.00786 1.01660 1.02782 1.05274 1.06460 1.07091 1.07463 1.10154 1.10895 1.11984 1.13720 1.15218 1.17078 1.22748 1.24356 1.25541 1.27070 1.29649 1.31250 1.31800 1.32869 1.33557 1.34336 1.36189 1.36471 1.36921 1.38053 1.38791 1.40072 1.40478 1.41428 1.42501 1.43573 1.44162 1.44824 1.46003 1.48356 1.50001 1.52054 1.54231 1.54682 1.56998 1.60049 1.61445 1.64752 1.66962 1.67978 1.73449 1.73703 1.75990 1.76620 1.79995 1.82775 1.95157 1.98465 2.03602 2.04542 2.05619 2.08585 2.18333 2.22113 2.22327 2.25912 2.26947 2.31253 2.34013 2.38961 2.40142 2.42204 2.47239 2.49255 2.61300 2.63669 2.66027 2.69430 2.70237 2.71851 2.74669 2.75932 2.78411 2.82924 3.07162 3.08490 3.09599 3.10696 3.11954 3.12964 3.13946 3.15402 3.15644 3.16149 3.17160 3.20391 3.23807 3.31167 3.33254 3.33940 3.35578 3.38105 3.51887 3.67748 3.69644 3.71257 3.76706 3.78937 3.80498 3.80594 3.81364 3.83916 3.84997 3.85285 3.86537 3.88152 3.90605 3.90927 3.93930 3.94567 3.95246 3.95858 3.98308 4.09948 4.21190 4.23334 4.35234 4.64915 4.66188 4.94266 5.01825 5.02984 5.06056 5.07590 5.08861 5.30605 5.33638 5.35488 5.39967 5.46923 5.49360 5.56515 5.64803 5.67088 5.72005 5.73828 5.75173 6.29682 6.31184 6.34619 6.37519 6.42020 6.45431 6.47736 6.61571 6.65655 14.54392 49.87526 49.88843 49.90974 49.92976 49.93821 49.96028 66.82938 66.84206 66.85407 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 1.006824 -0.491086 -0.494291 -0.471812 -0.795324 0.320979 0.360382 0.323954 0.420698 -0.789793 0.345467 -0.729786 0.313788 0.428403 0.408573 -0.694779 0.348168 -0.799164 0.421444 -0.747238 0.314593 -1.00000 8.38076842e-01 1.58462005e+00 9.94101574e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1302 4.0277 0.2527 4.5633 -104.1008 -81.3096 -71.5917 2.0203 1.4376 -10.9383 -18.4334 4.3577 14.0757 2.0203 1.4376 -10.9383 88.0448 -1.3740 -21.3741 34.7332 63.7475 41.9103 1.1312 6.0385 -12.4541 17.6038 -2204.3217 -976.4642 -451.2009 -70.8510 -40.3401 -44.4129 -102.9985 24.4453 -38.2259 -598.8012 -361.7193 -200.6994 -44.5115 -25.3401 -8.1075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1437164 6.754E-9 2.212E-5 -13.9774469,15.6397913,-1.6623444,0.0744058,0.3772072,1.3905496 C01 [X(B1F3H11O6)] -0.5766997 -0.8937205 1.4463599 -0.000071680 -0.000026127 0.000003786 0.000027386 -0.000041094 0.000003291 0.000011029 0.000033888 0.000013765 0.000021561 -0.000009657 0.000012685 0.000005954 0.000010205 -0.000005381 0.000002110 -0.000012902 0.000006830 -0.000002863 -0.000005498 0.000001355 0.000009885 -0.000017773 0.000010242 0.000012119 -0.000018726 -0.000018225 -0.000010994 -0.000044295 0.000041431 -0.000003167 0.000082118 -0.000068281 -0.000001043 0.000009728 -0.000006165 -0.000006520 0.000011159 0.000008008 0.000008029 0.000002819 0.000010729 -0.000000590 0.000003000 -0.000000378 -0.000007109 0.000028822 0.000001061 -0.000004702 -0.000008160 -0.000003038 0.000024195 0.000004603 0.000011773 -0.000019760 -0.000015115 -0.000010641 0.000004082 0.000015348 -0.000009046 0.000002078 -0.000002343 -0.000003801 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:-1.9637,.1441,-.1587;-1.1396,-.4326,-1.1746;-1.4813,1.4793,.0784;-3.2851,.261,-.6588;-1.8843,-.6834,1.014;-2.5542,-.4358,1.6619;.9036,.3609,1.915;.3505,1.793,.4195;1.5889,-1.6268,1.5632;1.6717,-.5537,-1.1925;.7009,-.5545,-1.2373;3.3075,1.3344,-2.4259;3.2146,2.1223,-1.8774;1.8997,-1.1811,-.4707;2.7348,.6701,-1.9936;1.2998,1.6955,.603;1.5816,1.017,-.0393;.5505,-.4335,2.3619;-.3192,-.5638,1.9252;2.1985,-2.1628,1.0022;1.7709,-3.0233,.9127; Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization acidity/ CONF19 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:-1.9637,.1441,-.1587;-1.1396,-.4326,-1.1746;-1.4813,1.4793,.0784;-3.2851,.261,-.6588;-1.8843,-.6834,1.014;-2.5542,-.4358,1.6619;.9036,.3609,1.915;.3505,1.793,.4195;1.5889,-1.6268,1.5632;1.6717,-.5537,-1.1925;.7009,-.5545,-1.2373;3.3075,1.3344,-2.4259;3.2146,2.1223,-1.8774;1.8997,-1.1811,-.4707;2.7348,.6701,-1.9936;1.2998,1.6955,.603;1.5816,1.017,-.0393;.5505,-.4335,2.3619;-.3192,-.5638,1.9252;2.1985,-2.1628,1.0022;1.7709,-3.0233,.9127; Optimization acidity/ CONF19 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/CONF19/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 R21 1 1 1 1 2 3 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 11 8 6 16 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4296 1.4393 1.4177 1.4375 1.8456 1.8895 0.9643 1.913 0.9775 0.9718 1.7721 0.9868 0.9718 0.9832 1.8082 0.9645 0.9778 1.7951 0.9759 0.9818 0.9651 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 1 3 11 11 14 2 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 3 5 8 10 10 10 11 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 11 8 6 16 14 15 15 10 15 8 17 17 9 19 19 14 21 21 107.3388 108.6585 108.4003 107.1025 112.4007 112.7506 128.7295 120.5798 111.2214 164.6784 105.361 124.5733 128.3762 174.023 104.3047 89.8388 91.4994 103.1475 97.4392 102.9733 103.2472 93.8177 105.2646 109.7386 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 A25 A26 A27 A28 A29 A30 A31 A32 16 18 10 10 16 18 10 10 7 9 14 15 7 9 14 15 18 20 20 12 18 20 20 12 1 1 1 16 1 1 1 16 -1 -1 -1 -1 -2 -2 -2 -2 164.7223 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 174.9558 174.0823 179.8409 172.1046 169.3941 185.8748 180.1256 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 2 4 5 2 3 4 1 1 11 14 11 11 15 15 8 8 17 17 3 3 7 7 19 19 14 15 1 1 1 1 1 1 1 1 1 2 3 10 10 10 10 10 10 16 16 16 16 8 8 18 18 18 18 10 10 2 2 2 3 3 3 5 5 5 11 8 12 12 20 20 20 20 18 18 18 18 16 16 20 20 20 20 11 11 11 11 11 8 8 8 6 6 6 10 16 13 13 9 21 9 21 9 19 9 19 7 17 14 21 14 21 2 2 52.4473 167.9526 -69.1936 -51.1768 -167.7106 67.9246 -168.6534 72.8679 -48.3147 -12.0985 -8.19 74.8805 -88.0102 -52.3842 54.411 107.7662 -145.4386 124.198 20.6558 20.8704 -82.6718 -43.9863 47.5159 -40.6089 -150.8364 63.6987 -46.5288 81.4177 -84.8051 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|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. 0.00003 0.00027 0.00048 0.00148 0.00157 0.00188 0.00274 0.00355 0.00421 0.00457 0.00587 0.00713 0.00846 0.00925 0.00999 0.01176 0.01187 0.01291 0.01358 0.01440 0.01491 0.01649 0.01793 0.01996 0.02166 0.02869 0.03033 0.04734 0.05418 0.05811 0.07025 0.07434 0.09090 0.09350 0.09885 0.11101 0.12652 0.13966 0.15017 0.17582 0.20730 0.25583 0.26653 0.31566 0.34118 0.38727 0.43802 0.45451 0.46231 0.47022 0.48093 0.48402 0.49565 0.52659 0.52738 0.52951 0.53750 Angle between quadratic step and forces= 84.46 degrees. 1 2 3 0.00756532 0.00016507 0.00000005 0.00008910 0.00004858 0.00004858 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D25 D26 D27 D28 D29 2.70161 2.71986 2.67900 2.71650 3.48772 3.57067 1.82231 3.61497 1.84716 1.83640 3.34870 1.86475 1.83651 1.85795 3.41696 1.82269 1.84772 3.39231 1.84422 1.85538 1.82373 1.87342 1.89645 1.89194 1.86929 1.96176 1.96787 2.24675 2.10451 1.94118 2.87418 1.83890 2.17421 2.24059 3.03727 1.82046 1.56798 1.59697 1.80026 1.70064 1.79722 1.80200 1.63743 1.83721 1.91530 2.87495 3.05356 3.03831 3.13882 3.00379 2.95649 3.24413 3.14378 0.91538 2.93133 -1.20766 -0.89320 -2.92710 1.18551 -2.94356 1.27178 -0.84325 -0.21116 -0.14294 1.30691 -1.53607 -0.91428 0.94965 1.88087 -2.53838 2.16766 0.36051 0.36426 -1.44290 -0.76770 0.82931 -0.70876 -2.63259 1.11175 -0.81208 1.42101 -1.48013 0.00003 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00021 -0.00017 -0.00004 0.00031 0.00011 0.00000 0.00102 -0.00004 -0.00002 0.00016 -0.00004 -0.00001 0.00008 -0.00032 0.00000 0.00002 -0.00129 0.00008 0.00009 0.00001 0.00007 0.00003 -0.00015 0.00004 -0.00012 0.00013 0.00066 0.00143 0.00020 0.00081 0.00020 0.00399 -0.00354 0.00054 0.00002 -0.00053 -0.00001 -0.00030 0.00040 0.00008 -0.00065 0.00051 -0.00000 0.00060 -0.00012 0.00034 0.00223 0.00023 0.00053 -0.00011 0.00063 -0.00168 -0.01407 -0.01397 -0.01389 -0.00335 -0.00345 -0.00356 -0.00199 -0.00191 -0.00197 0.13471 0.01603 0.00348 0.00015 -0.00277 -0.00224 0.00173 0.00226 -0.00409 -0.00347 -0.00382 -0.00319 -0.00925 -0.00939 0.00239 0.00159 0.00249 0.00169 -0.11917 -0.12109 0.00014 0.00022 -0.00017 -0.00004 0.00029 0.00014 0.00000 0.00101 -0.00005 0.00001 0.00017 -0.00002 -0.00003 0.00007 -0.00032 0.00000 0.00002 -0.00129 0.00008 0.00009 0.00001 0.00003 0.00006 -0.00016 0.00005 -0.00011 0.00013 0.00045 0.00142 0.00020 0.00081 0.00015 0.00400 -0.00351 0.00030 0.00002 -0.00049 -0.00001 -0.00031 0.00045 0.00005 -0.00067 0.00048 -0.00005 0.00063 -0.00019 0.00023 0.00218 0.00024 0.00056 0.00002 0.00066 -0.00168 -0.01408 -0.01398 -0.01388 -0.00330 -0.00342 -0.00354 -0.00202 -0.00188 -0.00196 0.13471 0.01605 0.00345 0.00017 -0.00264 -0.00218 0.00178 0.00225 -0.00413 -0.00348 -0.00383 -0.00319 -0.00926 -0.00938 0.00243 0.00162 0.00251 0.00170 -0.11918 -0.12108 2.70174 2.72008 2.67883 2.71646 3.48800 3.57081 1.82231 3.61598 1.84711 1.83641 3.34887 1.86472 1.83648 1.85802 3.41665 1.82269 1.84774 3.39101 1.84430 1.85547 1.82374 1.87344 1.89651 1.89179 1.86934 1.96165 1.96799 2.24721 2.10593 1.94137 2.87499 1.83904 2.17822 2.23707 3.03758 1.82048 1.56749 1.59696 1.79995 1.70109 1.79728 1.80134 1.63791 1.83717 1.91593 2.87476 3.05379 3.04049 3.13906 3.00435 2.95650 3.24479 3.14210 0.90129 2.91735 -1.22154 -0.89651 -2.93052 1.18197 -2.94557 1.26990 -0.84521 -0.07645 -0.12689 1.31036 -1.53589 -0.91692 0.94747 1.88266 -2.53614 2.16354 0.35703 0.36042 -1.44609 -0.77696 0.81993 -0.70633 -2.63098 1.11426 -0.81038 1.30183 -1.60121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.030107 0.007591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.642912e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 644.5893565623 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) -0.0203502508 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.429629 0.000000 1.439287 2.311240 0.000000 1.417665 2.313099 2.298135 0.000000 1.437508 2.325440 2.390582 2.377478 0.000000 1.999975 3.169760 2.706755 2.530900 0.964323 0.000000 3.545254 3.788139 3.211142 4.917268 3.110395 3.557439 0.000000 2.899810 3.116867 1.889516 4.089942 3.388269 3.866399 2.143203 0.000000 4.326919 4.045563 4.612804 5.679506 3.640671 4.312014 2.131707 3.812670 0.000000 3.843481 2.813997 3.961004 5.051641 4.187012 5.101064 3.329168 3.138670 2.958491 0.000000 2.958334 1.845620 3.260224 4.109536 3.430494 4.360695 3.288747 2.894551 3.127471 0.971840 0.000000 5.860230 4.946122 5.405965 6.909213 6.546656 7.362314 5.056639 4.129184 5.256888 2.785945 3.431422 0.000000 5.803620 5.097075 5.127351 6.869930 6.498508 7.235346 4.777575 3.686054 5.341898 3.163885 3.727382 0.964525 0.000000 4.096304 3.208303 4.337036 5.384931 4.095213 4.994121 3.010230 3.469517 2.105261 0.983184 1.554781 3.483090 3.823566 0.000000 5.071434 4.110657 4.766842 6.179680 5.675700 6.523789 4.327342 3.573295 4.386320 1.808178 2.491652 0.977771 1.533746 2.538409 0.000000 3.692938 3.693168 2.838397 4.967056 3.995821 4.529644 1.912961 0.971781 3.470298 2.901938 2.967803 3.651771 3.162416 3.128480 3.138919 0.000000 3.653105 3.285530 3.099756 4.963846 4.001613 4.702112 2.170148 1.525849 3.091544 1.950633 2.163342 2.962280 2.695706 2.262446 2.295480 0.975920 0.000000 3.606735 3.919644 3.605703 4.931395 2.794169 3.182640 0.977476 2.961451 1.772055 3.729077 3.604386 5.800820 5.621477 3.225394 4.995966 2.861427 2.988822 0.000000 2.747475 3.209273 2.989226 4.019228 1.814991 2.254157 1.533082 2.875815 2.213942 3.699230 3.322966 5.973928 5.844854 3.323386 5.119212 3.077962 3.157722 0.981824 0.000000 4.898386 4.344597 5.259173 6.221271 4.342617 5.099664 2.979762 4.404867 0.986781 2.771940 3.137637 5.021098 5.261724 1.795133 4.157849 3.981612 3.402386 2.748723 3.122100 0.000000 5.012773 4.420376 5.616537 6.230516 4.341172 5.095397 3.634482 5.045514 1.551309 3.246646 3.444141 5.700532 6.028696 2.307394 4.797585 4.752323 4.155210 3.208869 3.382682 0.965077 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:1.9723,-.459,-.2143;.9818,-.7756,-1.1953;1.5298,-1.0157,1.0371;3.1794,-1.1172,-.5598;2.1148,.9703,-.1581;2.8895,1.2238,.3572;-.471,1.4525,1.5019;-.2117,-.6673,1.6819;-1.1921,2.4921,-.2137;-1.7847,-.2954,-1.0086;-.8383,-.4749,-1.1374;-3.6336,-2.1615,-.0811;-3.449,-2.2283,.8632;-1.872,.6831,-1.0489;-2.9862,-1.5058,-.408;-1.1109,-.3231,1.8139;-1.4992,-.3678,.9197;-.0357,2.2317,1.1035;.7409,1.841,.6472;-1.8892,2.4729,-.9119;-1.4778,2.8636,-1.6926; 0.9617289 0.5516742 0.4577967 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= 2.17D-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 -783.143716448758 -783.143716449 1 7.806423498472e+02 -3.161454302199e+03 9.530901859988e+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= 3.19D+01 1.20D+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= 1.85D+00 1.70D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.78D-02 3.67D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.46D-04 1.98D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.96D-07 5.45D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.02D-10 2.19D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.11D-13 6.70D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 5.96D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 369 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.719 0.388 84.514 -0.069 -1.578 82.692 80.914 0.406 78.030 0.055 -1.793 78.392 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3036.300S Wed Jun 28 09:31:33 2023 -24.64078 -24.63623 -24.63262 -19.12109 -19.11961 -19.11809 -19.11379 -19.11269 -19.11100 -6.84726 -1.18995 -1.14854 -1.14342 -1.02000 -1.00834 -1.00698 -1.00096 -0.99626 -0.98965 -0.56964 -0.53460 -0.53165 -0.52658 -0.52357 -0.51905 -0.51220 -0.49199 -0.48763 -0.42770 -0.42296 -0.41436 -0.41273 -0.40541 -0.39732 -0.39363 -0.38452 -0.38075 -0.37313 -0.36248 -0.35066 -0.32246 -0.32144 -0.31713 -0.31503 -0.31262 -0.31089 -0.00152 0.02325 0.03143 0.03614 0.06368 0.07544 0.08925 0.10189 0.11004 0.13024 0.13595 0.14117 0.14576 0.15032 0.15799 0.16146 0.16970 0.17409 0.18136 0.19775 0.20176 0.20725 0.21396 0.21694 0.22359 0.23328 0.23715 0.24398 0.24914 0.25419 0.26271 0.26676 0.27397 0.27519 0.28400 0.28713 0.29211 0.29731 0.30199 0.31119 0.31685 0.32011 0.32811 0.35550 0.35807 0.38286 0.39637 0.40418 0.42663 0.44758 0.46746 0.48097 0.49921 0.50389 0.51282 0.52661 0.53463 0.55111 0.55749 0.56477 0.58121 0.58958 0.59710 0.60316 0.62280 0.64842 0.66518 0.67000 0.68093 0.75911 0.94959 0.95751 0.95991 0.97263 0.98231 0.99550 0.99908 1.00786 1.01660 1.02782 1.05274 1.06460 1.07091 1.07463 1.10154 1.10895 1.11984 1.13720 1.15218 1.17078 1.22748 1.24356 1.25541 1.27070 1.29649 1.31250 1.31800 1.32869 1.33557 1.34336 1.36189 1.36471 1.36921 1.38053 1.38791 1.40072 1.40478 1.41428 1.42501 1.43573 1.44162 1.44824 1.46003 1.48356 1.50002 1.52054 1.54231 1.54682 1.56998 1.60049 1.61445 1.64752 1.66962 1.67978 1.73449 1.73703 1.75990 1.76620 1.79995 1.82775 1.95157 1.98465 2.03602 2.04542 2.05619 2.08585 2.18333 2.22113 2.22327 2.25912 2.26947 2.31253 2.34013 2.38961 2.40142 2.42204 2.47239 2.49255 2.61300 2.63669 2.66027 2.69430 2.70237 2.71851 2.74669 2.75932 2.78411 2.82924 3.07162 3.08490 3.09599 3.10696 3.11954 3.12964 3.13946 3.15402 3.15644 3.16149 3.17160 3.20391 3.23807 3.31167 3.33254 3.33940 3.35578 3.38105 3.51887 3.67748 3.69644 3.71257 3.76706 3.78937 3.80498 3.80594 3.81364 3.83916 3.84997 3.85285 3.86537 3.88152 3.90605 3.90927 3.93930 3.94567 3.95246 3.95858 3.98308 4.09948 4.21190 4.23334 4.35234 4.64915 4.66188 4.94266 5.01825 5.02984 5.06056 5.07590 5.08861 5.30605 5.33638 5.35488 5.39967 5.46923 5.49360 5.56515 5.64803 5.67089 5.72005 5.73828 5.75173 6.29682 6.31184 6.34619 6.37519 6.42020 6.45431 6.47736 6.61571 6.65655 14.54392 49.87526 49.88843 49.90974 49.92976 49.93821 49.96028 66.82938 66.84206 66.85407 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 1.006824 -0.491086 -0.494291 -0.471811 -0.795323 0.320978 0.360382 0.323954 0.420698 -0.789794 0.345467 -0.729785 0.313788 0.428403 0.408573 -0.694778 0.348167 -0.799164 0.421444 -0.747237 0.314593 -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 1.006824 -0.491086 -0.494291 -0.471811 -0.474345 -0.015924 -0.007424 -0.022658 -0.017338 -0.011947 -1.00000 8.38075105e-01 1.58462035e+00 9.94104910e-02 8.57185240e+01 3.88459905e-01 8.45137274e+01 -6.91042016e-02 -1.57817720e+00 8.26919098e+01 -0.0013 -0.0011 0.0008 6.4870 10.4424 14.7522 21.4101 34.1185 48.8413 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 19.7672 33.7035 48.8115 53.3708 60.3058 67.8943 85.2801 94.5658 119.0417 145.6039 158.0013 167.9955 182.1277 190.1342 235.4378 256.4676 273.9573 285.9922 347.6321 370.6677 379.3782 409.2215 437.2097 469.4850 486.0918 503.8913 512.8861 522.1516 538.1528 576.7661 629.1050 656.3611 683.7546 721.7925 737.0279 752.7231 861.9778 875.5347 921.6018 1040.1107 1126.8796 1621.0209 1625.2214 1641.0592 1655.0374 1665.8798 3340.9864 3427.8305 3472.1730 3535.5563 3555.6905 3606.8936 3689.2764 3701.8347 3828.0042 3828.9126 3836.0753 7.2324 8.7124 6.2993 6.1960 9.1158 8.7524 7.8466 1.1344 7.0871 7.7912 7.2578 8.1255 6.9657 6.0254 6.0894 3.9299 1.2181 1.3522 9.2212 3.2125 1.0691 1.1026 1.0632 1.3358 6.2800 12.9248 2.5406 1.1324 1.0641 1.0443 1.0481 1.0513 1.0586 1.0418 11.4289 1.0570 1.1112 3.2311 7.0114 11.1275 1.5914 1.0741 1.0734 1.0750 1.0767 1.0739 1.0651 1.0635 1.0642 1.0625 1.0664 1.0606 1.0663 1.0714 1.0667 1.0657 1.0680 0.0017 0.0058 0.0088 0.0104 0.0195 0.0238 0.0336 0.0060 0.0592 0.0973 0.1068 0.1351 0.1361 0.1283 0.1989 0.1523 0.0539 0.0652 0.6566 0.2600 0.0907 0.1088 0.1197 0.1735 0.8743 1.9335 0.3938 0.1819 0.1816 0.2047 0.2444 0.2669 0.2916 0.3198 3.6578 0.3529 0.4864 1.4593 3.5087 7.0926 1.1907 1.6629 1.6705 1.7058 1.7376 1.7558 7.0045 7.3622 7.5589 7.8251 7.9439 8.1295 8.5510 8.6506 9.2092 9.2056 9.2593 0.5174 4.4281 6.6702 5.7235 7.1189 1.3248 11.2226 201.0133 21.5991 2.7233 29.9959 48.2262 20.0709 54.4570 72.0403 66.8844 133.2837 131.6766 11.3822 82.5623 131.8999 29.2273 73.1034 51.4481 11.2139 10.3743 43.4034 9.9657 77.1259 270.4554 164.7721 376.1148 431.9328 244.6812 34.0812 429.5077 72.0146 470.7660 580.3470 795.6652 244.5316 191.1014 134.8787 30.1845 156.3315 186.4988 1000.1868 1497.4415 746.3041 935.5382 258.3220 742.6556 122.1409 892.5360 123.6769 106.3159 127.1276 -0.07 -0.05 0.00 -0.10 -0.00 0.02 -0.10 -0.00 0.02 -0.12 -0.12 0.00 0.01 -0.05 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0.628325 12 0.180034e+01 0.255355 0.587977 13 0.171011e+01 0.233025 0.536560 14 0.166529e+01 0.221491 0.510002 15 0.147287e+01 0.168164 0.387213 16 0.140859e+01 0.148785 0.342590 17 0.136350e+01 0.134655 0.310055 18 0.133610e+01 0.125838 0.289753 19 0.122975e+01 0.089818 0.206814 20 0.120073e+01 0.079445 0.182930 21 0.119089e+01 0.075872 0.174701 22 0.116116e+01 0.064892 0.149420 23 0.113799e+01 0.056139 0.129264 24 0.111578e+01 0.047580 0.109557 25 0.110592e+01 0.043725 0.100680 26 0.109636e+01 0.039955 0.092000 27 0.109189e+01 0.038181 0.087915 28 0.108752e+01 0.036439 0.083904 29 0.108050e+01 0.033624 0.077421 30 0.106591e+01 0.027721 0.063829 0.100000e+01 0.000000 0.000000 0.910405e+08 7.959235 18.326815 0.176102e+07 6.245764 14.381403 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1302 4.0277 0.2527 4.5633 -104.1008 -81.3097 -71.5917 2.0202 1.4376 -10.9383 -18.4334 4.3577 14.0757 2.0202 1.4376 -10.9383 88.0448 -1.3740 -21.3741 34.7332 63.7475 41.9103 1.1312 6.0385 -12.4541 17.6038 -2204.3220 -976.4646 -451.2011 -70.8509 -40.3401 -44.4129 -102.9985 24.4453 -38.2258 -598.8012 -361.7195 -200.6995 -44.5115 -25.3401 -8.1075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1437164 6.23E-9 2.213E-5 0.1482411 0.1672975 -782.976419 -782.9754748 -783.0442162 -13.9774385,15.6397891,-1.6623506,0.0744089,0.3772106,1.3905519 C01 [X(B1F3H11O6)] -0.5766979 -0.8937204 1.44636 2.3036716 0.0155862 0.0187375 0.0325535 2.3223225 -0.1276278 -0.0129787 -0.0988983 2.3962251 -1.0417479 0.1826483 0.3263334 0.1823324 -0.7008236 -0.1866304 0.3323362 -0.2008742 -0.9774602 -0.8571786 -0.2739796 -0.0613778 -0.2912439 -1.2696903 -0.0643556 -0.0530712 -0.0714448 -0.6421437 -1.2780001 0.0651852 -0.2833648 0.0757937 -0.6115207 0.0708134 -0.2758084 0.0457935 -0.7556759 -1.0022334 -0.0810794 -0.1750878 -0.114574 -1.0248695 0.3267179 -0.1631026 0.3101793 -1.369235 0.3485947 0.0588692 0.0507742 0.0885811 0.3806272 -0.0300682 0.0190703 -0.0023178 0.3834696 0.4165202 0.1312865 -0.1203871 0.0899898 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0.0193714 0.0784097 0.0297471 -1.0676988 -0.0812877 0.0486063 -0.0850897 -0.9760134 0.8635182 0.0225996 0.2321236 0.073845 0.3788355 0.0662973 0.205336 0.0389588 0.4954926 -0.8348636 0.2863278 0.001324 0.258155 -1.0100246 0.0296004 -0.004125 0.0045634 -1.103094 0.3349381 -0.0878936 0.025491 -0.0417516 0.3455286 -0.0157598 0.0424212 0.0176348 0.4068022 85.509272|0.0586118|84.8981739|-0.8473866|-1.3215955|82.5167153 -0.000071755 -0.000026281 0.000003809 0.000027378 -0.000041075 0.000003314 0.000011035 0.000033958 0.000013769 0.000021614 -0.000009649 0.000012697 0.000005904 0.000010272 -0.000005370 0.000002167 -0.000012914 0.000006749 -0.000002834 -0.000005441 0.000001319 0.000010154 -0.000017784 0.000010281 0.000012257 -0.000018870 -0.000018294 -0.000010939 -0.000044269 0.000041359 -0.000003247 0.000082117 -0.000068292 -0.000001088 0.000009761 -0.000006108 -0.000006524 0.000011083 0.000007962 0.000008058 0.000002761 0.000010801 -0.000000539 0.000003049 -0.000000388 -0.000007301 0.000028648 0.000000893 -0.000004766 -0.000007962 -0.000002884 0.000024185 0.000004597 0.000011833 -0.000019792 -0.000015125 -0.000010649 0.000003869 0.000015306 -0.000009042 0.000002164 -0.000002182 -0.000003760 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:-1.9637,.1441,-.1587;-1.1396,-.4326,-1.1746;-1.4813,1.4793,.0784;-3.2851,.261,-.6588;-1.8843,-.6834,1.014;-2.5542,-.4358,1.6619;.9036,.3609,1.915;.3505,1.793,.4195;1.5889,-1.6268,1.5632;1.6717,-.5537,-1.1925;.7009,-.5545,-1.2373;3.3075,1.3344,-2.4259;3.2146,2.1223,-1.8774;1.8997,-1.1811,-.4707;2.7348,.6701,-1.9936;1.2998,1.6955,.603;1.5816,1.017,-.0393;.5505,-.4335,2.3619;-.3192,-.5638,1.9252;2.1985,-2.1628,1.0022;1.7709,-3.0233,.9127; 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 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:-1.9637,.1441,-.1587;-1.1396,-.4326,-1.1746;-1.4813,1.4793,.0784;-3.2851,.261,-.6588;-1.8843,-.6834,1.014;-2.5542,-.4358,1.6619;.9036,.3609,1.915;.3505,1.793,.4195;1.5889,-1.6268,1.5632;1.6717,-.5537,-1.1925;.7009,-.5545,-1.2373;3.3075,1.3344,-2.4259;3.2146,2.1223,-1.8774;1.8997,-1.1811,-.4707;2.7348,.6701,-1.9936;1.2998,1.6955,.603;1.5816,1.017,-.0393;.5505,-.4335,2.3619;-.3192,-.5638,1.9252;2.1985,-2.1628,1.0022;1.7709,-3.0233,.9127; 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/ CONF19 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 46 644.5893565623 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) -0.0203502508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429629 0.000000 1.439287 2.311240 0.000000 1.417665 2.313099 2.298135 0.000000 1.437508 2.325440 2.390582 2.377478 0.000000 1.999975 3.169760 2.706755 2.530900 0.964323 0.000000 3.545254 3.788139 3.211142 4.917268 3.110395 3.557439 0.000000 2.899810 3.116867 1.889516 4.089942 3.388269 3.866399 2.143203 0.000000 4.326919 4.045563 4.612804 5.679506 3.640671 4.312014 2.131707 3.812670 0.000000 3.843481 2.813997 3.961004 5.051641 4.187012 5.101064 3.329168 3.138670 2.958491 0.000000 2.958334 1.845620 3.260224 4.109536 3.430494 4.360695 3.288747 2.894551 3.127471 0.971840 0.000000 5.860230 4.946122 5.405965 6.909213 6.546656 7.362314 5.056639 4.129184 5.256888 2.785945 3.431422 0.000000 5.803620 5.097075 5.127351 6.869930 6.498508 7.235346 4.777575 3.686054 5.341898 3.163885 3.727382 0.964525 0.000000 4.096304 3.208303 4.337036 5.384931 4.095213 4.994121 3.010230 3.469517 2.105261 0.983184 1.554781 3.483090 3.823566 0.000000 5.071434 4.110657 4.766842 6.179680 5.675700 6.523789 4.327342 3.573295 4.386320 1.808178 2.491652 0.977771 1.533746 2.538409 0.000000 3.692938 3.693168 2.838397 4.967056 3.995821 4.529644 1.912961 0.971781 3.470298 2.901938 2.967803 3.651771 3.162416 3.128480 3.138919 0.000000 3.653105 3.285530 3.099756 4.963846 4.001613 4.702112 2.170148 1.525849 3.091544 1.950633 2.163342 2.962280 2.695706 2.262446 2.295480 0.975920 0.000000 3.606735 3.919644 3.605703 4.931395 2.794169 3.182640 0.977476 2.961451 1.772055 3.729077 3.604386 5.800820 5.621477 3.225394 4.995966 2.861427 2.988822 0.000000 2.747475 3.209273 2.989226 4.019228 1.814991 2.254157 1.533082 2.875815 2.213942 3.699230 3.322966 5.973928 5.844854 3.323386 5.119212 3.077962 3.157722 0.981824 0.000000 4.898386 4.344597 5.259173 6.221271 4.342617 5.099664 2.979762 4.404867 0.986781 2.771940 3.137637 5.021098 5.261724 1.795133 4.157849 3.981612 3.402386 2.748723 3.122100 0.000000 5.012773 4.420376 5.616537 6.230516 4.341172 5.095397 3.634482 5.045514 1.551309 3.246646 3.444141 5.700532 6.028696 2.307394 4.797585 4.752323 4.155210 3.208869 3.382682 0.965077 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:1.9723,-.459,-.2143;.9818,-.7756,-1.1953;1.5298,-1.0157,1.0371;3.1794,-1.1172,-.5598;2.1148,.9703,-.1581;2.8895,1.2238,.3572;-.471,1.4525,1.5019;-.2117,-.6673,1.6819;-1.1921,2.4921,-.2137;-1.7847,-.2954,-1.0086;-.8383,-.4749,-1.1374;-3.6336,-2.1615,-.0811;-3.449,-2.2283,.8632;-1.872,.6831,-1.0489;-2.9862,-1.5058,-.408;-1.1109,-.3231,1.8139;-1.4992,-.3678,.9197;-.0357,2.2317,1.1035;.7409,1.841,.6472;-1.8892,2.4729,-.9119;-1.4778,2.8636,-1.6926; 0.9617289 0.5516742 0.4577967 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= 2.17D-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 -783.143716448779 -783.143716449 1 7.806424040642e+02 -3.161454321214e+03 9.530901507976e+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. PT61.800S Wed Jun 28 09:31:41 2023 -24.64078 -24.63623 -24.63262 -19.12109 -19.11961 -19.11809 -19.11379 -19.11269 -19.11100 -6.84726 -1.18995 -1.14854 -1.14342 -1.02000 -1.00834 -1.00698 -1.00096 -0.99626 -0.98965 -0.56964 -0.53460 -0.53165 -0.52658 -0.52357 -0.51905 -0.51220 -0.49199 -0.48763 -0.42770 -0.42296 -0.41436 -0.41273 -0.40541 -0.39732 -0.39363 -0.38452 -0.38075 -0.37313 -0.36248 -0.35066 -0.32246 -0.32144 -0.31713 -0.31503 -0.31262 -0.31089 -0.00152 0.02325 0.03143 0.03614 0.06368 0.07544 0.08925 0.10189 0.11004 0.13024 0.13595 0.14117 0.14576 0.15032 0.15799 0.16146 0.16970 0.17409 0.18136 0.19775 0.20176 0.20725 0.21396 0.21694 0.22359 0.23328 0.23715 0.24398 0.24914 0.25419 0.26271 0.26676 0.27397 0.27519 0.28400 0.28713 0.29211 0.29731 0.30199 0.31119 0.31685 0.32011 0.32811 0.35550 0.35807 0.38286 0.39637 0.40418 0.42663 0.44758 0.46746 0.48097 0.49921 0.50389 0.51282 0.52661 0.53463 0.55111 0.55749 0.56477 0.58121 0.58958 0.59710 0.60316 0.62280 0.64842 0.66518 0.67000 0.68093 0.75911 0.94959 0.95750 0.95991 0.97263 0.98231 0.99550 0.99908 1.00786 1.01660 1.02782 1.05274 1.06460 1.07091 1.07463 1.10154 1.10895 1.11984 1.13720 1.15218 1.17078 1.22748 1.24356 1.25541 1.27070 1.29649 1.31250 1.31800 1.32869 1.33557 1.34336 1.36189 1.36471 1.36921 1.38053 1.38791 1.40072 1.40478 1.41428 1.42501 1.43573 1.44162 1.44824 1.46003 1.48356 1.50001 1.52054 1.54231 1.54682 1.56998 1.60049 1.61445 1.64752 1.66962 1.67978 1.73449 1.73703 1.75990 1.76620 1.79995 1.82775 1.95157 1.98465 2.03602 2.04542 2.05619 2.08585 2.18333 2.22113 2.22327 2.25912 2.26947 2.31253 2.34013 2.38961 2.40142 2.42204 2.47239 2.49255 2.61300 2.63669 2.66027 2.69430 2.70237 2.71851 2.74669 2.75932 2.78411 2.82924 3.07162 3.08490 3.09599 3.10696 3.11954 3.12964 3.13946 3.15402 3.15644 3.16149 3.17160 3.20391 3.23807 3.31167 3.33254 3.33940 3.35578 3.38105 3.51887 3.67748 3.69644 3.71257 3.76706 3.78937 3.80498 3.80594 3.81364 3.83916 3.84997 3.85285 3.86537 3.88152 3.90605 3.90927 3.93930 3.94567 3.95246 3.95858 3.98308 4.09948 4.21190 4.23334 4.35234 4.64915 4.66188 4.94266 5.01825 5.02984 5.06056 5.07590 5.08861 5.30605 5.33638 5.35488 5.39967 5.46923 5.49360 5.56515 5.64803 5.67088 5.72005 5.73828 5.75173 6.29682 6.31184 6.34619 6.37519 6.42020 6.45431 6.47736 6.61571 6.65655 14.54392 49.87526 49.88842 49.90974 49.92976 49.93821 49.96028 66.82938 66.84206 66.85407 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 1.006825 -0.491086 -0.494291 -0.471812 -0.795325 0.320979 0.360382 0.323954 0.420699 -0.789793 0.345467 -0.729786 0.313789 0.428403 0.408573 -0.694780 0.348168 -0.799163 0.421444 -0.747239 0.314593 -1.00000 2.1302 4.0277 0.2527 4.5633 -104.1008 -81.3096 -71.5917 2.0203 1.4376 -10.9383 -18.4334 4.3577 14.0757 2.0203 1.4376 -10.9383 88.0448 -1.3739 -21.3741 34.7332 63.7475 41.9103 1.1312 6.0386 -12.4541 17.6038 -2204.3214 -976.4640 -451.2008 -70.8510 -40.3401 -44.4129 -102.9986 24.4453 -38.2259 -598.8011 -361.7193 -200.6993 -44.5115 -25.3401 -8.1075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF19 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1437164 RMSD=9.803e-09 Dipole=-0.5767006,-0.8937205,1.4463601 Quadrupole=-13.9774512,15.6397928,-1.6623416,0.0744034,0.3772053,1.3905477 PG=C01 [X(B1F3H11O6)] 0 -1.9637391793 0.1441418232 -0.1587263321 0 -1.139605983 -0.4325566307 -1.1746311577 0 -1.4812758631 1.4792664049 0.078375696 0 -3.2851310885 0.2610089016 -0.6587665794 0 -1.8843008377 -0.6833768657 1.0140190528 0 -2.5542491895 -0.4358226452 1.6619432843 0 0.9035766715 0.3609071017 1.9149988944 0 0.350518486 1.7930099135 0.4194970029 0 1.5888646114 -1.6267586614 1.5632344239 0 1.6717255793 -0.553685995 -1.1925450216 0 0.7009162094 -0.5544886522 -1.2372761873 0 3.3074740392 1.3343515993 -2.4258859369 0 3.2146170212 2.1222603817 -1.8773548927 0 1.8997055942 -1.1810665587 -0.4706932456 0 2.7347802202 0.6701491413 -1.9935754871 0 1.2998171519 1.69550234 0.6030269353 0 1.5815520596 1.0169737126 -0.0393473157 0 0.5504575395 -0.4334571474 2.3619340765 0 -0.3191814841 -0.5638087096 1.9252251773 0 2.1985435588 -2.1627569175 1.0022224983 0 1.7708922084 -3.023264897 0.912700328 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:-1.9637,.1441,-.1587;-1.1396,-.4326,-1.1746;-1.4813,1.4793,.0784;-3.2851,.261,-.6588;-1.8843,-.6834,1.014;-2.5542,-.4358,1.6619;.9036,.3609,1.915;.3505,1.793,.4195;1.5889,-1.6268,1.5632;1.6717,-.5537,-1.1925;.7009,-.5545,-1.2373;3.3075,1.3344,-2.4259;3.2146,2.1223,-1.8774;1.8997,-1.1811,-.4707;2.7348,.6701,-1.9936;1.2998,1.6955,.603;1.5816,1.017,-.0393;.5505,-.4335,2.3619;-.3192,-.5638,1.9252;2.1985,-2.1628,1.0022;1.7709,-3.0233,.9127; 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/ CONF19 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 46 644.5893565623 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) -0.0203502508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429629 0.000000 1.439287 2.311240 0.000000 1.417665 2.313099 2.298135 0.000000 1.437508 2.325440 2.390582 2.377478 0.000000 1.999975 3.169760 2.706755 2.530900 0.964323 0.000000 3.545254 3.788139 3.211142 4.917268 3.110395 3.557439 0.000000 2.899810 3.116867 1.889516 4.089942 3.388269 3.866399 2.143203 0.000000 4.326919 4.045563 4.612804 5.679506 3.640671 4.312014 2.131707 3.812670 0.000000 3.843481 2.813997 3.961004 5.051641 4.187012 5.101064 3.329168 3.138670 2.958491 0.000000 2.958334 1.845620 3.260224 4.109536 3.430494 4.360695 3.288747 2.894551 3.127471 0.971840 0.000000 5.860230 4.946122 5.405965 6.909213 6.546656 7.362314 5.056639 4.129184 5.256888 2.785945 3.431422 0.000000 5.803620 5.097075 5.127351 6.869930 6.498508 7.235346 4.777575 3.686054 5.341898 3.163885 3.727382 0.964525 0.000000 4.096304 3.208303 4.337036 5.384931 4.095213 4.994121 3.010230 3.469517 2.105261 0.983184 1.554781 3.483090 3.823566 0.000000 5.071434 4.110657 4.766842 6.179680 5.675700 6.523789 4.327342 3.573295 4.386320 1.808178 2.491652 0.977771 1.533746 2.538409 0.000000 3.692938 3.693168 2.838397 4.967056 3.995821 4.529644 1.912961 0.971781 3.470298 2.901938 2.967803 3.651771 3.162416 3.128480 3.138919 0.000000 3.653105 3.285530 3.099756 4.963846 4.001613 4.702112 2.170148 1.525849 3.091544 1.950633 2.163342 2.962280 2.695706 2.262446 2.295480 0.975920 0.000000 3.606735 3.919644 3.605703 4.931395 2.794169 3.182640 0.977476 2.961451 1.772055 3.729077 3.604386 5.800820 5.621477 3.225394 4.995966 2.861427 2.988822 0.000000 2.747475 3.209273 2.989226 4.019228 1.814991 2.254157 1.533082 2.875815 2.213942 3.699230 3.322966 5.973928 5.844854 3.323386 5.119212 3.077962 3.157722 0.981824 0.000000 4.898386 4.344597 5.259173 6.221271 4.342617 5.099664 2.979762 4.404867 0.986781 2.771940 3.137637 5.021098 5.261724 1.795133 4.157849 3.981612 3.402386 2.748723 3.122100 0.000000 5.012773 4.420376 5.616537 6.230516 4.341172 5.095397 3.634482 5.045514 1.551309 3.246646 3.444141 5.700532 6.028696 2.307394 4.797585 4.752323 4.155210 3.208869 3.382682 0.965077 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:1.9723,-.459,-.2143;.9818,-.7756,-1.1953;1.5298,-1.0157,1.0371;3.1794,-1.1172,-.5598;2.1148,.9703,-.1581;2.8895,1.2238,.3572;-.471,1.4525,1.5019;-.2117,-.6673,1.6819;-1.1921,2.4921,-.2137;-1.7847,-.2954,-1.0086;-.8383,-.4749,-1.1374;-3.6336,-2.1615,-.0811;-3.449,-2.2283,.8632;-1.872,.6831,-1.0489;-2.9862,-1.5058,-.408;-1.1109,-.3231,1.8139;-1.4992,-.3678,.9197;-.0357,2.2317,1.1035;.7409,1.841,.6472;-1.8892,2.4729,-.9119;-1.4778,2.8636,-1.6926; 0.9617289 0.5516742 0.4577967 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= 2.17D-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 -783.143716448779 -783.143716449 1 7.806424040641e+02 -3.161454321214e+03 9.530901507976e+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. PT1014.700S Wed Jun 28 09:34:05 2023 -24.64078 -24.63623 -24.63262 -19.12109 -19.11961 -19.11809 -19.11379 -19.11269 -19.11100 -6.84726 -1.18995 -1.14854 -1.14342 -1.02000 -1.00834 -1.00698 -1.00096 -0.99626 -0.98965 -0.56964 -0.53460 -0.53165 -0.52658 -0.52357 -0.51905 -0.51220 -0.49199 -0.48763 -0.42770 -0.42296 -0.41436 -0.41273 -0.40541 -0.39732 -0.39363 -0.38452 -0.38075 -0.37313 -0.36248 -0.35066 -0.32246 -0.32144 -0.31713 -0.31503 -0.31262 -0.31089 -0.00152 0.02325 0.03143 0.03614 0.06368 0.07544 0.08925 0.10189 0.11004 0.13024 0.13595 0.14117 0.14576 0.15032 0.15799 0.16146 0.16970 0.17409 0.18136 0.19775 0.20176 0.20725 0.21396 0.21694 0.22359 0.23328 0.23715 0.24398 0.24914 0.25419 0.26271 0.26676 0.27397 0.27519 0.28400 0.28713 0.29211 0.29731 0.30199 0.31119 0.31685 0.32011 0.32811 0.35550 0.35807 0.38286 0.39637 0.40418 0.42663 0.44758 0.46746 0.48097 0.49921 0.50389 0.51282 0.52661 0.53463 0.55111 0.55749 0.56477 0.58121 0.58958 0.59710 0.60316 0.62280 0.64842 0.66518 0.67000 0.68093 0.75911 0.94959 0.95750 0.95991 0.97263 0.98231 0.99550 0.99908 1.00786 1.01660 1.02782 1.05274 1.06460 1.07091 1.07463 1.10154 1.10895 1.11984 1.13720 1.15218 1.17078 1.22748 1.24356 1.25541 1.27070 1.29649 1.31250 1.31800 1.32869 1.33557 1.34336 1.36189 1.36471 1.36921 1.38053 1.38791 1.40072 1.40478 1.41428 1.42501 1.43573 1.44162 1.44824 1.46003 1.48356 1.50001 1.52054 1.54231 1.54682 1.56998 1.60049 1.61445 1.64752 1.66962 1.67978 1.73449 1.73703 1.75990 1.76620 1.79995 1.82775 1.95157 1.98465 2.03602 2.04542 2.05619 2.08585 2.18333 2.22113 2.22327 2.25912 2.26947 2.31253 2.34013 2.38961 2.40142 2.42204 2.47239 2.49255 2.61300 2.63669 2.66027 2.69430 2.70237 2.71851 2.74669 2.75932 2.78411 2.82924 3.07162 3.08490 3.09599 3.10696 3.11954 3.12964 3.13946 3.15402 3.15644 3.16149 3.17160 3.20391 3.23807 3.31167 3.33254 3.33940 3.35578 3.38105 3.51887 3.67748 3.69644 3.71257 3.76706 3.78937 3.80498 3.80594 3.81364 3.83916 3.84997 3.85285 3.86537 3.88152 3.90605 3.90927 3.93930 3.94567 3.95246 3.95858 3.98308 4.09948 4.21190 4.23334 4.35234 4.64915 4.66188 4.94266 5.01825 5.02984 5.06056 5.07590 5.08861 5.30605 5.33638 5.35488 5.39967 5.46923 5.49360 5.56515 5.64803 5.67088 5.72005 5.73828 5.75173 6.29682 6.31184 6.34619 6.37519 6.42020 6.45431 6.47736 6.61571 6.65655 14.54392 49.87526 49.88842 49.90974 49.92976 49.93821 49.96028 66.82938 66.84206 66.85407 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 1.006825 -0.491086 -0.494291 -0.471812 -0.795325 0.320979 0.360382 0.323954 0.420699 -0.789793 0.345467 -0.729786 0.313789 0.428403 0.408573 -0.694780 0.348168 -0.799163 0.421444 -0.747239 0.314593 -1.00000 2.1302 4.0277 0.2527 4.5633 -104.1008 -81.3096 -71.5917 2.0203 1.4376 -10.9383 -18.4334 4.3577 14.0757 2.0203 1.4376 -10.9383 88.0448 -1.3739 -21.3741 34.7332 63.7475 41.9103 1.1312 6.0386 -12.4541 17.6038 -2204.3214 -976.4640 -451.2008 -70.8510 -40.3401 -44.4129 -102.9986 24.4453 -38.2259 -598.8011 -361.7193 -200.6993 -44.5115 -25.3401 -8.1075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF19 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1437164 RMSD=9.803e-09 Dipole=-0.5767006,-0.8937205,1.4463601 Quadrupole=-13.9774512,15.6397928,-1.6623416,0.0744034,0.3772053,1.3905477 PG=C01 [X(B1F3H11O6)] 0 -1.9637391793 0.1441418232 -0.1587263321 0 -1.139605983 -0.4325566307 -1.1746311577 0 -1.4812758631 1.4792664049 0.078375696 0 -3.2851310885 0.2610089016 -0.6587665794 0 -1.8843008377 -0.6833768657 1.0140190528 0 -2.5542491895 -0.4358226452 1.6619432843 0 0.9035766715 0.3609071017 1.9149988944 0 0.350518486 1.7930099135 0.4194970029 0 1.5888646114 -1.6267586614 1.5632344239 0 1.6717255793 -0.553685995 -1.1925450216 0 0.7009162094 -0.5544886522 -1.2372761873 0 3.3074740392 1.3343515993 -2.4258859369 0 3.2146170212 2.1222603817 -1.8773548927 0 1.8997055942 -1.1810665587 -0.4706932456 0 2.7347802202 0.6701491413 -1.9935754871 0 1.2998171519 1.69550234 0.6030269353 0 1.5815520596 1.0169737126 -0.0393473157 0 0.5504575395 -0.4334571474 2.3619340765 0 -0.3191814841 -0.5638087096 1.9252251773 0 2.1985435588 -2.1627569175 1.0022224983 0 1.7708922084 -3.023264897 0.912700328 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:-1.9637,.1441,-.1587;-1.1396,-.4326,-1.1746;-1.4813,1.4793,.0784;-3.2851,.261,-.6588;-1.8843,-.6834,1.014;-2.5542,-.4358,1.6619;.9036,.3609,1.915;.3505,1.793,.4195;1.5889,-1.6268,1.5632;1.6717,-.5537,-1.1925;.7009,-.5545,-1.2373;3.3075,1.3344,-2.4259;3.2146,2.1223,-1.8774;1.8997,-1.1811,-.4707;2.7348,.6701,-1.9936;1.2998,1.6955,.603;1.5816,1.017,-.0393;.5505,-.4335,2.3619;-.3192,-.5638,1.9252;2.1985,-2.1628,1.0022;1.7709,-3.0233,.9127; 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/ CONF19 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 46 644.5893565623 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) -0.0203502508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429629 0.000000 1.439287 2.311240 0.000000 1.417665 2.313099 2.298135 0.000000 1.437508 2.325440 2.390582 2.377478 0.000000 1.999975 3.169760 2.706755 2.530900 0.964323 0.000000 3.545254 3.788139 3.211142 4.917268 3.110395 3.557439 0.000000 2.899810 3.116867 1.889516 4.089942 3.388269 3.866399 2.143203 0.000000 4.326919 4.045563 4.612804 5.679506 3.640671 4.312014 2.131707 3.812670 0.000000 3.843481 2.813997 3.961004 5.051641 4.187012 5.101064 3.329168 3.138670 2.958491 0.000000 2.958334 1.845620 3.260224 4.109536 3.430494 4.360695 3.288747 2.894551 3.127471 0.971840 0.000000 5.860230 4.946122 5.405965 6.909213 6.546656 7.362314 5.056639 4.129184 5.256888 2.785945 3.431422 0.000000 5.803620 5.097075 5.127351 6.869930 6.498508 7.235346 4.777575 3.686054 5.341898 3.163885 3.727382 0.964525 0.000000 4.096304 3.208303 4.337036 5.384931 4.095213 4.994121 3.010230 3.469517 2.105261 0.983184 1.554781 3.483090 3.823566 0.000000 5.071434 4.110657 4.766842 6.179680 5.675700 6.523789 4.327342 3.573295 4.386320 1.808178 2.491652 0.977771 1.533746 2.538409 0.000000 3.692938 3.693168 2.838397 4.967056 3.995821 4.529644 1.912961 0.971781 3.470298 2.901938 2.967803 3.651771 3.162416 3.128480 3.138919 0.000000 3.653105 3.285530 3.099756 4.963846 4.001613 4.702112 2.170148 1.525849 3.091544 1.950633 2.163342 2.962280 2.695706 2.262446 2.295480 0.975920 0.000000 3.606735 3.919644 3.605703 4.931395 2.794169 3.182640 0.977476 2.961451 1.772055 3.729077 3.604386 5.800820 5.621477 3.225394 4.995966 2.861427 2.988822 0.000000 2.747475 3.209273 2.989226 4.019228 1.814991 2.254157 1.533082 2.875815 2.213942 3.699230 3.322966 5.973928 5.844854 3.323386 5.119212 3.077962 3.157722 0.981824 0.000000 4.898386 4.344597 5.259173 6.221271 4.342617 5.099664 2.979762 4.404867 0.986781 2.771940 3.137637 5.021098 5.261724 1.795133 4.157849 3.981612 3.402386 2.748723 3.122100 0.000000 5.012773 4.420376 5.616537 6.230516 4.341172 5.095397 3.634482 5.045514 1.551309 3.246646 3.444141 5.700532 6.028696 2.307394 4.797585 4.752323 4.155210 3.208869 3.382682 0.965077 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:1.9723,-.459,-.2143;.9818,-.7756,-1.1953;1.5298,-1.0157,1.0371;3.1794,-1.1172,-.5598;2.1148,.9703,-.1581;2.8895,1.2238,.3572;-.471,1.4525,1.5019;-.2117,-.6673,1.6819;-1.1921,2.4921,-.2137;-1.7847,-.2954,-1.0086;-.8383,-.4749,-1.1374;-3.6336,-2.1615,-.0811;-3.449,-2.2283,.8632;-1.872,.6831,-1.0489;-2.9862,-1.5058,-.408;-1.1109,-.3231,1.8139;-1.4992,-.3678,.9197;-.0357,2.2317,1.1035;.7409,1.841,.6472;-1.8892,2.4729,-.9119;-1.4778,2.8636,-1.6926; 0.9617289 0.5516742 0.4577967 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= 5.64D-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 -783.147985650484 -783.180892206173 -0.032906555689 -783.181056362643 -0.000164156471 -783.181210812522 -0.000154449879 -783.181219310500 -0.000008497978 -783.181220214379 -0.000000903879 -783.181220231918 -0.000000017538 -783.181220241203 -0.000000009285 -783.181220241254 -0.000000000051 -783.181220241 9 7.805267012198e+02 -3.161750116513e+03 9.534641451482e+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. PT1073.600S Wed Jun 28 09:36:20 2023 -24.63897 -24.63429 -24.63080 -19.12077 -19.11916 -19.11768 -19.11392 -19.11223 -19.10901 -6.83712 -1.18628 -1.14566 -1.14045 -1.01868 -1.00693 -1.00550 -0.99917 -0.99460 -0.98783 -0.56628 -0.53312 -0.52957 -0.52505 -0.52224 -0.51748 -0.50976 -0.48912 -0.48468 -0.42655 -0.42232 -0.41389 -0.41184 -0.40478 -0.39688 -0.39349 -0.38393 -0.38015 -0.37274 -0.36164 -0.34958 -0.32252 -0.32156 -0.31712 -0.31562 -0.31264 -0.31022 -0.00202 0.02253 0.03060 0.03557 0.06182 0.07376 0.08750 0.10017 0.10721 0.12634 0.13371 0.13731 0.14140 0.14643 0.15402 0.15868 0.16696 0.16734 0.17829 0.19045 0.19749 0.20240 0.20789 0.21280 0.22020 0.22764 0.23243 0.23639 0.24045 0.24393 0.24932 0.25879 0.26204 0.26529 0.27541 0.27895 0.28096 0.28749 0.29199 0.29589 0.30039 0.31120 0.31867 0.34389 0.34819 0.36561 0.37738 0.40054 0.41046 0.41802 0.43317 0.43959 0.44539 0.45522 0.46991 0.48171 0.48602 0.50307 0.51561 0.52732 0.53310 0.54389 0.55430 0.55748 0.56756 0.57453 0.59604 0.60557 0.61072 0.62353 0.63691 0.64065 0.65574 0.65869 0.67290 0.68496 0.69024 0.70902 0.71978 0.73026 0.73675 0.74924 0.75320 0.76206 0.77163 0.78601 0.82464 0.83714 0.85147 0.86369 0.87743 0.88925 0.89147 0.89759 0.93054 0.93972 0.95156 0.95482 0.97224 0.97542 0.98027 0.98337 0.99582 1.01008 1.01191 1.02471 1.02984 1.03307 1.04798 1.05631 1.06307 1.07222 1.08015 1.09812 1.10401 1.10941 1.13307 1.14073 1.14471 1.15144 1.16607 1.17307 1.17785 1.18408 1.20906 1.21084 1.21441 1.23190 1.23990 1.24793 1.25781 1.27243 1.28941 1.30356 1.31080 1.31242 1.32740 1.33867 1.34803 1.34947 1.35563 1.37248 1.37837 1.37992 1.40393 1.41724 1.42437 1.43698 1.44246 1.45987 1.48351 1.49170 1.49732 1.51940 1.52552 1.56069 1.56261 1.57890 1.58861 1.61311 1.61957 1.62689 1.63481 1.65445 1.67201 1.69960 1.71088 1.72557 1.72882 1.75338 1.76718 1.77979 1.79889 1.82833 1.86742 1.87922 1.89879 1.94231 1.95979 2.00505 2.02710 2.05034 2.08903 2.09495 2.15522 2.19429 2.22135 2.23170 2.25598 2.28447 2.30328 2.31768 2.33464 2.38903 2.48940 2.54987 2.59001 2.67259 2.67968 2.68495 2.71453 2.72991 2.73803 2.78194 2.80408 2.80891 2.83650 2.83953 2.87991 2.92245 2.93850 2.97928 3.02925 3.11361 3.12391 3.15304 3.16268 3.20301 3.21778 3.23774 3.24812 3.26211 3.29632 3.31418 3.32349 3.35098 3.36532 3.38090 3.39155 3.42372 3.43175 3.44438 3.47862 3.48285 3.49174 3.50022 3.51318 3.53396 3.56213 3.57171 3.60349 3.64693 3.67851 3.76899 3.79951 3.84711 3.87651 3.89776 3.91828 3.98160 3.98987 4.03460 4.09364 4.10758 4.12862 4.14503 4.16545 4.17463 4.18546 4.22130 4.24616 4.25141 4.31455 4.32981 4.36172 4.37784 4.39925 4.63401 4.65261 4.65533 4.66032 4.66798 4.67986 4.68643 4.71347 4.72597 4.74134 4.74589 4.76064 4.78030 4.80032 4.81659 4.85848 4.87241 4.88243 4.88773 4.90942 4.92022 4.93110 4.95285 4.97267 5.00046 5.00130 5.02398 5.02611 5.03732 5.04005 5.05593 5.06478 5.07846 5.09681 5.16385 5.16971 5.18146 5.19713 5.21767 5.24077 5.25626 5.25806 5.28206 5.29308 5.30312 5.33233 5.33913 5.34405 5.36294 5.37706 5.38110 5.39624 5.40458 5.41608 5.43823 5.47358 5.48251 5.48992 5.53618 5.55178 5.58726 5.58965 5.60190 5.60525 5.62340 5.63119 5.63492 5.66326 5.70638 5.72528 5.73799 5.78518 5.79284 5.81064 5.82484 5.83711 5.88858 5.93097 5.98979 6.07527 6.42275 6.43211 6.47710 6.49700 6.52395 6.57400 6.65448 6.66003 6.66211 6.66371 6.68618 6.70847 6.71856 6.74947 6.82376 6.85756 6.87375 6.91777 6.93999 6.95524 6.97238 6.99178 7.00150 7.02333 7.05057 7.05560 7.06465 7.09650 7.10009 7.11824 7.13676 7.15698 7.22141 7.32579 7.36252 7.39259 7.41490 7.42952 7.64366 8.05140 8.06867 14.32460 14.34980 14.36445 14.37226 14.37457 14.38633 14.39160 14.39758 14.40397 14.41049 14.41385 14.44099 14.45234 14.46936 14.47792 14.48708 14.54548 14.58443 14.64018 14.65500 14.68329 14.69564 14.72129 14.74437 14.98562 15.06543 15.09158 15.09214 15.10013 15.10523 15.98968 19.33792 19.35215 19.36553 19.36973 19.37871 19.39860 19.40733 19.41460 19.44135 19.46698 19.52655 19.56590 19.59399 19.62988 19.65211 50.00867 50.01824 50.04847 50.06552 50.08547 50.17690 66.98717 67.06168 67.06713 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 1.332779 -0.539746 -0.521743 -0.572959 -0.953837 0.289449 0.368971 0.356071 0.485218 -0.805520 0.366468 -0.784534 0.303432 0.446939 0.471636 -0.777997 0.402279 -0.848305 0.487928 -0.793686 0.287157 -1.00000 1.7602 3.9680 0.2384 4.3475 -102.4112 -80.4354 -70.8512 2.1103 1.5980 -10.4301 -17.8452 4.1305 13.7147 2.1103 1.5980 -10.4301 81.0521 -1.2559 -20.1412 32.4203 61.4952 40.0308 0.2547 5.8971 -12.1742 16.6564 -2171.9654 -968.2111 -446.7737 -62.1325 -33.5171 -41.4052 -97.6796 22.3871 -37.2615 -586.4150 -358.3594 -198.8877 -41.8034 -22.9091 -7.7647 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF19water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1812202 RMSD=5.388e-09 Dipole=-0.4376556,-0.8826318,1.3981999 Quadrupole=-13.5938023,15.0424153,-1.448613,0.0389149,0.20946,1.4461695 PG=C01[X(B1F3H11O6)] 0 -1.9637391793 0.1441418232 -0.1587263321 0 -1.139605983 -0.4325566307 -1.1746311577 0 -1.4812758631 1.4792664049 0.078375696 0 -3.2851310885 0.2610089016 -0.6587665794 0 -1.8843008377 -0.6833768657 1.0140190528 0 -2.5542491895 -0.4358226452 1.6619432843 0 0.9035766715 0.3609071017 1.9149988944 0 0.350518486 1.7930099135 0.4194970029 0 1.5888646114 -1.6267586614 1.5632344239 0 1.6717255793 -0.553685995 -1.1925450216 0 0.7009162094 -0.5544886522 -1.2372761873 0 3.3074740392 1.3343515993 -2.4258859369 0 3.2146170212 2.1222603817 -1.8773548927 0 1.8997055942 -1.1810665587 -0.4706932456 0 2.7347802202 0.6701491413 -1.9935754871 0 1.2998171519 1.69550234 0.6030269353 0 1.5815520596 1.0169737126 -0.0393473157 0 0.5504575395 -0.4334571474 2.3619340765 0 -0.3191814841 -0.5638087096 1.9252251773 0 2.1985435588 -2.1627569175 1.0022224983 0 1.7708922084 -3.023264897 0.912700328