Gaussian 16 GINC-CIBELES2-079 LAMSABHI Optimization acidity/ CONF46 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9841,-.0326,.0792;-3.0512,.6351,-.5608;-1.5255,.8277,1.1192;-2.4789,-1.2082,.6625;-.9271,-.3713,-.8357;-.4175,.4271,-1.0898;.7985,-2.8241,.1549;2.9379,.6352,-.1836;.2447,.3515,2.084;3.2327,-.8921,-1.1845;2.8723,-.5975,-2.0265;.507,1.9457,-1.316;1.2707,1.7814,-.7147;2.4864,-1.3588,-.7556;-.0561,2.5516,-.8245;2.5955,1.3913,.3322;2.1152,.9688,1.0704;1.0587,-1.8976,.156;.2994,-1.3995,-.2356;1.1097,-.0317,2.275;1.134,-.8145,1.6965; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141442/Gau-4774.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141442/" 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/ CONF46 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 R22 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 13 14 16 17 18 18 20 2 3 4 5 6 19 12 18 10 16 20 11 14 13 15 16 18 17 20 19 21 21 1.4121 1.4255 1.4025 1.4384 0.9807 1.7092 1.7922 0.9623 1.8496 0.9772 0.965 0.9621 0.9791 0.9858 0.9622 1.733 1.7776 0.9767 1.861 0.9889 1.8847 0.9736 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 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 2 2 2 3 3 4 1 1 6 8 8 11 6 6 13 8 8 13 7 7 7 14 14 19 9 9 17 18 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 21 3 4 5 4 5 5 6 19 19 11 14 14 13 15 15 13 17 17 14 19 21 19 21 21 17 21 21 20 106.762 108.5536 112.2359 108.4181 111.6986 109.0496 110.7928 116.468 101.9953 99.2717 92.0101 104.1114 100.4556 99.629 104.2867 97.0735 103.686 100.2533 120.5564 106.077 124.4088 105.1208 102.2878 93.7229 98.2092 102.948 91.9571 161.2053 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 10 12 10 16 5 5 10 12 10 16 5 6 8 13 14 17 19 6 8 13 14 17 19 12 16 16 18 20 18 12 16 16 18 20 18 3 1 3 12 2 8 3 1 3 12 2 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.6028 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 168.6185 178.7458 170.9735 174.8553 174.058 177.2319 180.3527 176.718 186.4565 172.0992 176.5513 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 4 4 1 1 19 19 1 1 1 6 6 6 11 11 14 14 8 8 8 11 11 11 6 6 15 15 8 8 13 13 7 14 19 9 17 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 20 20 5 5 5 5 5 5 12 12 12 12 18 18 18 18 18 18 16 16 16 16 18 18 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 21 6 19 6 19 6 19 13 15 13 15 7 14 21 7 14 21 13 17 13 17 7 19 21 7 19 21 8 17 8 17 9 21 9 21 20 20 20 18 18 73.6206 -170.4414 -46.2476 69.6904 -166.0589 -50.1209 100.6642 -5.2233 -21.7255 -127.6131 81.5543 -148.3057 -45.6027 -159.2193 -29.0793 73.6237 26.2081 126.9143 -77.8659 22.8403 -167.7463 71.7424 -24.2929 93.9383 -26.573 -122.6083 64.4626 -40.5976 166.9937 61.9335 -120.4214 -17.4839 -22.0244 80.9131 -151.2475 67.5064 -38.8557 54.683 -44.2022 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|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 448 296 658.0268174320 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= 1.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00150 0.00277 0.00483 0.00585 0.00626 0.00797 0.00972 0.01035 0.01396 0.01889 0.02043 0.02339 0.02561 0.03656 0.03882 0.04234 0.04687 0.05046 0.05399 0.05722 0.05892 0.06060 0.06226 0.06401 0.06798 0.06885 0.07466 0.07727 0.08397 0.08513 0.08948 0.09372 0.10306 0.11184 0.11534 0.12205 0.15795 0.19366 0.24365 0.25066 0.32715 0.36615 0.38230 0.44182 0.45105 0.47776 0.48457 0.49040 0.49757 0.50963 0.52604 0.53834 0.55002 0.55042 0.56113 0.59790 -1.35529405e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A33 A34 A35 A36 A37 A38 A39 A40 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.69559 2.73916 2.67981 2.70669 1.85460 3.24441 3.40655 1.82314 3.48608 1.85262 1.83869 1.82358 1.85701 1.86501 1.82377 3.34026 3.37061 1.85338 3.49934 1.87368 3.56181 1.84638 1.85370 1.89675 1.96693 1.88033 1.95449 1.90855 1.94915 2.02325 1.85572 1.91209 1.63891 1.83358 1.73236 1.86549 1.83412 1.73196 1.80506 1.75540 2.13854 1.85668 2.19527 1.89535 1.70785 1.58336 1.76612 1.79598 1.62591 2.79119 3.12378 2.96667 3.10726 3.03183 3.06394 3.02143 3.06074 3.07163 3.02874 3.29936 2.96664 3.07360 1.16484 -2.98950 -0.92396 1.20489 -3.00680 -0.87796 1.69170 -0.20296 -0.50597 -2.40063 1.34313 -2.57438 -0.87779 -2.79490 -0.42922 1.26737 0.59229 2.36685 -1.26076 0.51379 -2.99838 1.07115 -0.53574 1.37052 -0.84314 -2.45003 1.22404 -0.60916 -3.13966 1.31032 -2.08175 -0.28245 -0.32720 1.47210 -2.43464 1.40127 -0.49912 0.82713 -0.95734 -0.00001 -0.00002 -0.00000 -0.00006 -0.00002 -0.00003 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00007 -0.00008 0.00000 -0.00013 -0.00010 -0.00001 -0.00009 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00000 0.00001 -0.00000 0.00021 -0.00002 -0.00002 -0.00006 0.00002 -0.00001 0.00006 0.00001 0.00000 0.00001 -0.00026 0.00041 0.00006 -0.00002 0.00027 0.00022 -0.00001 -0.00008 -0.00002 -0.00012 -0.00007 0.00008 -0.00018 0.00046 -0.00029 0.00020 -0.00010 -0.00003 -0.00006 0.00010 -0.00004 -0.00002 0.00007 -0.00000 0.00012 -0.00017 -0.00002 -0.00004 -0.00003 -0.00002 -0.00013 -0.00005 0.00025 -0.00008 0.00022 -0.00012 0.00019 -0.00014 -0.00051 -0.00066 -0.00033 -0.00048 0.00020 0.00057 0.00030 -0.00003 0.00034 0.00007 0.00041 0.00027 0.00036 0.00022 0.00045 -0.00011 -0.00027 -0.00001 -0.00057 -0.00073 0.00014 0.00019 0.00051 0.00056 -0.00021 -0.00026 -0.00031 -0.00037 -0.00005 0.00063 0.00015 -0.00044 -0.00031 0.00002 -0.00005 0.00007 -0.00017 -0.00004 -0.00053 0.00038 -0.00001 0.00017 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00025 0.00005 0.00015 -0.00001 -0.00004 -0.00005 0.00005 -0.00002 0.00008 -0.00002 0.00012 -0.00025 0.00002 0.00007 -0.00017 0.00000 -0.00007 0.00005 0.00001 0.00000 0.00002 -0.00028 -0.00002 -0.00001 -0.00010 0.00032 -0.00004 -0.00009 -0.00006 -0.00002 -0.00027 0.00019 0.00004 0.00009 -0.00012 -0.00015 0.00053 0.00001 -0.00004 0.00003 0.00014 -0.00020 0.00012 0.00019 0.00026 0.00019 0.00022 0.00015 0.00021 0.00014 0.00000 0.00001 0.00024 0.00024 -0.00024 -0.00009 -0.00014 -0.00020 -0.00005 -0.00010 -0.00018 -0.00045 -0.00014 -0.00041 0.00014 -0.00010 -0.00003 0.00013 -0.00011 -0.00004 -0.00006 -0.00004 -0.00006 -0.00003 -0.00007 -0.00012 -0.00004 -0.00010 0.00017 0.00037 0.00007 -0.00011 0.00002 0.00006 -0.00010 0.00014 -0.00025 -0.00004 -0.00066 0.00029 -0.00002 0.00008 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00006 0.00001 -0.00000 -0.00024 0.00005 0.00036 -0.00003 -0.00005 -0.00011 0.00006 -0.00003 0.00014 -0.00001 0.00012 -0.00024 -0.00024 0.00048 -0.00010 -0.00001 0.00020 0.00027 -0.00000 -0.00007 0.00001 -0.00039 -0.00009 0.00007 -0.00027 0.00078 -0.00033 0.00011 -0.00016 -0.00005 -0.00033 0.00029 0.00000 0.00007 -0.00005 -0.00015 0.00065 -0.00016 -0.00006 -0.00001 0.00011 -0.00022 -0.00001 0.00014 0.00051 0.00010 0.00044 0.00003 0.00041 -0.00001 -0.00051 -0.00065 -0.00010 -0.00024 -0.00005 0.00048 0.00016 -0.00023 0.00029 -0.00003 0.00023 -0.00018 0.00022 -0.00019 0.00058 -0.00021 -0.00030 0.00012 -0.00068 -0.00077 0.00008 0.00016 0.00045 0.00053 -0.00027 -0.00038 -0.00035 -0.00047 0.00012 0.00100 0.00022 -0.00055 -0.00029 2.69564 2.73906 2.67994 2.70644 1.85456 3.24375 3.40683 1.82312 3.48616 1.85259 1.83868 1.82356 1.85698 1.86499 1.82375 3.34032 3.37062 1.85338 3.49910 1.87373 3.56216 1.84635 1.85364 1.89664 1.96699 1.88030 1.95463 1.90854 1.94927 2.02300 1.85547 1.91256 1.63881 1.83356 1.73256 1.86576 1.83411 1.73189 1.80507 1.75501 2.13845 1.85675 2.19499 1.89612 1.70751 1.58348 1.76595 1.79593 1.62558 2.79148 3.12378 2.96673 3.10721 3.03168 3.06459 3.02127 3.06069 3.07162 3.02885 3.29914 2.96663 3.07374 1.16536 -2.98940 -0.92352 1.20492 -3.00640 -0.87796 1.69119 -0.20361 -0.50607 -2.40087 1.34309 -2.57390 -0.87763 -2.79513 -0.42893 1.26734 0.59252 2.36667 -1.26054 0.51360 -2.99780 1.07094 -0.53605 1.37063 -0.84381 -2.45080 1.22412 -0.60900 -3.13921 1.31085 -2.08202 -0.28284 -0.32755 1.47163 -2.43451 1.40227 -0.49890 0.82658 -0.95763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.001329 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.683617e-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 R22 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 13 14 16 17 18 18 20 2 3 4 5 6 19 12 18 10 16 20 11 14 13 15 16 18 17 20 19 21 21 1.4264 1.4495 1.4181 1.4323 0.9814 1.7169 1.8027 0.9648 1.8448 0.9804 0.973 0.965 0.9827 0.9869 0.9651 1.7676 1.7836 0.9808 1.8518 0.9915 1.8848 0.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A25 A26 A27 A28 2 2 2 3 3 4 1 1 6 8 8 11 6 6 13 8 8 13 7 7 7 14 14 19 9 9 17 18 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 21 3 4 5 4 5 5 6 19 19 11 14 14 13 15 15 13 17 17 14 19 21 19 21 21 17 21 21 20 106.2091 108.6759 112.6968 107.7353 111.9841 109.352 111.6781 115.9234 106.3246 109.5545 93.9027 105.0561 99.2567 106.8845 105.0872 99.2342 103.4226 100.5772 122.5294 106.3798 125.7795 108.5954 97.8523 90.7199 101.191 102.902 93.1576 159.9236 -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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 10 12 10 16 5 5 10 12 10 16 6 8 13 14 17 19 6 8 13 14 17 12 16 16 18 20 18 12 16 16 18 20 3 1 3 12 2 8 3 1 3 12 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9791 -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 = 0.0 169.9775 178.0328 173.7109 175.551 173.1149 175.3676 175.9915 173.5342 189.0395 169.976 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 1 1 19 19 1 1 1 6 6 6 11 11 14 14 8 8 8 11 11 11 6 6 15 15 8 8 13 13 7 14 19 9 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 20 5 5 5 5 5 5 12 12 12 12 18 18 18 18 18 18 16 16 16 16 18 18 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 6 19 6 19 6 19 13 15 13 15 7 14 21 7 14 21 13 17 13 17 7 19 21 7 19 21 8 17 8 17 9 21 9 21 20 20 20 18 66.7406 -171.2855 -52.9389 69.035 -172.2771 -50.3033 96.9274 -11.6286 -28.99 -137.546 76.956 -147.5009 -50.2935 -160.1357 -24.5926 72.6148 33.9359 135.6105 -72.2364 29.4383 -171.7945 61.3725 -30.6959 78.5247 -48.3082 -140.3767 70.1322 -34.9024 -179.8893 75.076 -119.2754 -16.1834 -18.7471 84.3449 -139.4945 80.287 -28.5974 47.391 -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|-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) -0.0214759870 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9841,-.0326,.0792;-3.0512,.6351,-.5608;-1.5255,.8277,1.1192;-2.4789,-1.2082,.6625;-.9271,-.3713,-.8357;-.4175,.4271,-1.0898;.7985,-2.8241,.1549;2.9379,.6352,-.1836;.2447,.3515,2.084;3.2327,-.8921,-1.1845;2.8723,-.5975,-2.0265;.507,1.9457,-1.316;1.2707,1.7814,-.7147;2.4864,-1.3588,-.7556;-.0561,2.5516,-.8245;2.5955,1.3912,.3322;2.1152,.9688,1.0704;1.0587,-1.8976,.156;.2994,-1.3995,-.2357;1.1097,-.0317,2.275;1.134,-.8144,1.6965; 0.000000 1.412105 0.000000 1.425489 2.277522 0.000000 1.402534 2.285063 2.294008 0.000000 1.438385 2.366486 2.370050 2.313643 0.000000 2.008017 2.694371 2.503560 3.161341 0.980665 0.000000 3.942242 5.224796 4.434725 3.689223 3.158339 3.687560 0.000000 4.974057 6.000990 4.653638 5.784103 4.046789 3.481850 4.081460 0.000000 3.022362 4.235416 2.071604 3.445512 3.228044 3.243092 3.756676 3.532129 0.000000 5.436008 6.496786 5.559183 6.011095 4.206713 3.882356 3.384048 1.849613 4.599701 0.000000 5.323306 6.225382 5.591701 6.019877 3.988048 3.570678 3.743903 2.218159 4.970046 0.962142 0.000000 3.473551 3.866372 3.363137 4.772500 2.766904 1.792205 4.999925 2.984794 3.764347 3.936917 3.545033 0.000000 3.809816 4.474021 3.477259 4.989388 3.078839 2.196596 4.710621 2.091751 3.306088 3.349235 3.153603 0.985798 0.000000 4.737171 5.888827 4.938676 5.166009 3.554335 3.425406 2.413512 2.122931 4.001650 0.979142 1.530949 3.892477 3.367524 0.000000 3.348409 3.565561 2.984720 4.713500 3.049968 2.171351 5.530651 3.612169 3.659318 4.775434 4.465155 0.962217 1.538121 4.664794 0.000000 4.802539 5.766709 4.233165 5.711045 4.108464 3.468452 4.585845 0.977219 3.110660 2.814219 3.097668 2.717702 1.733023 2.959355 3.117003 0.000000 4.334728 5.428096 3.643791 5.100182 3.832067 3.372636 4.118035 1.536432 2.215260 3.129841 3.552103 3.038971 2.135409 2.981523 3.287940 0.976731 0.000000 3.569688 4.880512 3.877254 3.639533 2.693748 3.022473 0.962305 3.172085 3.072167 2.744888 3.121389 4.152362 3.786617 1.777570 4.690419 3.634528 3.188887 0.000000 2.679932 3.933436 3.182201 2.926139 1.709249 2.140086 1.559192 3.332330 2.906866 3.124385 3.235760 3.521437 3.360243 2.248295 4.010570 3.658282 3.257600 0.988925 0.000000 3.793790 5.079253 3.003076 4.106349 3.733605 3.723502 3.519863 3.135582 0.965049 4.149131 4.682956 4.143418 3.500174 3.583404 4.199872 2.829621 1.860964 2.823916 2.971663 0.000000 3.598588 4.971190 3.178537 3.778563 3.294941 3.422332 2.555013 2.981682 1.516675 3.565196 4.114603 4.133596 3.545580 2.852722 4.370622 2.976983 2.129522 1.884741 2.184551 0.973614 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:-1.988,-.0294,-.1628;-3.012,.8561,-.5644;-1.6208,.3412,1.1638;-2.5103,-1.3306,-.1308;-.8603,.002,-1.0551;-.3433,.8264,-.9338;.8168,-2.6735,-.9894;2.9307,.5984,.2291;.0771,-.5097,1.9912;3.3204,-.4138,-1.2691;3.0211,.1961,-1.9504;.5759,2.2937,-.471;1.2939,1.8913,.0716;2.5498,-.9985,-1.1169;-.0307,2.6661,.1764;2.5404,1.0951,.9747;2.011,.424,1.4474;1.0641,-1.8278,-.6024;.3304,-1.2017,-.8207;.9299,-.9527,2.0791;1.0083,-1.4434,1.2419; 1.1675234 0.5444230 0.5098228 -24.62848 -24.62700 -24.62407 -19.12474 -19.12080 -19.11986 -19.11783 -19.11281 -19.09312 -6.83135 -1.18431 -1.13997 -1.13643 -1.02410 -1.01293 -1.01046 -1.00699 -0.99288 -0.97808 -0.55613 -0.53933 -0.52950 -0.52673 -0.52542 -0.51989 -0.51017 -0.48674 -0.48073 -0.43157 -0.41806 -0.41067 -0.40603 -0.40032 -0.39938 -0.39460 -0.38597 -0.37152 -0.37024 -0.35454 -0.34328 -0.32410 -0.32128 -0.31954 -0.31586 -0.31244 -0.30030 -0.00080 0.02693 0.02897 0.03586 0.06323 0.08259 0.08416 0.09989 0.11619 0.12795 0.12952 0.14036 0.15047 0.15692 0.16532 0.16717 0.17177 0.18820 0.19490 0.20469 0.20794 0.21077 0.21542 0.23053 0.23462 0.24072 0.24476 0.25483 0.25594 0.25842 0.26680 0.27073 0.27505 0.27881 0.28545 0.28723 0.29168 0.30432 0.31426 0.32458 0.33204 0.33763 0.34745 0.35517 0.36797 0.39043 0.40629 0.42421 0.43079 0.44973 0.47388 0.47867 0.49097 0.51332 0.52274 0.52653 0.53506 0.54565 0.55114 0.56757 0.57787 0.58031 0.60363 0.61023 0.63863 0.64647 0.66596 0.68270 0.69338 0.78218 0.92976 0.95533 0.96845 0.98031 0.98619 0.99875 1.00467 1.03199 1.03773 1.04252 1.05104 1.05880 1.07522 1.09551 1.10124 1.10614 1.12780 1.13156 1.17502 1.19069 1.23691 1.24262 1.25947 1.28046 1.30766 1.31749 1.33527 1.35356 1.35620 1.36360 1.37519 1.37932 1.38716 1.39238 1.40417 1.40832 1.41585 1.42134 1.42952 1.44829 1.45663 1.47883 1.49348 1.51012 1.51711 1.52980 1.54127 1.56582 1.58557 1.60219 1.61620 1.64929 1.67428 1.69034 1.73671 1.74685 1.75691 1.80084 1.81746 1.83330 1.98903 2.02204 2.03581 2.04393 2.07252 2.08876 2.14608 2.23258 2.26916 2.28777 2.30393 2.31056 2.34848 2.36259 2.38673 2.48302 2.51902 2.57103 2.61214 2.64340 2.66330 2.70384 2.74125 2.74727 2.76330 2.78796 2.83821 2.85184 3.07559 3.08359 3.10721 3.11279 3.11677 3.13304 3.13773 3.15707 3.16720 3.18545 3.19627 3.20433 3.25779 3.32357 3.33110 3.34435 3.36075 3.36778 3.54271 3.69126 3.72164 3.72608 3.74845 3.77653 3.79461 3.81251 3.81974 3.82757 3.84736 3.86208 3.88700 3.89623 3.90430 3.91810 3.93701 3.94884 3.95419 3.97281 3.99131 4.12316 4.24355 4.26758 4.38199 4.65864 4.67012 5.01981 5.03349 5.04088 5.05521 5.07461 5.11264 5.33566 5.36784 5.39648 5.42138 5.47142 5.50425 5.63757 5.65319 5.68445 5.69750 5.70312 5.76155 6.30841 6.31454 6.33364 6.39777 6.40874 6.44530 6.46096 6.59118 6.60118 14.59291 49.89171 49.90888 49.91529 49.93866 49.95826 49.99835 66.84188 66.84745 66.86240 1-A. 4.2180 -1.5807 -2.0663 4.9558 -110.6056 -66.3735 -73.6575 -3.3677 -9.7581 6.3718 -27.0601 17.1720 9.8880 -3.3677 -9.7581 6.3718 -15.0929 -27.9481 -25.0870 -4.8723 -0.0630 -0.8298 -5.6347 3.3934 -3.5920 -8.3809 -2149.8314 -555.8751 -517.8068 31.0209 -24.8700 -64.2154 68.1795 -62.2603 28.5898 -437.7543 -388.4546 -194.5106 -40.3043 -18.7984 14.9624 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:-1.9907,-.0538,.185;-3.0617,.7085,-.3688;-1.5158,.6911,1.3342;-2.5072,-1.2885,.654;-.9447,-.3053,-.7606;-.4807,.5208,-1.0162;.7584,-2.8585,.0733;2.9261,.6759,-.1945;.1579,.2709,1.9949;3.3359,-.914,-1.0354;3.2078,-.8185,-1.9871;.4769,1.9981,-1.4037;1.2293,1.8682,-.7783;2.5273,-1.3703,-.7136;-.0145,2.7508,-1.0525;2.5558,1.4333,.3059;2.0594,1.0039,1.0346;1.0372,-1.935,.0877;.2726,-1.4068,-.2579;1.0579,-.0462,2.185;1.1351,-.8372,1.6168; 0.000000 1.426443 0.000000 1.449500 2.300026 0.000000 1.418093 2.311105 2.316105 0.000000 1.432316 2.379698 2.388929 2.325651 0.000000 2.013257 2.667550 2.573822 3.188944 0.981412 0.000000 3.928953 5.245209 4.400197 3.669644 3.180372 3.760645 0.000000 4.985162 5.990439 4.697589 5.839461 4.033206 3.507975 4.154888 0.000000 2.827972 4.017939 1.847763 3.366308 3.023271 3.088174 3.721043 3.552528 0.000000 5.531939 6.633721 5.632955 6.093902 4.332406 4.077474 3.413764 1.844752 4.548238 0.000000 5.685732 6.652620 5.968405 6.313251 4.360183 4.042475 3.795628 2.350745 5.132714 0.964999 0.000000 3.580990 3.905873 3.629703 4.892862 2.782177 1.802667 5.084074 3.034647 3.825612 4.097586 3.966280 0.000000 3.871725 4.463729 3.658304 5.096723 3.074187 2.189974 4.825830 2.154448 3.374876 3.499243 3.548764 0.986923 0.000000 4.790882 5.972971 4.978813 5.217483 3.631915 3.565906 2.441891 2.148383 3.955110 0.982686 1.545820 4.003288 3.489484 0.000000 3.647285 3.731466 3.491724 5.043906 3.207903 2.278513 5.773193 3.699840 3.932713 4.965577 4.898653 0.965099 1.549604 4.853765 0.000000 4.785113 5.704133 4.264524 5.758756 4.051436 3.435296 4.658847 0.980364 3.155024 2.813842 3.279221 2.750197 1.767591 2.983339 3.191822 0.000000 4.271274 5.318083 3.601280 5.123780 3.736482 3.300188 4.187470 1.539290 2.252809 3.097247 3.710854 3.072121 2.173183 2.985246 3.421804 0.980768 0.000000 3.566015 4.898683 3.868807 3.647037 2.702465 3.090920 0.964765 3.234954 3.045687 2.754658 3.203665 4.243568 3.905282 1.783648 4.935927 3.701318 3.252492 0.000000 2.673809 3.950194 3.183404 2.927899 1.716869 2.204092 1.566325 3.373836 2.811148 3.198611 3.457125 3.598292 3.451250 2.300517 4.242556 3.687419 3.267162 0.991508 0.000000 3.646100 4.905326 2.809148 4.073949 3.571276 3.596739 3.529615 3.110240 0.972994 4.039001 4.756560 4.170779 3.532051 3.509115 4.410745 2.822031 1.851772 2.822517 2.904411 0.000000 3.526262 4.893342 3.072949 3.794314 3.203177 3.374580 2.570929 2.962772 1.525093 3.447232 4.157428 4.194725 3.614501 2.766328 4.617457 2.982016 2.140801 1.884827 2.140706 0.977062 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:-1.9892,-.0465,-.163;-3.0012,.8935,-.5195;-1.6512,.2279,1.2196;-2.5406,-1.3516,-.2221;-.8432,.0239,-1.0192;-.3629,.8731,-.9131;.7857,-2.7073,-.973;2.9314,.6275,.2673;-.0557,-.448,1.8613;3.4481,-.5715,-1.036;3.4241,-.1406,-1.8991;.6154,2.3633,-.645;1.296,1.998,-.0307;2.614,-1.0886,-.9856;.0803,2.9562,-.1032;2.5003,1.1683,.9621;1.9316,.5228,1.433;1.0512,-1.8576,-.6012;.3235,-1.2191,-.8152;.8214,-.8378,2.0207;.969,-1.3775,1.2197; 1.1610262 0.5423170 0.4968971 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= 1.94D-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 1.65948929e+00 -6.21892789e-01 -8.12963394e-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 0.006674137 -0.001090623 -0.004796886 -0.007752962 0.004994964 -0.004894405 0.004497157 0.004952679 0.007974671 -0.003870405 -0.009435743 0.004775670 0.002394969 -0.001062685 -0.001861539 -0.000621391 0.000470975 0.000023382 -0.000544022 -0.002614659 0.000146204 0.001348773 -0.001969206 -0.001313464 -0.005142661 0.002111325 -0.000983830 0.003241874 0.000967067 0.001032424 -0.000281909 0.000803677 -0.003692852 0.000275678 -0.000710194 -0.002975022 0.001529550 0.000203331 0.000896683 -0.002709583 -0.001601556 0.002024176 -0.002218474 0.002465711 0.000727938 0.001352770 0.002616624 -0.000136258 -0.001026686 -0.000966393 0.002603319 0.002821559 0.000291893 0.001609406 -0.003025257 0.001481975 -0.000625572 0.002620561 0.001370429 0.002068292 0.000436322 -0.003279590 -0.002602336 0.009435743 0.003101246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.146646147562 -783.146648406855 -0.000002259293 -783.146648397766 0.000000009088 -783.146648435367 -0.000000037601 -783.146648435625 -0.000000000258 -783.146648435671 -0.000000000046 -783.146648436 6 7.806437846615e+02 -3.182289228855e+03 9.640562026684e+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) PT8656.700S Wed Jun 28 08:53:00 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.988878 -0.472734 -0.495946 -0.485964 -0.928176 0.437454 0.340954 0.374227 0.297185 -0.704285 0.306004 -0.758747 0.442305 0.402155 0.307221 -0.779373 0.369535 -0.764252 0.420717 -0.643047 0.345887 -1.00000 -24.63231 -24.62873 -24.62605 -19.12551 -19.12120 -19.11973 -19.11633 -19.11145 -19.09748 -6.83875 -1.18153 -1.13952 -1.13615 -1.02159 -1.01120 -1.00709 -1.00492 -0.99026 -0.98184 -0.55834 -0.54012 -0.53010 -0.52744 -0.52674 -0.51733 -0.50627 -0.48552 -0.47954 -0.43332 -0.41938 -0.40971 -0.40493 -0.39921 -0.39743 -0.39376 -0.38353 -0.37202 -0.36991 -0.35656 -0.34647 -0.32399 -0.32114 -0.31792 -0.31690 -0.31142 -0.30405 -0.00040 0.02650 0.02843 0.03733 0.06187 0.08165 0.08677 0.10034 0.11610 0.12734 0.12813 0.14282 0.15156 0.15540 0.16319 0.16701 0.17347 0.18513 0.19672 0.20305 0.20450 0.20994 0.21739 0.22797 0.23055 0.24165 0.24552 0.25117 0.25517 0.26004 0.26366 0.26973 0.27399 0.27961 0.28264 0.28579 0.28982 0.30370 0.30576 0.31535 0.33088 0.33344 0.34551 0.35321 0.36654 0.38319 0.39277 0.41032 0.41905 0.44119 0.46741 0.48042 0.49992 0.50268 0.52087 0.52447 0.53808 0.54280 0.54848 0.57247 0.57944 0.58879 0.60261 0.61216 0.62606 0.64792 0.66184 0.67169 0.69921 0.78348 0.93127 0.95949 0.96956 0.97900 0.98737 1.00649 1.00945 1.02439 1.04366 1.05035 1.05227 1.05879 1.08083 1.08671 1.09554 1.09881 1.12312 1.13390 1.18108 1.19883 1.23680 1.24276 1.26105 1.27792 1.30098 1.31373 1.33412 1.34241 1.34764 1.36094 1.36618 1.37487 1.38316 1.39389 1.39662 1.41128 1.41326 1.41901 1.42673 1.44347 1.45290 1.47392 1.48253 1.48971 1.51127 1.51878 1.54283 1.56518 1.58741 1.61476 1.62577 1.63877 1.68134 1.69813 1.72515 1.76624 1.77356 1.78829 1.81324 1.82950 1.95599 2.01962 2.02904 2.03186 2.06199 2.06922 2.19038 2.24792 2.26119 2.27977 2.29143 2.31744 2.34310 2.35313 2.39164 2.46024 2.49914 2.55155 2.58359 2.62842 2.66832 2.69780 2.73562 2.75120 2.76125 2.78876 2.82753 2.84434 3.07679 3.08084 3.10058 3.10815 3.11567 3.12846 3.13197 3.14176 3.15575 3.18472 3.18791 3.19866 3.23997 3.30524 3.31855 3.33514 3.36494 3.36518 3.54079 3.69377 3.71070 3.72642 3.73907 3.76000 3.79389 3.81152 3.81788 3.82849 3.84594 3.85991 3.88477 3.88928 3.90124 3.92509 3.93567 3.94053 3.94381 3.95876 3.97940 4.10561 4.21572 4.24002 4.36682 4.64469 4.66281 5.01494 5.02547 5.03336 5.04914 5.06036 5.10932 5.32649 5.36361 5.39627 5.42109 5.47163 5.49375 5.63672 5.64893 5.68031 5.69004 5.69579 5.74215 6.30390 6.31531 6.33538 6.39806 6.40616 6.45206 6.46255 6.58584 6.62908 14.56272 49.88220 49.90369 49.90787 49.93861 49.95206 49.98721 66.83820 66.84592 66.86063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.978680 -0.477884 -0.498750 -0.481982 -0.901198 0.451597 0.345484 0.382213 0.303020 -0.714259 0.309758 -0.756091 0.421906 0.397375 0.312371 -0.771353 0.367341 -0.756184 0.411180 -0.662925 0.339701 -1.00000 1.85742619e+00 -5.07148673e-01 -1.19081347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7211 -1.2890 -3.0267 5.7543 -107.8505 -63.7525 -73.5896 -3.9025 -12.0587 6.8122 -26.1197 17.9784 8.1413 -3.9025 -12.0587 6.8122 -1.0256 -15.5895 -29.7070 -6.7934 0.5616 -16.0570 3.5758 -2.9244 -2.1341 -4.7878 -2134.4611 -530.4326 -491.7915 41.2824 -89.7577 -61.5195 63.7168 -73.5985 33.9924 -463.9626 -346.8552 -199.2568 -33.5015 -12.8420 -0.5792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1466484 7.019E-9 2.347E-5 -20.8624183,15.9331065,4.9293118,-5.3315356,-4.6294224,2.0232423 C01 [X(B1F3H11O6)] 1.7342268 -0.9179509 -1.1291997 0.000078333 -0.000005155 -0.000034151 0.000008475 0.000005696 0.000014099 -0.000027304 0.000006052 -0.000009804 -0.000006667 0.000010921 -0.000001681 -0.000038668 0.000027955 0.000024734 -0.000006165 -0.000040163 0.000009952 -0.000019256 0.000007471 -0.000000233 -0.000013407 0.000011061 0.000016261 0.000018354 -0.000010907 -0.000007311 -0.000007250 -0.000018887 -0.000021614 0.000001780 -0.000009761 0.000012334 0.000004419 0.000036706 0.000004558 0.000015428 -0.000010779 0.000009320 0.000003654 0.000004269 0.000014866 0.000012372 -0.000005905 -0.000006409 0.000029904 -0.000030304 0.000000096 -0.000022205 -0.000009686 -0.000015482 0.000058775 -0.000016657 -0.000013010 -0.000076524 0.000027648 0.000001360 -0.000007443 -0.000006439 0.000035751 -0.000006603 0.000026864 -0.000033636 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:-1.9907,-.0538,.185;-3.0617,.7085,-.3688;-1.5158,.6911,1.3342;-2.5072,-1.2885,.654;-.9447,-.3053,-.7606;-.4807,.5208,-1.0162;.7584,-2.8585,.0733;2.9261,.6759,-.1945;.1579,.2709,1.9949;3.3359,-.914,-1.0354;3.2078,-.8185,-1.9871;.4769,1.9981,-1.4037;1.2293,1.8682,-.7783;2.5273,-1.3703,-.7136;-.0145,2.7508,-1.0525;2.5558,1.4333,.3059;2.0594,1.0039,1.0346;1.0372,-1.935,.0877;.2726,-1.4068,-.2579;1.0579,-.0462,2.185;1.1351,-.8372,1.6168; Gaussian 16 GINC-CIBELES2-079 LAMSABHI Optimization acidity/ CONF46 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:-1.9907,-.0538,.185;-3.0617,.7085,-.3688;-1.5158,.6911,1.3342;-2.5072,-1.2885,.654;-.9447,-.3053,-.7606;-.4807,.5208,-1.0162;.7584,-2.8585,.0733;2.9261,.6759,-.1945;.1579,.2709,1.9949;3.3359,-.914,-1.0354;3.2078,-.8185,-1.9871;.4769,1.9981,-1.4037;1.2293,1.8682,-.7783;2.5273,-1.3703,-.7136;-.0145,2.7508,-1.0525;2.5558,1.4333,.3059;2.0594,1.0039,1.0346;1.0372,-1.935,.0877;.2726,-1.4068,-.2579;1.0579,-.0462,2.185;1.1351,-.8372,1.6168; Optimization acidity/ CONF46 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/CONF46/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 R22 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 13 14 16 17 18 18 20 2 3 4 5 6 19 12 18 10 16 20 11 14 13 15 16 18 17 20 19 21 21 1.4264 1.4495 1.4181 1.4323 0.9814 1.7169 1.8027 0.9648 1.8448 0.9804 0.973 0.965 0.9827 0.9869 0.9651 1.7676 1.7836 0.9808 1.8518 0.9915 1.8848 0.9771 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 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 2 2 2 3 3 4 1 1 6 8 8 11 6 6 13 8 8 13 7 7 7 14 14 19 9 9 17 18 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 21 3 4 5 4 5 5 6 19 19 11 14 14 13 15 15 13 17 17 14 19 21 19 21 21 17 21 21 20 106.2091 108.6759 112.6968 107.7353 111.9841 109.352 111.6781 115.9234 106.3246 109.5545 93.9027 105.0561 99.2567 106.8845 105.0872 99.2342 103.4226 100.5772 122.5294 106.3798 125.7795 108.5954 97.8523 90.7199 101.191 102.902 93.1576 159.9236 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 10 12 10 16 5 5 10 12 10 16 5 6 8 13 14 17 19 6 8 13 14 17 19 12 16 16 18 20 18 12 16 16 18 20 18 3 1 3 12 2 8 3 1 3 12 2 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.9791 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 169.9775 178.0328 173.7109 175.551 173.1149 175.3676 175.9915 173.5342 189.0395 169.976 176.1043 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 4 4 1 1 19 19 1 1 1 6 6 6 11 11 14 14 8 8 8 11 11 11 6 6 15 15 8 8 13 13 7 14 19 9 17 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 20 20 5 5 5 5 5 5 12 12 12 12 18 18 18 18 18 18 16 16 16 16 18 18 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 21 6 19 6 19 6 19 13 15 13 15 7 14 21 7 14 21 13 17 13 17 7 19 21 7 19 21 8 17 8 17 9 21 9 21 20 20 20 18 18 66.7406 -171.2855 -52.9389 69.035 -172.2771 -50.3033 96.9274 -11.6286 -28.99 -137.546 76.956 -147.5009 -50.2935 -160.1357 -24.5926 72.6148 33.9359 135.6105 -72.2364 29.4383 -171.7945 61.3725 -30.6959 78.5247 -48.3082 -140.3767 70.1322 -34.9024 -179.8893 75.076 -119.2754 -16.1834 -18.7471 84.3449 -139.4945 80.287 -28.5974 47.391 -54.8513 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|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. 0.00041 0.00049 0.00061 0.00122 0.00124 0.00197 0.00290 0.00351 0.00473 0.00527 0.00592 0.00633 0.00716 0.00853 0.00988 0.01030 0.01076 0.01185 0.01231 0.01321 0.01343 0.01438 0.01577 0.01644 0.01695 0.01736 0.01877 0.02012 0.02150 0.02803 0.04619 0.05160 0.05443 0.06132 0.06421 0.07080 0.08440 0.09070 0.15999 0.16493 0.18468 0.21643 0.26548 0.28733 0.37145 0.39011 0.41964 0.43399 0.43898 0.44601 0.45967 0.46296 0.47518 0.48578 0.52679 0.52694 0.52846 Angle between quadratic step and forces= 73.25 degrees. 1 2 3 0.00265128 0.00000683 0.00000000 0.00000689 0.00000242 0.00000242 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A33 A34 A35 A36 A37 A38 A39 A40 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.69559 2.73916 2.67981 2.70669 1.85460 3.24441 3.40655 1.82314 3.48608 1.85262 1.83869 1.82358 1.85701 1.86501 1.82377 3.34026 3.37061 1.85338 3.49934 1.87368 3.56181 1.84638 1.85370 1.89675 1.96693 1.88033 1.95449 1.90855 1.94915 2.02325 1.85572 1.91209 1.63891 1.83358 1.73236 1.86549 1.83412 1.73196 1.80506 1.75540 2.13854 1.85668 2.19527 1.89535 1.70785 1.58336 1.76612 1.79598 1.62591 2.79119 3.12378 2.96667 3.10726 3.03183 3.06394 3.02143 3.06074 3.07163 3.02874 3.29936 2.96664 3.07360 1.16484 -2.98950 -0.92396 1.20489 -3.00680 -0.87796 1.69170 -0.20296 -0.50597 -2.40063 1.34313 -2.57438 -0.87779 -2.79490 -0.42922 1.26737 0.59229 2.36685 -1.26076 0.51379 -2.99838 1.07115 -0.53574 1.37052 -0.84314 -2.45003 1.22404 -0.60916 -3.13966 1.31032 -2.08175 -0.28245 -0.32720 1.47210 -2.43464 1.40127 -0.49912 0.82713 -0.95734 -0.00001 -0.00002 -0.00000 -0.00006 -0.00002 -0.00003 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00016 0.00007 -0.00017 -0.00012 -0.00176 0.00122 -0.00001 0.00084 -0.00011 -0.00006 -0.00003 -0.00004 0.00002 -0.00003 -0.00007 -0.00075 -0.00000 -0.00010 0.00025 -0.00201 0.00012 -0.00008 -0.00013 0.00005 0.00006 0.00019 -0.00008 0.00043 -0.00054 -0.00082 0.00159 -0.00104 0.00002 0.00035 0.00076 0.00006 0.00133 0.00003 -0.00105 0.00187 -0.00001 -0.00386 0.00451 -0.00142 -0.00043 -0.00006 -0.00018 -0.00230 0.00296 0.00072 0.00020 -0.00019 -0.00007 0.00110 -0.00050 -0.00055 -0.00091 0.00079 -0.00072 -0.00053 0.00041 0.00277 0.00160 0.00272 0.00155 0.00258 0.00141 -0.00085 -0.00128 0.00009 -0.00034 -0.00431 0.00172 0.00005 -0.00474 0.00129 -0.00038 0.00250 0.00167 0.00267 0.00184 0.00366 -0.00284 -0.00237 0.00223 -0.00426 -0.00379 0.00053 0.00035 0.00149 0.00131 -0.00252 -0.00316 -0.00125 -0.00190 0.00318 0.00613 0.00171 -0.00332 -0.00268 0.00001 -0.00016 0.00007 -0.00017 -0.00012 -0.00176 0.00122 -0.00001 0.00084 -0.00011 -0.00006 -0.00003 -0.00004 0.00002 -0.00003 -0.00007 -0.00075 -0.00000 -0.00010 0.00025 -0.00201 0.00012 -0.00008 -0.00013 0.00005 0.00006 0.00019 -0.00008 0.00043 -0.00054 -0.00082 0.00159 -0.00104 0.00002 0.00035 0.00077 0.00005 0.00133 0.00003 -0.00105 0.00185 -0.00003 -0.00386 0.00451 -0.00142 -0.00043 -0.00006 -0.00018 -0.00229 0.00295 0.00073 0.00020 -0.00019 -0.00007 0.00110 -0.00050 -0.00055 -0.00091 0.00079 -0.00072 -0.00053 0.00041 0.00277 0.00160 0.00272 0.00155 0.00258 0.00141 -0.00085 -0.00128 0.00009 -0.00034 -0.00431 0.00172 0.00005 -0.00474 0.00129 -0.00038 0.00250 0.00167 0.00267 0.00184 0.00366 -0.00284 -0.00236 0.00224 -0.00427 -0.00379 0.00053 0.00035 0.00149 0.00131 -0.00252 -0.00316 -0.00126 -0.00190 0.00319 0.00613 0.00172 -0.00332 -0.00267 2.69560 2.73900 2.67987 2.70651 1.85448 3.24266 3.40776 1.82313 3.48692 1.85251 1.83863 1.82355 1.85697 1.86504 1.82374 3.34019 3.36986 1.85338 3.49924 1.87393 3.55980 1.84650 1.85362 1.89662 1.96698 1.88040 1.95468 1.90847 1.94958 2.02271 1.85490 1.91367 1.63787 1.83360 1.73271 1.86625 1.83417 1.73330 1.80510 1.75435 2.14040 1.85665 2.19140 1.89986 1.70643 1.58293 1.76605 1.79580 1.62361 2.79415 3.12450 2.96687 3.10707 3.03175 3.06504 3.02092 3.06019 3.07072 3.02953 3.29864 2.96611 3.07401 1.16762 -2.98789 -0.92124 1.20644 -3.00422 -0.87655 1.69085 -0.20424 -0.50588 -2.40097 1.33883 -2.57266 -0.87774 -2.79963 -0.42793 1.26699 0.59480 2.36852 -1.25809 0.51563 -2.99472 1.06831 -0.53811 1.37275 -0.84740 -2.45383 1.22457 -0.60881 -3.13817 1.31163 -2.08427 -0.28562 -0.32845 1.47020 -2.43145 1.40740 -0.49740 0.82381 -0.96001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.012529 0.002655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.433218e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.4539586016 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) -0.0211005800 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.426443 0.000000 1.449500 2.300026 0.000000 1.418093 2.311105 2.316105 0.000000 1.432316 2.379698 2.388929 2.325651 0.000000 2.013257 2.667550 2.573822 3.188944 0.981412 0.000000 3.928953 5.245209 4.400197 3.669644 3.180372 3.760645 0.000000 4.985162 5.990439 4.697589 5.839461 4.033206 3.507975 4.154888 0.000000 2.827972 4.017939 1.847763 3.366308 3.023271 3.088174 3.721043 3.552528 0.000000 5.531939 6.633721 5.632955 6.093902 4.332406 4.077474 3.413764 1.844752 4.548238 0.000000 5.685732 6.652620 5.968405 6.313251 4.360183 4.042475 3.795628 2.350745 5.132714 0.964999 0.000000 3.580990 3.905873 3.629703 4.892862 2.782177 1.802667 5.084074 3.034647 3.825612 4.097586 3.966280 0.000000 3.871725 4.463729 3.658304 5.096723 3.074187 2.189974 4.825830 2.154448 3.374876 3.499243 3.548764 0.986923 0.000000 4.790882 5.972971 4.978813 5.217483 3.631915 3.565906 2.441891 2.148383 3.955110 0.982686 1.545820 4.003288 3.489484 0.000000 3.647285 3.731466 3.491724 5.043906 3.207903 2.278513 5.773193 3.699840 3.932713 4.965577 4.898653 0.965099 1.549604 4.853765 0.000000 4.785113 5.704133 4.264524 5.758756 4.051436 3.435296 4.658847 0.980364 3.155024 2.813842 3.279221 2.750197 1.767591 2.983339 3.191822 0.000000 4.271274 5.318083 3.601280 5.123780 3.736482 3.300188 4.187470 1.539290 2.252809 3.097247 3.710854 3.072121 2.173183 2.985246 3.421804 0.980768 0.000000 3.566015 4.898683 3.868807 3.647037 2.702465 3.090920 0.964765 3.234954 3.045687 2.754658 3.203665 4.243568 3.905282 1.783648 4.935927 3.701318 3.252492 0.000000 2.673809 3.950194 3.183404 2.927899 1.716869 2.204092 1.566325 3.373836 2.811148 3.198611 3.457125 3.598292 3.451250 2.300517 4.242556 3.687419 3.267162 0.991508 0.000000 3.646100 4.905326 2.809148 4.073949 3.571276 3.596739 3.529615 3.110240 0.972994 4.039001 4.756560 4.170779 3.532051 3.509115 4.410745 2.822031 1.851772 2.822517 2.904411 0.000000 3.526262 4.893342 3.072949 3.794314 3.203177 3.374580 2.570929 2.962772 1.525093 3.447232 4.157428 4.194725 3.614501 2.766328 4.617457 2.982016 2.140801 1.884827 2.140706 0.977062 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:-1.9892,-.0465,-.163;-3.0012,.8935,-.5195;-1.6512,.2279,1.2196;-2.5406,-1.3516,-.2221;-.8432,.0239,-1.0192;-.3629,.8731,-.9131;.7857,-2.7073,-.973;2.9314,.6275,.2673;-.0557,-.448,1.8613;3.4481,-.5715,-1.036;3.4241,-.1406,-1.8991;.6154,2.3633,-.645;1.296,1.998,-.0307;2.614,-1.0886,-.9856;.0803,2.9562,-.1032;2.5003,1.1683,.9621;1.9316,.5228,1.433;1.0512,-1.8576,-.6012;.3235,-1.2191,-.8152;.8214,-.8378,2.0207;.969,-1.3775,1.2197; 1.1610262 0.5423170 0.4968971 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= 1.94D-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 -783.146648435664 -783.146648436 1 7.806437927504e+02 -3.182289251842e+03 9.640562175665e+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= 3.28D+01 1.11D+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= 1.78D+00 1.39D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.59D-02 2.06D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.02D-04 1.02D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.84D-07 3.82D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.34D-10 2.05D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.77D-13 5.21D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.18D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.992 -0.155 86.787 -0.749 0.114 82.721 80.914 -0.505 81.783 -0.831 0.603 77.578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3377.200S Wed Jun 28 09:00:03 2023 -24.63231 -24.62873 -24.62605 -19.12551 -19.12120 -19.11973 -19.11633 -19.11145 -19.09748 -6.83875 -1.18153 -1.13952 -1.13615 -1.02159 -1.01120 -1.00709 -1.00492 -0.99026 -0.98184 -0.55834 -0.54012 -0.53010 -0.52744 -0.52674 -0.51733 -0.50628 -0.48552 -0.47954 -0.43332 -0.41938 -0.40971 -0.40493 -0.39921 -0.39743 -0.39376 -0.38353 -0.37202 -0.36991 -0.35656 -0.34647 -0.32399 -0.32114 -0.31792 -0.31690 -0.31142 -0.30405 -0.00040 0.02650 0.02843 0.03733 0.06187 0.08165 0.08677 0.10034 0.11610 0.12734 0.12813 0.14282 0.15156 0.15540 0.16319 0.16701 0.17347 0.18513 0.19672 0.20305 0.20450 0.20994 0.21739 0.22797 0.23055 0.24165 0.24552 0.25117 0.25517 0.26004 0.26366 0.26973 0.27399 0.27961 0.28264 0.28579 0.28982 0.30370 0.30576 0.31535 0.33088 0.33344 0.34551 0.35321 0.36654 0.38319 0.39277 0.41032 0.41905 0.44119 0.46741 0.48042 0.49992 0.50268 0.52087 0.52447 0.53808 0.54280 0.54848 0.57247 0.57944 0.58879 0.60261 0.61216 0.62606 0.64792 0.66184 0.67169 0.69921 0.78348 0.93127 0.95949 0.96956 0.97900 0.98737 1.00649 1.00945 1.02439 1.04366 1.05035 1.05227 1.05879 1.08083 1.08671 1.09554 1.09881 1.12312 1.13390 1.18108 1.19883 1.23680 1.24276 1.26105 1.27792 1.30098 1.31373 1.33412 1.34241 1.34764 1.36094 1.36618 1.37487 1.38316 1.39389 1.39662 1.41128 1.41326 1.41901 1.42673 1.44347 1.45290 1.47392 1.48253 1.48971 1.51127 1.51878 1.54283 1.56518 1.58741 1.61476 1.62577 1.63877 1.68134 1.69813 1.72515 1.76624 1.77356 1.78829 1.81324 1.82950 1.95599 2.01962 2.02904 2.03186 2.06199 2.06922 2.19038 2.24792 2.26119 2.27977 2.29143 2.31744 2.34310 2.35313 2.39164 2.46024 2.49914 2.55155 2.58359 2.62842 2.66832 2.69780 2.73562 2.75120 2.76125 2.78876 2.82753 2.84434 3.07679 3.08084 3.10058 3.10815 3.11567 3.12846 3.13197 3.14176 3.15575 3.18472 3.18791 3.19866 3.23997 3.30524 3.31855 3.33514 3.36494 3.36518 3.54079 3.69377 3.71070 3.72642 3.73907 3.76000 3.79389 3.81152 3.81788 3.82849 3.84594 3.85991 3.88477 3.88928 3.90124 3.92509 3.93567 3.94053 3.94381 3.95876 3.97940 4.10561 4.21572 4.24002 4.36682 4.64469 4.66281 5.01494 5.02547 5.03336 5.04914 5.06036 5.10932 5.32649 5.36361 5.39627 5.42109 5.47163 5.49375 5.63672 5.64893 5.68031 5.69004 5.69579 5.74215 6.30390 6.31531 6.33538 6.39806 6.40616 6.45206 6.46255 6.58584 6.62908 14.56272 49.88220 49.90369 49.90787 49.93861 49.95206 49.98721 66.83820 66.84592 66.86063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.978680 -0.477884 -0.498750 -0.481983 -0.901198 0.451597 0.345484 0.382213 0.303020 -0.714259 0.309758 -0.756091 0.421906 0.397375 0.312371 -0.771353 0.367341 -0.756184 0.411180 -0.662926 0.339701 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.978680 -0.477884 -0.498750 -0.481983 -0.449601 -0.007125 -0.021814 -0.021798 0.000480 -0.020205 -1.00000 1.85742644e+00 -5.07148443e-01 -1.19081348e+00 8.69918278e+01 -1.54802760e-01 8.67872547e+01 -7.48888728e-01 1.14145942e-01 8.27211422e+01 -16.4943 -4.7460 -0.0003 0.0005 0.0012 4.4645 26.7330 30.6550 37.4056 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 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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:-1.9907,-.0538,.185;-3.0617,.7085,-.3688;-1.5158,.6911,1.3342;-2.5072,-1.2885,.654;-.9447,-.3053,-.7606;-.4807,.5208,-1.0162;.7584,-2.8585,.0733;2.9261,.6759,-.1945;.1579,.2709,1.9949;3.3359,-.914,-1.0354;3.2078,-.8185,-1.9871;.4769,1.9981,-1.4037;1.2293,1.8682,-.7783;2.5273,-1.3703,-.7136;-.0145,2.7508,-1.0525;2.5558,1.4333,.3059;2.0594,1.0039,1.0346;1.0372,-1.935,.0877;.2726,-1.4068,-.2579;1.0579,-.0462,2.185;1.1351,-.8372,1.6168; 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/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.4539586016 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) -0.0211005800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426443 0.000000 1.449500 2.300026 0.000000 1.418093 2.311105 2.316105 0.000000 1.432316 2.379698 2.388929 2.325651 0.000000 2.013257 2.667550 2.573822 3.188944 0.981412 0.000000 3.928953 5.245209 4.400197 3.669644 3.180372 3.760645 0.000000 4.985162 5.990439 4.697589 5.839461 4.033206 3.507975 4.154888 0.000000 2.827972 4.017939 1.847763 3.366308 3.023271 3.088174 3.721043 3.552528 0.000000 5.531939 6.633721 5.632955 6.093902 4.332406 4.077474 3.413764 1.844752 4.548238 0.000000 5.685732 6.652620 5.968405 6.313251 4.360183 4.042475 3.795628 2.350745 5.132714 0.964999 0.000000 3.580990 3.905873 3.629703 4.892862 2.782177 1.802667 5.084074 3.034647 3.825612 4.097586 3.966280 0.000000 3.871725 4.463729 3.658304 5.096723 3.074187 2.189974 4.825830 2.154448 3.374876 3.499243 3.548764 0.986923 0.000000 4.790882 5.972971 4.978813 5.217483 3.631915 3.565906 2.441891 2.148383 3.955110 0.982686 1.545820 4.003288 3.489484 0.000000 3.647285 3.731466 3.491724 5.043906 3.207903 2.278513 5.773193 3.699840 3.932713 4.965577 4.898653 0.965099 1.549604 4.853765 0.000000 4.785113 5.704133 4.264524 5.758756 4.051436 3.435296 4.658847 0.980364 3.155024 2.813842 3.279221 2.750197 1.767591 2.983339 3.191822 0.000000 4.271274 5.318083 3.601280 5.123780 3.736482 3.300188 4.187470 1.539290 2.252809 3.097247 3.710854 3.072121 2.173183 2.985246 3.421804 0.980768 0.000000 3.566015 4.898683 3.868807 3.647037 2.702465 3.090920 0.964765 3.234954 3.045687 2.754658 3.203665 4.243568 3.905282 1.783648 4.935927 3.701318 3.252492 0.000000 2.673809 3.950194 3.183404 2.927899 1.716869 2.204092 1.566325 3.373836 2.811148 3.198611 3.457125 3.598292 3.451250 2.300517 4.242556 3.687419 3.267162 0.991508 0.000000 3.646100 4.905326 2.809148 4.073949 3.571276 3.596739 3.529615 3.110240 0.972994 4.039001 4.756560 4.170779 3.532051 3.509115 4.410745 2.822031 1.851772 2.822517 2.904411 0.000000 3.526262 4.893342 3.072949 3.794314 3.203177 3.374580 2.570929 2.962772 1.525093 3.447232 4.157428 4.194725 3.614501 2.766328 4.617457 2.982016 2.140801 1.884827 2.140706 0.977062 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:-1.9892,-.0465,-.163;-3.0012,.8935,-.5195;-1.6512,.2279,1.2196;-2.5406,-1.3516,-.2221;-.8432,.0239,-1.0192;-.3629,.8731,-.9131;.7857,-2.7073,-.973;2.9314,.6275,.2673;-.0557,-.448,1.8613;3.4481,-.5715,-1.036;3.4241,-.1406,-1.8991;.6154,2.3633,-.645;1.296,1.998,-.0307;2.614,-1.0886,-.9856;.0803,2.9562,-.1032;2.5003,1.1683,.9621;1.9316,.5228,1.433;1.0512,-1.8576,-.6012;.3235,-1.2191,-.8152;.8214,-.8378,2.0207;.969,-1.3775,1.2197; 1.1610262 0.5423170 0.4968971 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= 1.94D-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 -783.146648435666 -783.146648436 1 7.806437818068e+02 -3.182289249649e+03 9.640562263168e+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. PT66.200S Wed Jun 28 09:00:12 2023 -24.63231 -24.62873 -24.62605 -19.12551 -19.12120 -19.11973 -19.11633 -19.11145 -19.09748 -6.83875 -1.18153 -1.13952 -1.13615 -1.02159 -1.01120 -1.00709 -1.00492 -0.99026 -0.98184 -0.55834 -0.54012 -0.53010 -0.52744 -0.52674 -0.51733 -0.50627 -0.48552 -0.47954 -0.43332 -0.41938 -0.40971 -0.40493 -0.39921 -0.39743 -0.39376 -0.38353 -0.37202 -0.36991 -0.35656 -0.34647 -0.32399 -0.32114 -0.31792 -0.31690 -0.31142 -0.30405 -0.00040 0.02650 0.02843 0.03733 0.06187 0.08165 0.08677 0.10034 0.11610 0.12734 0.12813 0.14282 0.15156 0.15540 0.16319 0.16701 0.17347 0.18513 0.19672 0.20305 0.20450 0.20994 0.21739 0.22797 0.23055 0.24165 0.24552 0.25117 0.25517 0.26004 0.26366 0.26973 0.27399 0.27961 0.28264 0.28579 0.28982 0.30370 0.30576 0.31535 0.33088 0.33344 0.34551 0.35321 0.36654 0.38319 0.39277 0.41032 0.41905 0.44119 0.46741 0.48042 0.49992 0.50268 0.52087 0.52447 0.53808 0.54280 0.54848 0.57247 0.57944 0.58879 0.60261 0.61216 0.62606 0.64792 0.66184 0.67169 0.69921 0.78348 0.93127 0.95949 0.96956 0.97900 0.98737 1.00649 1.00945 1.02439 1.04366 1.05035 1.05227 1.05879 1.08083 1.08671 1.09554 1.09881 1.12312 1.13390 1.18108 1.19883 1.23680 1.24276 1.26105 1.27792 1.30098 1.31373 1.33412 1.34241 1.34764 1.36094 1.36618 1.37487 1.38316 1.39389 1.39662 1.41128 1.41326 1.41901 1.42673 1.44347 1.45290 1.47392 1.48253 1.48971 1.51127 1.51878 1.54283 1.56518 1.58741 1.61476 1.62577 1.63877 1.68134 1.69813 1.72515 1.76624 1.77356 1.78829 1.81324 1.82950 1.95599 2.01962 2.02904 2.03186 2.06199 2.06922 2.19038 2.24792 2.26119 2.27977 2.29143 2.31744 2.34310 2.35313 2.39164 2.46024 2.49914 2.55155 2.58359 2.62842 2.66832 2.69780 2.73562 2.75120 2.76125 2.78876 2.82753 2.84434 3.07679 3.08084 3.10058 3.10815 3.11567 3.12846 3.13197 3.14176 3.15575 3.18472 3.18791 3.19866 3.23997 3.30524 3.31855 3.33514 3.36494 3.36518 3.54079 3.69377 3.71070 3.72642 3.73907 3.76000 3.79389 3.81152 3.81788 3.82849 3.84594 3.85991 3.88477 3.88928 3.90124 3.92509 3.93567 3.94053 3.94381 3.95876 3.97940 4.10561 4.21572 4.24002 4.36682 4.64469 4.66281 5.01494 5.02547 5.03336 5.04914 5.06036 5.10932 5.32649 5.36361 5.39627 5.42109 5.47163 5.49375 5.63672 5.64893 5.68031 5.69004 5.69579 5.74215 6.30390 6.31531 6.33538 6.39806 6.40616 6.45206 6.46255 6.58584 6.62908 14.56272 49.88220 49.90369 49.90787 49.93861 49.95206 49.98721 66.83820 66.84592 66.86063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.978680 -0.477884 -0.498750 -0.481982 -0.901198 0.451597 0.345484 0.382213 0.303020 -0.714259 0.309758 -0.756091 0.421906 0.397375 0.312371 -0.771353 0.367341 -0.756184 0.411180 -0.662925 0.339701 -1.00000 4.7211 -1.2890 -3.0267 5.7543 -107.8505 -63.7525 -73.5896 -3.9025 -12.0587 6.8122 -26.1197 17.9784 8.1413 -3.9025 -12.0587 6.8122 -1.0256 -15.5895 -29.7070 -6.7934 0.5616 -16.0570 3.5758 -2.9244 -2.1341 -4.7878 -2134.4611 -530.4326 -491.7915 41.2824 -89.7577 -61.5195 63.7168 -73.5985 33.9924 -463.9626 -346.8552 -199.2568 -33.5015 -12.8420 -0.5792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-079 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF46 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1466484 RMSD=2.244e-09 Dipole=1.7342267,-0.917951,-1.1291997 Quadrupole=-20.8624184,15.9331066,4.9293118,-5.3315352,-4.6294223,2.0232417 PG=C01 [X(B1F3H11O6)] 0 -1.9907104975 -0.0538077254 0.1850151397 0 -3.0616872147 0.7084792833 -0.36875911 0 -1.515759455 0.6911359772 1.3341583616 0 -2.5071597339 -1.2884580371 0.6539562769 0 -0.9447092348 -0.3053480963 -0.7605739799 0 -0.4807171127 0.5208066936 -1.0162103278 0 0.7584227335 -2.8585284959 0.0733207587 0 2.9261276519 0.6759344188 -0.1944853551 0 0.1578862715 0.2708815243 1.9948591 0 3.3359096427 -0.914039689 -1.0354207139 0 3.2078281614 -0.8184549973 -1.9870939197 0 0.4768979507 1.998112472 -1.4037008711 0 1.2292632154 1.8681633659 -0.7783395431 0 2.5272523374 -1.3702815244 -0.7135694862 0 -0.0145294483 2.7508233093 -1.0524995255 0 2.5558390924 1.4333327437 0.3058630435 0 2.0593833903 1.0039045521 1.0345810922 0 1.0371656823 -1.9350216261 0.0877490469 0 0.2726090626 -1.4067537384 -0.257901817 0 1.0579095041 -0.0461739776 2.1849916737 0 1.1351253925 -0.837249024 1.6167590615 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:-1.9907,-.0538,.185;-3.0617,.7085,-.3688;-1.5158,.6911,1.3342;-2.5072,-1.2885,.654;-.9447,-.3053,-.7606;-.4807,.5208,-1.0162;.7584,-2.8585,.0733;2.9261,.6759,-.1945;.1579,.2709,1.9949;3.3359,-.914,-1.0354;3.2078,-.8185,-1.9871;.4769,1.9981,-1.4037;1.2293,1.8682,-.7783;2.5273,-1.3703,-.7136;-.0145,2.7508,-1.0525;2.5558,1.4333,.3059;2.0594,1.0039,1.0346;1.0372,-1.935,.0877;.2726,-1.4068,-.2579;1.0579,-.0462,2.185;1.1351,-.8372,1.6168; 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/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.4539586016 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) -0.0211005800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426443 0.000000 1.449500 2.300026 0.000000 1.418093 2.311105 2.316105 0.000000 1.432316 2.379698 2.388929 2.325651 0.000000 2.013257 2.667550 2.573822 3.188944 0.981412 0.000000 3.928953 5.245209 4.400197 3.669644 3.180372 3.760645 0.000000 4.985162 5.990439 4.697589 5.839461 4.033206 3.507975 4.154888 0.000000 2.827972 4.017939 1.847763 3.366308 3.023271 3.088174 3.721043 3.552528 0.000000 5.531939 6.633721 5.632955 6.093902 4.332406 4.077474 3.413764 1.844752 4.548238 0.000000 5.685732 6.652620 5.968405 6.313251 4.360183 4.042475 3.795628 2.350745 5.132714 0.964999 0.000000 3.580990 3.905873 3.629703 4.892862 2.782177 1.802667 5.084074 3.034647 3.825612 4.097586 3.966280 0.000000 3.871725 4.463729 3.658304 5.096723 3.074187 2.189974 4.825830 2.154448 3.374876 3.499243 3.548764 0.986923 0.000000 4.790882 5.972971 4.978813 5.217483 3.631915 3.565906 2.441891 2.148383 3.955110 0.982686 1.545820 4.003288 3.489484 0.000000 3.647285 3.731466 3.491724 5.043906 3.207903 2.278513 5.773193 3.699840 3.932713 4.965577 4.898653 0.965099 1.549604 4.853765 0.000000 4.785113 5.704133 4.264524 5.758756 4.051436 3.435296 4.658847 0.980364 3.155024 2.813842 3.279221 2.750197 1.767591 2.983339 3.191822 0.000000 4.271274 5.318083 3.601280 5.123780 3.736482 3.300188 4.187470 1.539290 2.252809 3.097247 3.710854 3.072121 2.173183 2.985246 3.421804 0.980768 0.000000 3.566015 4.898683 3.868807 3.647037 2.702465 3.090920 0.964765 3.234954 3.045687 2.754658 3.203665 4.243568 3.905282 1.783648 4.935927 3.701318 3.252492 0.000000 2.673809 3.950194 3.183404 2.927899 1.716869 2.204092 1.566325 3.373836 2.811148 3.198611 3.457125 3.598292 3.451250 2.300517 4.242556 3.687419 3.267162 0.991508 0.000000 3.646100 4.905326 2.809148 4.073949 3.571276 3.596739 3.529615 3.110240 0.972994 4.039001 4.756560 4.170779 3.532051 3.509115 4.410745 2.822031 1.851772 2.822517 2.904411 0.000000 3.526262 4.893342 3.072949 3.794314 3.203177 3.374580 2.570929 2.962772 1.525093 3.447232 4.157428 4.194725 3.614501 2.766328 4.617457 2.982016 2.140801 1.884827 2.140706 0.977062 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:-1.9892,-.0465,-.163;-3.0012,.8935,-.5195;-1.6512,.2279,1.2196;-2.5406,-1.3516,-.2221;-.8432,.0239,-1.0192;-.3629,.8731,-.9131;.7857,-2.7073,-.973;2.9314,.6275,.2673;-.0557,-.448,1.8613;3.4481,-.5715,-1.036;3.4241,-.1406,-1.8991;.6154,2.3633,-.645;1.296,1.998,-.0307;2.614,-1.0886,-.9856;.0803,2.9562,-.1032;2.5003,1.1683,.9621;1.9316,.5228,1.433;1.0512,-1.8576,-.6012;.3235,-1.2191,-.8152;.8214,-.8378,2.0207;.969,-1.3775,1.2197; 1.1610262 0.5423170 0.4968971 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= 1.94D-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 -783.146648435666 -783.146648436 1 7.806437818068e+02 -3.182289249649e+03 9.640562263168e+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. PT1095.400S Wed Jun 28 09:02:48 2023 -24.63231 -24.62873 -24.62605 -19.12551 -19.12120 -19.11973 -19.11633 -19.11145 -19.09748 -6.83875 -1.18153 -1.13952 -1.13615 -1.02159 -1.01120 -1.00709 -1.00492 -0.99026 -0.98184 -0.55834 -0.54012 -0.53010 -0.52744 -0.52674 -0.51733 -0.50627 -0.48552 -0.47954 -0.43332 -0.41938 -0.40971 -0.40493 -0.39921 -0.39743 -0.39376 -0.38353 -0.37202 -0.36991 -0.35656 -0.34647 -0.32399 -0.32114 -0.31792 -0.31690 -0.31142 -0.30405 -0.00040 0.02650 0.02843 0.03733 0.06187 0.08165 0.08677 0.10034 0.11610 0.12734 0.12813 0.14282 0.15156 0.15540 0.16319 0.16701 0.17347 0.18513 0.19672 0.20305 0.20450 0.20994 0.21739 0.22797 0.23055 0.24165 0.24552 0.25117 0.25517 0.26004 0.26366 0.26973 0.27399 0.27961 0.28264 0.28579 0.28982 0.30370 0.30576 0.31535 0.33088 0.33344 0.34551 0.35321 0.36654 0.38319 0.39277 0.41032 0.41905 0.44119 0.46741 0.48042 0.49992 0.50268 0.52087 0.52447 0.53808 0.54280 0.54848 0.57247 0.57944 0.58879 0.60261 0.61216 0.62606 0.64792 0.66184 0.67169 0.69921 0.78348 0.93127 0.95949 0.96956 0.97900 0.98737 1.00649 1.00945 1.02439 1.04366 1.05035 1.05227 1.05879 1.08083 1.08671 1.09554 1.09881 1.12312 1.13390 1.18108 1.19883 1.23680 1.24276 1.26105 1.27792 1.30098 1.31373 1.33412 1.34241 1.34764 1.36094 1.36618 1.37487 1.38316 1.39389 1.39662 1.41128 1.41326 1.41901 1.42673 1.44347 1.45290 1.47392 1.48253 1.48971 1.51127 1.51878 1.54283 1.56518 1.58741 1.61476 1.62577 1.63877 1.68134 1.69813 1.72515 1.76624 1.77356 1.78829 1.81324 1.82950 1.95599 2.01962 2.02904 2.03186 2.06199 2.06922 2.19038 2.24792 2.26119 2.27977 2.29143 2.31744 2.34310 2.35313 2.39164 2.46024 2.49914 2.55155 2.58359 2.62842 2.66832 2.69780 2.73562 2.75120 2.76125 2.78876 2.82753 2.84434 3.07679 3.08084 3.10058 3.10815 3.11567 3.12846 3.13197 3.14176 3.15575 3.18472 3.18791 3.19866 3.23997 3.30524 3.31855 3.33514 3.36494 3.36518 3.54079 3.69377 3.71070 3.72642 3.73907 3.76000 3.79389 3.81152 3.81788 3.82849 3.84594 3.85991 3.88477 3.88928 3.90124 3.92509 3.93567 3.94053 3.94381 3.95876 3.97940 4.10561 4.21572 4.24002 4.36682 4.64469 4.66281 5.01494 5.02547 5.03336 5.04914 5.06036 5.10932 5.32649 5.36361 5.39627 5.42109 5.47163 5.49375 5.63672 5.64893 5.68031 5.69004 5.69579 5.74215 6.30390 6.31531 6.33538 6.39806 6.40616 6.45206 6.46255 6.58584 6.62908 14.56272 49.88220 49.90369 49.90787 49.93861 49.95206 49.98721 66.83820 66.84592 66.86063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.978680 -0.477884 -0.498750 -0.481982 -0.901198 0.451597 0.345484 0.382213 0.303020 -0.714259 0.309758 -0.756091 0.421906 0.397375 0.312371 -0.771353 0.367341 -0.756184 0.411180 -0.662925 0.339701 -1.00000 4.7211 -1.2890 -3.0267 5.7543 -107.8505 -63.7525 -73.5896 -3.9025 -12.0587 6.8122 -26.1197 17.9784 8.1413 -3.9025 -12.0587 6.8122 -1.0256 -15.5895 -29.7070 -6.7934 0.5616 -16.0570 3.5758 -2.9244 -2.1341 -4.7878 -2134.4611 -530.4326 -491.7915 41.2824 -89.7577 -61.5195 63.7168 -73.5985 33.9924 -463.9626 -346.8552 -199.2568 -33.5015 -12.8420 -0.5792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-079 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF46 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1466484 RMSD=2.244e-09 Dipole=1.7342267,-0.917951,-1.1291997 Quadrupole=-20.8624184,15.9331066,4.9293118,-5.3315352,-4.6294223,2.0232417 PG=C01 [X(B1F3H11O6)] 0 -1.9907104975 -0.0538077254 0.1850151397 0 -3.0616872147 0.7084792833 -0.36875911 0 -1.515759455 0.6911359772 1.3341583616 0 -2.5071597339 -1.2884580371 0.6539562769 0 -0.9447092348 -0.3053480963 -0.7605739799 0 -0.4807171127 0.5208066936 -1.0162103278 0 0.7584227335 -2.8585284959 0.0733207587 0 2.9261276519 0.6759344188 -0.1944853551 0 0.1578862715 0.2708815243 1.9948591 0 3.3359096427 -0.914039689 -1.0354207139 0 3.2078281614 -0.8184549973 -1.9870939197 0 0.4768979507 1.998112472 -1.4037008711 0 1.2292632154 1.8681633659 -0.7783395431 0 2.5272523374 -1.3702815244 -0.7135694862 0 -0.0145294483 2.7508233093 -1.0524995255 0 2.5558390924 1.4333327437 0.3058630435 0 2.0593833903 1.0039045521 1.0345810922 0 1.0371656823 -1.9350216261 0.0877490469 0 0.2726090626 -1.4067537384 -0.257901817 0 1.0579095041 -0.0461739776 2.1849916737 0 1.1351253925 -0.837249024 1.6167590615 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:-1.9907,-.0538,.185;-3.0617,.7085,-.3688;-1.5158,.6911,1.3342;-2.5072,-1.2885,.654;-.9447,-.3053,-.7606;-.4807,.5208,-1.0162;.7584,-2.8585,.0733;2.9261,.6759,-.1945;.1579,.2709,1.9949;3.3359,-.914,-1.0354;3.2078,-.8185,-1.9871;.4769,1.9981,-1.4037;1.2293,1.8682,-.7783;2.5273,-1.3703,-.7136;-.0145,2.7508,-1.0525;2.5558,1.4333,.3059;2.0594,1.0039,1.0346;1.0372,-1.935,.0877;.2726,-1.4068,-.2579;1.0579,-.0462,2.185;1.1351,-.8372,1.6168; 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/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 654.4539586016 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) -0.0211005800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426443 0.000000 1.449500 2.300026 0.000000 1.418093 2.311105 2.316105 0.000000 1.432316 2.379698 2.388929 2.325651 0.000000 2.013257 2.667550 2.573822 3.188944 0.981412 0.000000 3.928953 5.245209 4.400197 3.669644 3.180372 3.760645 0.000000 4.985162 5.990439 4.697589 5.839461 4.033206 3.507975 4.154888 0.000000 2.827972 4.017939 1.847763 3.366308 3.023271 3.088174 3.721043 3.552528 0.000000 5.531939 6.633721 5.632955 6.093902 4.332406 4.077474 3.413764 1.844752 4.548238 0.000000 5.685732 6.652620 5.968405 6.313251 4.360183 4.042475 3.795628 2.350745 5.132714 0.964999 0.000000 3.580990 3.905873 3.629703 4.892862 2.782177 1.802667 5.084074 3.034647 3.825612 4.097586 3.966280 0.000000 3.871725 4.463729 3.658304 5.096723 3.074187 2.189974 4.825830 2.154448 3.374876 3.499243 3.548764 0.986923 0.000000 4.790882 5.972971 4.978813 5.217483 3.631915 3.565906 2.441891 2.148383 3.955110 0.982686 1.545820 4.003288 3.489484 0.000000 3.647285 3.731466 3.491724 5.043906 3.207903 2.278513 5.773193 3.699840 3.932713 4.965577 4.898653 0.965099 1.549604 4.853765 0.000000 4.785113 5.704133 4.264524 5.758756 4.051436 3.435296 4.658847 0.980364 3.155024 2.813842 3.279221 2.750197 1.767591 2.983339 3.191822 0.000000 4.271274 5.318083 3.601280 5.123780 3.736482 3.300188 4.187470 1.539290 2.252809 3.097247 3.710854 3.072121 2.173183 2.985246 3.421804 0.980768 0.000000 3.566015 4.898683 3.868807 3.647037 2.702465 3.090920 0.964765 3.234954 3.045687 2.754658 3.203665 4.243568 3.905282 1.783648 4.935927 3.701318 3.252492 0.000000 2.673809 3.950194 3.183404 2.927899 1.716869 2.204092 1.566325 3.373836 2.811148 3.198611 3.457125 3.598292 3.451250 2.300517 4.242556 3.687419 3.267162 0.991508 0.000000 3.646100 4.905326 2.809148 4.073949 3.571276 3.596739 3.529615 3.110240 0.972994 4.039001 4.756560 4.170779 3.532051 3.509115 4.410745 2.822031 1.851772 2.822517 2.904411 0.000000 3.526262 4.893342 3.072949 3.794314 3.203177 3.374580 2.570929 2.962772 1.525093 3.447232 4.157428 4.194725 3.614501 2.766328 4.617457 2.982016 2.140801 1.884827 2.140706 0.977062 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:-1.9892,-.0465,-.163;-3.0012,.8935,-.5195;-1.6512,.2279,1.2196;-2.5406,-1.3516,-.2221;-.8432,.0239,-1.0192;-.3629,.8731,-.9131;.7857,-2.7073,-.973;2.9314,.6275,.2673;-.0557,-.448,1.8613;3.4481,-.5715,-1.036;3.4241,-.1406,-1.8991;.6154,2.3633,-.645;1.296,1.998,-.0307;2.614,-1.0886,-.9856;.0803,2.9562,-.1032;2.5003,1.1683,.9621;1.9316,.5228,1.433;1.0512,-1.8576,-.6012;.3235,-1.2191,-.8152;.8214,-.8378,2.0207;.969,-1.3775,1.2197; 1.1610262 0.5423170 0.4968971 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 6.09D-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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.150941805491 -783.183189764731 -0.032247959240 -783.183347681076 -0.000157916345 -783.183504103781 -0.000156422706 -783.183512201778 -0.000008097997 -783.183513073818 -0.000000872040 -783.183513093952 -0.000000020134 -783.183513104834 -0.000000010882 -783.183513104852 -0.000000000018 -783.183513105 9 7.805356510594e+02 -3.182557068961e+03 9.643953117069e+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. PT1252.600S Wed Jun 28 09:05:25 2023 -24.63049 -24.62688 -24.62431 -19.12502 -19.12103 -19.11931 -19.11604 -19.11114 -19.09534 -6.82867 -1.17787 -1.13663 -1.13327 -1.02039 -1.00997 -1.00586 -1.00353 -0.98898 -0.97915 -0.55501 -0.53879 -0.52881 -0.52564 -0.52518 -0.51607 -0.50377 -0.48261 -0.47655 -0.43246 -0.41925 -0.40946 -0.40360 -0.39855 -0.39678 -0.39358 -0.38343 -0.37111 -0.36926 -0.35576 -0.34540 -0.32400 -0.32136 -0.31786 -0.31699 -0.31155 -0.30330 -0.00091 0.02597 0.02802 0.03652 0.06082 0.07878 0.08442 0.09693 0.11404 0.12535 0.12672 0.13934 0.14925 0.15172 0.15790 0.16115 0.16901 0.18195 0.19155 0.19547 0.20141 0.20328 0.21121 0.21857 0.22301 0.23181 0.23697 0.24586 0.24973 0.25379 0.25568 0.26091 0.26829 0.27227 0.27670 0.28117 0.28399 0.29107 0.29844 0.30322 0.31402 0.31785 0.33053 0.33851 0.35018 0.37633 0.38425 0.39837 0.41433 0.42193 0.43515 0.44571 0.45369 0.46599 0.47346 0.47754 0.48977 0.51228 0.51427 0.52096 0.53031 0.53938 0.55068 0.55691 0.56683 0.57201 0.58267 0.59446 0.60992 0.61588 0.62534 0.64087 0.64340 0.65241 0.66016 0.66925 0.68613 0.69831 0.72483 0.73066 0.74454 0.76956 0.77176 0.78011 0.79050 0.81430 0.84186 0.85115 0.86526 0.88603 0.89313 0.89906 0.90548 0.92125 0.93101 0.93939 0.95006 0.96308 0.97699 0.98146 0.99117 1.00081 1.00461 1.01608 1.02116 1.03197 1.03717 1.04762 1.05835 1.07537 1.07892 1.09851 1.09895 1.10923 1.12363 1.13140 1.13680 1.14731 1.15329 1.17227 1.19093 1.19464 1.21642 1.22129 1.22839 1.24433 1.24834 1.26113 1.26765 1.28172 1.29225 1.30367 1.31158 1.32991 1.33646 1.34266 1.34411 1.34932 1.36170 1.36697 1.37613 1.38387 1.38911 1.40202 1.42109 1.42259 1.43382 1.45529 1.45785 1.47370 1.47788 1.48968 1.52117 1.52304 1.54321 1.56874 1.58145 1.58475 1.58818 1.60653 1.61678 1.63591 1.64386 1.65557 1.66723 1.67102 1.71386 1.72145 1.75323 1.76298 1.78579 1.80472 1.84503 1.85480 1.87786 1.88868 1.91569 1.96212 2.00617 2.03576 2.04783 2.08743 2.10851 2.15918 2.18050 2.19881 2.22615 2.24112 2.25736 2.27946 2.30557 2.31125 2.32166 2.36015 2.49947 2.55125 2.60073 2.67516 2.68590 2.70393 2.72731 2.74577 2.76083 2.77874 2.81576 2.81843 2.85065 2.87018 2.87300 2.89784 2.95478 3.02637 3.08142 3.10725 3.15951 3.16771 3.17727 3.22838 3.24720 3.26202 3.28434 3.30448 3.32154 3.32423 3.33346 3.35747 3.36671 3.40448 3.42669 3.43307 3.46364 3.47410 3.48323 3.49176 3.52548 3.53701 3.54886 3.55921 3.57651 3.59394 3.61243 3.62579 3.70715 3.78839 3.79854 3.84449 3.88136 3.91059 3.95768 3.96933 4.04667 4.05944 4.06125 4.11933 4.13530 4.15782 4.18594 4.19301 4.21585 4.22899 4.29178 4.30009 4.33509 4.36321 4.37805 4.39847 4.41107 4.64300 4.64526 4.64811 4.65336 4.66046 4.67073 4.68182 4.68883 4.71666 4.72950 4.74355 4.77490 4.78165 4.79099 4.80410 4.83374 4.84336 4.87527 4.87869 4.89524 4.90241 4.90866 4.92506 4.93395 4.96905 5.01355 5.02274 5.02497 5.03532 5.04027 5.08166 5.09506 5.10436 5.15293 5.17437 5.19683 5.21165 5.22840 5.23545 5.25853 5.26367 5.28585 5.30295 5.31050 5.32777 5.34603 5.36348 5.37250 5.37477 5.38475 5.40106 5.40449 5.41815 5.43036 5.45418 5.47023 5.49347 5.49733 5.54601 5.55824 5.58464 5.59650 5.60736 5.60905 5.61857 5.62653 5.67679 5.70183 5.71494 5.75685 5.76942 5.77964 5.80171 5.82439 5.87107 5.88500 5.89854 5.94688 5.99754 6.09382 6.36752 6.41480 6.45345 6.48191 6.51273 6.57635 6.65979 6.66494 6.66781 6.66899 6.69593 6.72047 6.73142 6.73553 6.79076 6.87078 6.87936 6.90251 6.94753 6.95632 6.96756 6.97987 7.00028 7.00801 7.01720 7.03753 7.07822 7.08533 7.09764 7.13677 7.14480 7.15199 7.22130 7.31731 7.35040 7.37993 7.41775 7.42706 7.64964 8.04789 8.06074 14.36013 14.37539 14.38210 14.38533 14.39384 14.39412 14.40169 14.41126 14.41718 14.43352 14.45505 14.46339 14.46994 14.47359 14.48536 14.52084 14.55569 14.56897 14.67313 14.68156 14.68795 14.69336 14.69675 14.70186 14.98618 15.06574 15.06930 15.07334 15.08593 15.10249 15.99753 19.34238 19.35449 19.36580 19.36763 19.38510 19.38742 19.40157 19.41984 19.45279 19.46484 19.47736 19.55259 19.58544 19.62829 19.63878 50.01278 50.02433 50.05188 50.05735 50.07776 50.19559 66.99388 67.06099 67.07750 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 1.231455 -0.553911 -0.520381 -0.508809 -1.055699 0.458125 0.304016 0.420412 0.321301 -0.759899 0.284618 -0.798907 0.494990 0.457363 0.292481 -0.842099 0.403141 -0.774074 0.497520 -0.715067 0.363423 -1.00000 4.8953 -1.2089 -2.8682 5.8010 -106.3549 -63.3448 -72.8808 -3.8592 -11.6162 6.5361 -25.4948 17.5154 7.9794 -3.8592 -11.6162 6.5361 2.9983 -15.2475 -27.8789 -5.9193 0.6906 -15.0949 3.8893 -2.4147 -2.1878 -4.9279 -2105.9758 -529.5824 -486.2065 40.3638 -88.1637 -60.7629 62.0524 -70.2286 31.6127 -459.7073 -345.4301 -197.3404 -32.4191 -11.8836 0.3129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-079 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF46 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1835131 RMSD=7.119e-09 Dipole=1.8080503,-0.8670337,-1.0900121 Quadrupole=-20.3362024,15.4776042,4.8585982,-5.2040829,-4.3937573,1.9267383 PG=C01 [X(B1F3H11O6)] 0 -1.9907104975 -0.0538077254 0.1850151397 0 -3.0616872147 0.7084792833 -0.36875911 0 -1.515759455 0.6911359772 1.3341583616 0 -2.5071597339 -1.2884580371 0.6539562769 0 -0.9447092348 -0.3053480963 -0.7605739799 0 -0.4807171127 0.5208066936 -1.0162103278 0 0.7584227335 -2.8585284959 0.0733207587 0 2.9261276519 0.6759344188 -0.1944853551 0 0.1578862715 0.2708815243 1.9948591 0 3.3359096427 -0.914039689 -1.0354207139 0 3.2078281614 -0.8184549973 -1.9870939197 0 0.4768979507 1.998112472 -1.4037008711 0 1.2292632154 1.8681633659 -0.7783395431 0 2.5272523374 -1.3702815244 -0.7135694862 0 -0.0145294483 2.7508233093 -1.0524995255 0 2.5558390924 1.4333327437 0.3058630435 0 2.0593833903 1.0039045521 1.0345810922 0 1.0371656823 -1.9350216261 0.0877490469 0 0.2726090626 -1.4067537384 -0.257901817 0 1.0579095041 -0.0461739776 2.1849916737 0 1.1351253925 -0.837249024 1.6167590615