Gaussian 16 GINC-CIBELES2-038 LAMSABHI Optimization acidity/ CONF17 gas 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 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:-1.8746,.0877,-.2688;-3.237,-.1776,-.4139;-1.6471,1.4462,-.6243;-1.485,-.0753,1.0791;-1.0729,-.8124,-1.0848;-1.515,-.9829,-1.9168;.6802,-.714,-1.243;-.034,1.5677,1.8519;.5615,-1.2173,1.5652;3.4929,-2.7918,-.4225;3.1269,-2.6576,.4545;1.2161,2.1989,-.7976;1.2517,2.1713,.1772;3.0503,-2.1071,-.9367;.2721,2.1005,-.9724;.9101,1.7148,1.9693;1.2666,.8068,1.9574;1.6404,-.5291,-1.1619;1.6768,.449,-1.1534;1.4996,-1.0039,1.5253;1.6396,-.8313,.5671; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141430/Gau-10521.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141430/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 9 10 10 12 12 12 13 14 16 17 18 18 20 2 3 4 5 6 7 18 16 20 11 14 13 15 19 16 18 17 20 19 21 21 1.3956 1.4225 1.4125 1.4555 0.9576 1.763 0.9812 0.9626 0.9629 0.9597 0.9639 0.9758 0.965 1.8442 1.8807 2.1281 0.9756 1.8761 0.9788 1.7552 0.9837 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 A29 2 2 2 3 3 4 1 1 6 11 13 13 15 12 10 8 8 13 16 7 7 7 14 14 19 12 9 9 17 1 1 1 1 1 1 5 5 5 10 12 12 12 13 14 16 16 16 17 18 18 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 7 7 14 15 19 19 16 18 13 17 17 20 14 19 21 19 21 21 18 17 21 21 108.1618 110.2732 111.2137 107.7322 111.2482 108.1586 110.0524 124.298 113.022 102.3024 102.341 99.0227 96.4688 162.2003 152.5454 95.6821 102.4022 98.5089 161.1716 121.1525 103.0325 92.7842 135.6763 76.6076 99.4144 160.1441 94.7847 102.5873 94.1658 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 A30 A31 A32 A33 5 18 5 18 7 21 7 21 18 20 18 20 8 1 8 1 -1 -1 -2 -2 167.4761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0819 180.1162 177.9723 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 2 2 3 3 4 4 1 1 1 6 6 6 11 15 19 13 15 12 12 10 10 10 8 13 16 16 7 14 21 7 7 14 14 19 19 1 1 1 1 1 1 5 5 5 5 5 5 10 12 12 12 12 13 13 14 14 14 16 16 17 17 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 18 18 18 18 18 18 14 13 13 19 19 16 16 18 18 18 17 17 20 20 19 19 19 20 20 20 20 20 20 6 7 6 7 6 7 14 19 21 14 19 21 18 16 16 18 18 8 17 7 19 21 20 20 9 21 12 12 12 9 17 9 17 9 17 37.0419 175.886 -83.6003 55.2438 158.2716 -62.8843 132.2649 -38.3878 60.7515 -90.292 99.0553 -161.8054 -4.9984 38.6032 -60.1114 60.3938 -43.2449 -35.5151 67.9657 -75.3967 99.5146 9.694 35.3634 -62.4185 -44.5381 58.4863 37.7197 -137.8117 -57.3817 0.7523 -94.5739 -121.1336 143.5402 103.9555 8.6294 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 448 296 651.6090886193 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.67D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00233 0.00311 0.00470 0.00610 0.01032 0.01287 0.01453 0.01606 0.01614 0.02158 0.02407 0.03002 0.03341 0.03877 0.04185 0.04478 0.04844 0.05619 0.06236 0.06549 0.07195 0.08058 0.08444 0.09269 0.09955 0.10331 0.11772 0.12008 0.12337 0.12672 0.13284 0.14761 0.15506 0.16347 0.18072 0.23128 0.24862 0.25491 0.29751 0.36179 0.39324 0.42019 0.46069 0.48918 0.49690 0.49999 0.51650 0.51880 0.53753 0.54667 0.55101 0.55367 0.55819 0.56457 0.57184 1.33569 -1.17592005e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.65358 2.71240 2.70944 2.74718 1.81260 3.36241 1.85720 1.83143 1.82979 1.82381 1.83644 1.84722 1.83608 3.52284 3.62060 3.73247 1.84388 3.69883 1.85286 3.42881 1.85523 1.89935 1.92559 1.94441 1.86318 1.93990 1.88982 1.91909 2.10034 2.09679 1.78635 1.78391 1.76356 1.68328 2.77608 2.73163 1.65874 1.76977 1.76489 2.66964 2.08324 1.80945 1.58663 2.38009 1.28374 1.75309 2.77142 1.58233 1.78456 1.63202 2.88128 3.01025 3.07024 3.09294 0.46288 3.01537 -1.65858 0.89390 2.58341 -1.14729 2.29103 -0.58655 1.14721 -1.47165 1.93396 -2.61546 -0.06940 0.67739 -1.05334 1.07003 -0.74202 -0.55232 1.23984 -1.23438 1.72380 0.18874 0.53397 -1.16816 -0.67754 1.10816 0.68796 -2.28930 -0.94429 -0.14274 -1.73366 -2.25590 2.43636 1.66477 0.07384 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00007 -0.00001 -0.00005 -0.00001 0.00009 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00020 0.00001 -0.00002 0.00024 -0.00001 -0.00020 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00008 0.00007 0.00004 -0.00006 -0.00002 0.00003 -0.00001 0.00028 0.00001 -0.00005 -0.00001 0.00002 0.00007 -0.00045 0.00004 -0.00006 0.00036 -0.00004 -0.00018 -0.00000 -0.00008 -0.00000 -0.00009 -0.00009 0.00006 -0.00005 -0.00035 -0.00056 -0.00025 -0.00055 -0.00024 -0.00052 -0.00021 0.00021 0.00036 0.00016 0.00063 0.00079 0.00059 -0.00025 0.00014 0.00015 -0.00014 -0.00012 -0.00027 -0.00028 0.00033 -0.00003 0.00040 0.00062 0.00068 -0.00052 -0.00053 -0.00013 0.00023 -0.00003 -0.00001 0.00005 0.00040 0.00046 0.00002 0.00008 -0.00003 0.00010 -0.00009 0.00005 0.00001 -0.00043 0.00003 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00024 0.00032 0.00054 0.00002 -0.00015 0.00001 -0.00064 0.00007 -0.00001 0.00005 -0.00000 0.00001 -0.00005 0.00001 -0.00008 -0.00004 0.00013 -0.00007 0.00001 0.00008 -0.00011 -0.00006 -0.00007 0.00001 0.00001 -0.00020 0.00017 -0.00025 0.00015 -0.00004 0.00011 0.00000 0.00008 -0.00017 -0.00013 0.00001 -0.00008 0.00012 0.00033 0.00021 -0.00025 -0.00002 0.00004 0.00004 0.00010 0.00005 0.00010 -0.00010 -0.00033 -0.00024 -0.00022 -0.00045 -0.00036 0.00010 -0.00034 -0.00025 -0.00059 -0.00059 0.00030 0.00029 -0.00036 -0.00024 -0.00032 0.00014 0.00018 -0.00051 -0.00052 0.00051 0.00043 0.00051 0.00005 0.00016 0.00029 0.00039 0.00021 0.00031 -0.00007 0.00017 -0.00010 0.00000 -0.00000 -0.00034 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00024 0.00012 0.00056 -0.00001 0.00009 -0.00000 -0.00084 0.00009 -0.00003 0.00006 0.00002 -0.00002 -0.00006 0.00003 0.00000 0.00002 0.00017 -0.00013 -0.00001 0.00011 -0.00012 0.00022 -0.00007 -0.00005 0.00000 -0.00018 0.00024 -0.00069 0.00019 -0.00010 0.00048 -0.00004 -0.00010 -0.00018 -0.00021 0.00000 -0.00017 0.00003 0.00039 0.00016 -0.00059 -0.00058 -0.00021 -0.00051 -0.00015 -0.00047 -0.00011 0.00011 0.00003 -0.00008 0.00042 0.00034 0.00023 -0.00015 -0.00020 -0.00010 -0.00072 -0.00071 0.00003 0.00000 -0.00004 -0.00027 0.00008 0.00076 0.00085 -0.00103 -0.00104 0.00038 0.00066 0.00048 0.00004 0.00021 0.00069 0.00085 0.00022 0.00039 2.65351 2.71257 2.70934 2.74719 1.81259 3.36207 1.85721 1.83142 1.82978 1.82383 1.83642 1.84720 1.83608 3.52260 3.62072 3.73303 1.84388 3.69892 1.85285 3.42797 1.85532 1.89932 1.92565 1.94444 1.86316 1.93984 1.88984 1.91910 2.10036 2.09696 1.78622 1.78390 1.76367 1.68316 2.77630 2.73156 1.65869 1.76978 1.76470 2.66988 2.08255 1.80965 1.58652 2.38057 1.28370 1.75299 2.77124 1.58212 1.78456 1.63185 2.88131 3.01064 3.07040 3.09234 0.46230 3.01516 -1.65909 0.89376 2.58294 -1.14740 2.29113 -0.58652 1.14713 -1.47123 1.93430 -2.61524 -0.06955 0.67719 -1.05344 1.06931 -0.74272 -0.55228 1.23985 -1.23442 1.72353 0.18882 0.53473 -1.16730 -0.67857 1.10712 0.68834 -2.28863 -0.94381 -0.14270 -1.73346 -2.25522 2.43721 1.66499 0.07423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.001405 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.879585e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 9 10 10 12 12 12 13 14 16 17 18 18 20 2 3 4 5 6 7 18 16 20 11 14 13 15 19 16 18 17 20 19 21 21 1.4042 1.4353 1.4338 1.4537 0.9592 1.7793 0.9828 0.9691 0.9683 0.9651 0.9718 0.9775 0.9716 1.8642 1.9159 1.9751 0.9757 1.9573 0.9805 1.8144 0.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 4 1 1 6 11 13 13 15 12 10 8 8 13 16 7 7 7 14 14 19 12 9 9 17 1 1 1 1 1 1 5 5 5 10 12 12 12 13 14 16 16 16 17 18 18 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 7 7 14 15 19 19 16 18 13 17 17 20 14 19 21 19 21 21 18 17 21 21 108.8246 110.3282 111.4067 106.7521 111.1479 108.2787 109.9559 120.3405 120.1374 102.3505 102.2107 101.0443 96.4449 159.0577 156.5108 95.0387 101.4005 101.1207 152.959 119.3611 103.6741 90.907 136.3692 73.5527 100.4447 158.7905 90.6608 102.2475 93.508 -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 A30 A31 A32 5 18 5 7 21 7 18 20 18 8 1 8 -1 -1 -2 165.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4744 175.9119 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 2 2 3 3 4 4 1 1 1 6 6 6 11 15 19 13 15 12 12 10 10 10 8 13 16 16 7 14 21 7 7 14 14 19 1 1 1 1 1 1 5 5 5 5 5 5 10 12 12 12 12 13 13 14 14 14 16 16 17 17 18 18 18 18 18 18 18 18 5 5 5 5 5 5 18 18 18 18 18 18 14 13 13 19 19 16 16 18 18 18 17 17 20 20 19 19 19 20 20 20 20 20 6 7 6 7 6 7 14 19 21 14 19 21 18 16 16 18 18 8 17 7 19 21 20 20 9 21 12 12 12 9 17 9 17 9 26.5213 172.768 -95.0297 51.217 148.0185 -65.7348 131.2662 -33.6069 65.7304 -84.3192 110.8078 -149.8549 -3.9766 38.8115 -60.3519 61.3082 -42.5145 -31.6454 71.0378 -70.7247 98.7663 10.8139 30.594 -66.9304 -38.82 63.4931 39.4171 -131.1671 -54.1039 -8.1783 -99.3316 -129.2537 139.593 95.384 -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) -0.0211244865 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:-1.8746,.0877,-.2688;-3.237,-.1776,-.4139;-1.6471,1.4462,-.6243;-1.485,-.0753,1.0791;-1.0729,-.8124,-1.0847;-1.515,-.9829,-1.9168;.6802,-.714,-1.243;-.034,1.5677,1.8519;.5616,-1.2174,1.5652;3.4929,-2.7918,-.4225;3.1269,-2.6576,.4545;1.2161,2.1989,-.7976;1.2517,2.1713,.1772;3.0503,-2.1071,-.9367;.2721,2.1005,-.9724;.9101,1.7148,1.9693;1.2666,.8068,1.9574;1.6404,-.5291,-1.1619;1.6768,.449,-1.1534;1.4996,-1.0039,1.5253;1.6396,-.8313,.5671; 0.000000 1.395556 0.000000 1.422549 2.282287 0.000000 1.412521 2.304095 2.289727 0.000000 1.455545 2.352918 2.375511 2.322783 0.000000 1.997829 2.423292 2.754710 3.130516 0.957558 0.000000 2.849325 4.039728 3.235081 3.238529 1.762973 2.312013 0.000000 3.174218 4.294081 2.957815 2.324237 3.920218 4.785630 3.910835 0.000000 3.316892 4.407585 4.094759 2.393550 3.139715 4.061036 2.855433 2.862415 0.000000 6.093057 7.219807 6.664945 5.866334 5.020301 5.530382 3.591911 6.051198 3.875916 0.000000 5.751061 6.884989 6.387214 5.322415 4.838615 5.474970 3.556019 5.458704 3.144684 0.959699 0.000000 3.780052 5.062090 2.965536 3.998707 3.793365 4.339935 2.995073 2.996842 4.205017 5.498312 5.367009 0.000000 3.783389 5.100513 3.093757 3.653802 3.987338 4.689203 3.266301 2.195929 3.726430 5.478612 5.187710 0.975836 0.000000 5.433049 6.597455 5.898280 5.362921 4.324254 4.802823 2.766228 5.549199 3.639410 0.963900 1.498108 4.682456 4.772940 0.000000 3.025623 4.220816 2.057325 3.468402 3.210359 3.686827 2.856757 2.890358 4.187033 5.883041 5.729337 0.965047 1.511993 5.042174 0.000000 3.925675 5.143819 3.652167 3.119806 4.432388 5.316065 4.033702 0.962635 2.980297 5.718463 5.130993 2.825591 1.880677 5.256664 3.034698 0.000000 3.916723 5.184107 3.945179 3.020125 4.165361 5.094186 3.591601 1.510546 2.179042 4.854910 4.209733 3.087213 2.243118 4.477565 3.353601 0.975551 0.000000 3.678682 4.946854 3.872746 3.872417 2.729098 3.276034 0.981166 4.035177 3.012407 3.016392 3.058294 2.784663 3.039119 2.128134 2.970258 3.920768 3.413844 0.000000 3.677668 5.008460 3.510376 3.905872 3.025987 3.580604 1.534210 3.634589 3.378095 3.786193 3.786728 1.844164 2.217576 2.909856 2.175607 3.455654 3.158127 0.978772 0.000000 3.974413 5.184469 4.530587 3.157452 3.669748 4.575710 2.901563 3.011958 0.962868 3.311135 2.555282 3.966672 3.458514 3.111802 4.169251 2.817099 1.876101 2.732455 3.052551 0.000000 3.727325 5.017052 4.172426 3.255286 3.175963 4.018061 2.051995 3.194800 1.519051 2.873606 2.358019 3.350184 3.052578 2.424731 3.582634 2.996799 2.180702 1.755189 2.144924 0.983661 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:1.8448,-.6807,-.0981;3.0083,-1.4182,-.3216;2.1666,.4052,.7628;1.3672,-.14,-1.3125;.7952,-1.5126,.472;1.1731,-2.1439,1.0848;-.7802,-.9109,.9859;.6205,2.0546,-1.1444;-.9783,-.2328,-1.7808;-4.2035,-1.4085,.0188;-3.8505,-1.0583,-.8021;-.1845,1.9259,1.7394;-.2681,2.312,.8471;-3.5127,-1.1831,.6521;.6573,1.4573,1.6833;-.2004,2.5413,-1.0183;-.8751,1.8828,-1.2693;-1.6001,-.4015,1.1619;-1.2617,.4458,1.5163;-1.7619,.2441,-1.4882;-1.7859,.0466,-.5249; 1.0283079 0.5373890 0.4775575 -24.50476 -24.50094 -24.49543 -19.00930 -19.00607 -19.00068 -18.99951 -18.99922 -18.98819 -6.71061 -1.05785 -1.01453 -1.01016 -0.91094 -0.89735 -0.89456 -0.89060 -0.88197 -0.87145 -0.43757 -0.41767 -0.41308 -0.41005 -0.40771 -0.40573 -0.38753 -0.36204 -0.35785 -0.31104 -0.29625 -0.29219 -0.28920 -0.28334 -0.27304 -0.26933 -0.26534 -0.24893 -0.24475 -0.22687 -0.21923 -0.20796 -0.20318 -0.20173 -0.19476 -0.19269 -0.18409 0.10290 0.12580 0.13902 0.14229 0.17064 0.19363 0.19573 0.20775 0.21743 0.23459 0.23744 0.24843 0.25570 0.26323 0.27096 0.27273 0.28654 0.29095 0.29208 0.29351 0.31589 0.31805 0.32538 0.32883 0.33983 0.34170 0.35664 0.36392 0.36748 0.36910 0.37194 0.38056 0.38611 0.39514 0.40381 0.40409 0.41347 0.41914 0.42853 0.43295 0.44277 0.45458 0.46620 0.47840 0.49898 0.51450 0.52052 0.53834 0.54317 0.57936 0.59664 0.60039 0.61618 0.62614 0.62920 0.63238 0.64853 0.67014 0.67690 0.68027 0.69108 0.69508 0.70468 0.72347 0.73657 0.75511 0.76316 0.77104 0.79766 0.88078 1.06207 1.07508 1.08758 1.09594 1.09856 1.10469 1.11362 1.12165 1.12644 1.13934 1.14867 1.15520 1.16253 1.17569 1.19445 1.21923 1.22765 1.23768 1.26484 1.32199 1.33859 1.37444 1.38602 1.39151 1.40292 1.42077 1.43127 1.43922 1.46546 1.47057 1.48006 1.48677 1.50023 1.50622 1.53118 1.54077 1.54559 1.54641 1.55189 1.56617 1.58658 1.59119 1.60097 1.61497 1.62362 1.62987 1.65299 1.67740 1.67857 1.68673 1.72531 1.74190 1.78283 1.82290 1.84754 1.87944 1.89093 1.90527 1.93126 1.95124 2.13184 2.13553 2.16181 2.17075 2.18175 2.21945 2.25930 2.29846 2.32794 2.36221 2.37902 2.40344 2.42864 2.46540 2.48231 2.50728 2.58406 2.59472 2.71191 2.74542 2.75406 2.77303 2.79100 2.81836 2.85089 2.88159 2.89935 2.94419 3.19673 3.20562 3.23627 3.23819 3.24568 3.25325 3.26109 3.26602 3.27302 3.27454 3.30067 3.32666 3.35304 3.44957 3.47058 3.48415 3.49446 3.50659 3.64312 3.78263 3.80434 3.83679 3.88108 3.91721 3.92796 3.94385 3.94721 3.95190 3.97683 3.98121 4.01306 4.01768 4.02992 4.03414 4.04010 4.04958 4.07379 4.09874 4.11428 4.24465 4.37567 4.39436 4.50183 4.78664 4.80146 5.06030 5.14019 5.14642 5.17051 5.19030 5.21401 5.43644 5.46574 5.47930 5.52818 5.56008 5.60646 5.69803 5.75960 5.78288 5.78891 5.82413 5.84799 6.44065 6.45074 6.48247 6.51971 6.55308 6.57617 6.59081 6.72808 6.74323 14.69986 49.98672 50.02389 50.03848 50.04000 50.06022 50.08244 66.97096 66.98240 66.98690 1-A. 1.2419 -0.6374 0.2849 1.4247 -109.0434 -80.2422 -70.8788 -3.3705 3.9696 -3.4055 -22.3220 6.4793 15.8426 -3.3705 3.9696 -3.4055 92.1401 -32.9298 -7.8453 23.2259 60.9896 -1.7945 9.0571 -21.5828 5.6522 -11.9798 -2452.3392 -879.9917 -498.5303 -166.0260 37.1381 -31.8263 -6.0120 7.3978 -18.5355 -502.9626 -359.7577 -235.5561 -2.0669 11.1374 8.9377 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:-1.7588,.0778,-.2705;-3.1413,-.1628,-.32;-1.5055,1.4178,-.7184;-1.2874,-.0021,1.0812;-1.0229,-.8896,-1.0679;-1.5807,-1.2251,-1.7724;.7262,-.694,-1.3297;-.0499,1.4599,1.8201;.4537,-1.16,1.4991;3.3817,-2.6839,-.4;2.9563,-2.6122,.4634;1.2054,2.2309,-.7877;1.2561,2.2135,.1883;2.9523,-1.9719,-.903;.2547,2.1084,-.9464;.8771,1.6853,1.9906;1.2887,.8011,2.0181;1.6828,-.4938,-1.2268;1.7133,.4859,-1.2029;1.4185,-1.0787,1.4883;1.5989,-.8637,.5476; 0.000000 1.404215 0.000000 1.435340 2.309270 0.000000 1.433772 2.329457 2.302658 0.000000 1.453748 2.361218 2.383106 2.340202 0.000000 1.996305 2.381903 2.846353 3.118512 0.959185 0.000000 2.809371 4.032250 3.132730 3.216481 1.779309 2.408265 0.000000 3.033253 4.095093 2.926507 2.052933 3.848042 4.739060 3.893961 0.000000 3.091753 4.150674 3.924440 2.132367 2.973764 3.853053 2.879853 2.687130 0.000000 5.836767 6.993668 6.388276 5.584445 4.802671 5.351315 3.446113 5.820278 3.808063 0.000000 5.477825 6.617709 6.127420 5.020277 4.598497 5.244725 3.444999 5.240210 3.073148 0.965117 0.000000 3.699929 4.984230 2.831113 3.833171 3.844646 4.547120 3.013072 2.995184 4.158485 5.389053 5.299648 0.000000 3.722963 5.024129 3.013569 3.489270 4.049776 4.869871 3.322442 2.221766 3.707062 5.371089 5.123790 0.977505 0.000000 5.176426 6.383141 5.603239 5.078601 4.123156 4.675610 2.602035 5.310933 3.559787 0.971803 1.508997 4.552858 4.646029 0.000000 2.938401 4.133255 1.904580 3.308108 3.261173 3.894078 2.867587 2.857782 4.086932 5.748324 5.618756 0.971610 1.517004 4.891642 0.000000 3.826764 4.990188 3.617602 2.891224 4.426594 5.354601 4.087609 0.969150 2.918358 5.574772 5.012390 2.850365 1.915939 5.104415 3.031888 0.000000 3.879134 5.101063 3.959352 2.856392 4.210161 5.167886 3.709401 1.505046 2.193730 4.729995 4.104678 3.150244 2.311719 4.357769 3.400975 0.975741 0.000000 3.617432 4.919768 3.752110 3.793544 2.739114 3.388685 0.982788 4.012859 3.063523 2.892467 2.994345 2.800836 3.084468 1.975141 2.981583 3.968579 3.515909 0.000000 3.618181 4.976719 3.385875 3.802585 3.065461 3.755351 1.543640 3.632672 3.405385 3.670977 3.730934 1.864208 2.264723 2.768749 2.196799 3.512330 3.264151 0.980489 0.000000 3.811332 4.990117 4.433096 2.940562 3.539882 4.432749 2.927219 2.951440 0.968284 3.161657 2.401388 4.022351 3.543275 2.978034 4.176161 2.861010 1.957336 2.789968 3.126937 0.000000 3.581834 4.869659 4.055270 3.059055 3.079654 3.952574 2.077148 3.120406 1.518127 2.718328 2.215154 3.393239 3.116928 2.272448 3.587780 3.016748 2.242798 1.814447 2.213281 0.981744 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:1.7518,-.6931,-.075;2.9289,-1.4006,-.3678;2.0619,.3587,.8511;1.241,-.0648,-1.2582;.7224,-1.5721,.4552;1.127,-2.3295,.8827;-.7984,-.8973,1.0857;.6542,1.9016,-1.1988;-.8286,-.2764,-1.7263;-4.0529,-1.2955,.0248;-3.6636,-1.0437,-.8216;-.1062,1.9707,1.6974;-.1931,2.3574,.8038;-3.361,-1.0379,.6567;.7244,1.4718,1.6256;-.1146,2.4845,-1.1063;-.8416,1.8872,-1.3647;-1.602,-.3521,1.237;-1.2453,.5011,1.5628;-1.6825,.1258,-1.5106;-1.7313,.0018,-.5379; 1.0316277 0.5687526 0.5079680 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.93D-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 4.88601299e-01 -2.50775418e-01 1.12071309e-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 0.000626404 -0.002691321 -0.000841050 -0.008705614 -0.002342880 -0.001647897 0.004859695 0.008324901 -0.002598050 0.006005790 -0.000256070 0.007891185 0.004176152 -0.002084680 -0.001270222 -0.001798749 -0.000485837 -0.001439957 -0.003579964 -0.000348100 -0.000414852 -0.005225242 -0.001369886 -0.000310890 -0.004534499 -0.000597627 0.000543831 0.003524822 -0.003305761 -0.001379696 -0.001968624 0.000626030 0.004939759 0.003409938 -0.000324298 -0.001712691 0.000299909 0.001348525 0.002851235 -0.003399535 0.004668987 -0.003349706 -0.005904245 -0.000127019 -0.000794643 0.002712937 0.003087182 -0.000708449 0.000949353 -0.002819831 0.001387110 0.004238986 -0.002273645 0.000792820 0.000751627 0.001743207 -0.001358933 0.003048476 0.000026848 0.001586049 0.000512380 -0.000798724 -0.002164953 0.008705614 0.003128095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.051970665877 -783.051972200651 -0.000001534774 -783.051972207106 -0.000000006455 -783.051972217570 -0.000000010464 -783.051972218518 -0.000000000948 -783.051972218522 -0.000000000005 -783.051972219 6 7.806865674134e+02 -3.190921419150e+03 9.678838810754e+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) PT9236.100S Wed Jun 28 08:54:10 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 0.984187 -0.423792 -0.471528 -0.473089 -0.814347 0.256106 0.403783 0.279807 0.278168 -0.600224 0.273529 -0.668703 0.375045 0.337610 0.286633 -0.654662 0.366353 -0.829587 0.397640 -0.658638 0.355707 -1.00000 -24.51464 -24.50791 -24.50449 -19.00428 -19.00250 -18.99902 -18.99608 -18.99411 -18.98957 -6.72270 -1.06245 -1.02154 -1.01671 -0.90466 -0.89275 -0.88949 -0.88094 -0.87850 -0.87286 -0.44505 -0.41370 -0.41209 -0.40566 -0.40330 -0.39596 -0.38822 -0.36760 -0.36306 -0.31203 -0.29662 -0.29423 -0.28823 -0.28620 -0.27636 -0.26815 -0.25844 -0.25573 -0.24738 -0.23470 -0.22453 -0.20427 -0.20029 -0.19774 -0.19033 -0.18843 -0.18470 0.10257 0.12708 0.14019 0.14135 0.17745 0.19712 0.19898 0.21347 0.22300 0.23604 0.24210 0.25459 0.25830 0.26617 0.27642 0.27755 0.28849 0.29359 0.29764 0.30007 0.31403 0.32584 0.32747 0.32809 0.34168 0.34489 0.35645 0.36102 0.36521 0.36814 0.37208 0.38129 0.38656 0.38987 0.40403 0.40524 0.41665 0.41839 0.42443 0.43281 0.43640 0.45564 0.46803 0.47065 0.49895 0.51079 0.52462 0.53276 0.54307 0.57161 0.59461 0.60176 0.61830 0.62645 0.62808 0.63231 0.65364 0.66840 0.67884 0.68583 0.69015 0.70819 0.71312 0.72114 0.73097 0.74820 0.75287 0.77853 0.78790 0.88217 1.06507 1.07411 1.08974 1.09943 1.10517 1.11259 1.12016 1.12791 1.13971 1.14067 1.14803 1.15889 1.16823 1.18144 1.18943 1.21597 1.22674 1.23838 1.26200 1.32733 1.33817 1.37194 1.38219 1.39690 1.41392 1.42410 1.44087 1.44596 1.46205 1.46907 1.48185 1.48204 1.50930 1.51424 1.53691 1.54095 1.54477 1.54891 1.55734 1.56745 1.57615 1.59815 1.60708 1.61409 1.62614 1.64546 1.66069 1.66128 1.68178 1.69241 1.72978 1.74610 1.77962 1.83677 1.86562 1.88570 1.89199 1.90825 1.93430 1.96058 2.12007 2.15254 2.17937 2.18658 2.20376 2.23073 2.24952 2.31452 2.35058 2.36088 2.36956 2.38997 2.40251 2.43185 2.46969 2.51091 2.55819 2.61061 2.69326 2.72226 2.75069 2.76775 2.79978 2.81966 2.85626 2.88166 2.88828 2.95010 3.18087 3.21065 3.23969 3.24184 3.24413 3.25359 3.26470 3.26980 3.27589 3.28118 3.30424 3.31963 3.34901 3.45172 3.48080 3.48334 3.48842 3.50175 3.63440 3.77847 3.81067 3.83574 3.87091 3.91208 3.92316 3.94029 3.94337 3.95958 3.97335 3.97851 4.00440 4.01831 4.03240 4.03463 4.04052 4.05383 4.06994 4.08335 4.10482 4.22634 4.34899 4.36402 4.47778 4.77246 4.79178 5.07111 5.14415 5.14736 5.16116 5.20001 5.21201 5.43042 5.46941 5.48472 5.53229 5.55949 5.60470 5.69688 5.75289 5.76588 5.78112 5.82293 5.84861 6.43909 6.44810 6.48196 6.52532 6.54915 6.58141 6.60387 6.72611 6.76184 14.66887 49.99605 50.02356 50.03640 50.04046 50.05313 50.07614 66.96292 66.97237 66.97758 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 0.986519 -0.417405 -0.471522 -0.493323 -0.805608 0.266843 0.390264 0.280662 0.285577 -0.617272 0.276504 -0.663536 0.363734 0.349447 0.285424 -0.630870 0.333406 -0.810083 0.397770 -0.642946 0.336415 -1.00000 7.64608349e-01 -4.15744906e-01 3.62393134e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9434 -1.0567 0.0921 2.2141 -107.3352 -78.4974 -72.3893 -4.7237 3.3310 -3.0329 -21.2612 7.5765 13.6847 -4.7237 3.3310 -3.0329 95.0490 -38.8919 -7.9773 20.0649 56.1793 -2.6290 8.5798 -20.3752 5.5270 -10.4260 -2273.2039 -842.7868 -514.6609 -143.7160 36.3441 -41.5921 -6.1127 2.3497 -15.0433 -460.4467 -344.9501 -240.9416 -1.1390 15.2576 4.5277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0519722 9.581E-9 2.088E-5 -11.1788575,-0.1427479,11.3216053,9.0600325,2.503899,-1.0820156 C01 [X(B1F3H11O6)] -0.8411026 -0.0399819 -0.2230041 -0.000017655 0.000015274 0.000048302 -0.000010581 -0.000007370 -0.000006133 0.000009768 0.000009928 -0.000008813 -0.000005987 0.000002354 -0.000014696 0.000071995 -0.000024807 -0.000036442 -0.000023957 0.000002612 0.000003013 -0.000026914 -0.000037999 0.000015967 -0.000004829 -0.000004189 0.000000169 -0.000005911 0.000008726 0.000003121 0.000007781 -0.000000490 -0.000010724 -0.000002908 0.000005020 0.000009207 0.000002837 -0.000006535 0.000019250 0.000018273 -0.000002652 -0.000010944 -0.000002572 -0.000024108 0.000002880 -0.000009532 -0.000009762 -0.000003630 -0.000018390 0.000017039 0.000020409 0.000001263 -0.000020930 -0.000013770 0.000017620 0.000050036 0.000043546 -0.000007184 0.000029147 -0.000042064 0.000007145 -0.000011062 0.000023055 -0.000000266 0.000009766 -0.000041701 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:-1.7588,.0778,-.2705;-3.1413,-.1628,-.32;-1.5055,1.4178,-.7184;-1.2874,-.0021,1.0812;-1.0229,-.8896,-1.0679;-1.5807,-1.2251,-1.7724;.7262,-.694,-1.3297;-.0499,1.4599,1.8201;.4537,-1.16,1.4991;3.3817,-2.6839,-.4;2.9563,-2.6122,.4634;1.2054,2.2309,-.7877;1.2561,2.2135,.1883;2.9523,-1.9719,-.903;.2547,2.1084,-.9464;.8771,1.6853,1.9906;1.2887,.8011,2.0181;1.6828,-.4938,-1.2268;1.7133,.4859,-1.2029;1.4185,-1.0787,1.4883;1.5989,-.8637,.5476; Gaussian 16 GINC-CIBELES2-038 LAMSABHI Optimization acidity/ CONF17 gas 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:-1.7588,.0778,-.2705;-3.1413,-.1628,-.32;-1.5055,1.4178,-.7184;-1.2874,-.0021,1.0812;-1.0229,-.8896,-1.0679;-1.5807,-1.2251,-1.7724;.7262,-.694,-1.3297;-.0499,1.4599,1.8201;.4537,-1.16,1.4991;3.3817,-2.6839,-.4;2.9563,-2.6122,.4634;1.2054,2.2309,-.7877;1.2561,2.2135,.1883;2.9523,-1.9719,-.903;.2547,2.1084,-.9464;.8771,1.6853,1.9906;1.2887,.8011,2.0181;1.6828,-.4938,-1.2268;1.7133,.4859,-1.2029;1.4185,-1.0787,1.4883;1.5989,-.8637,.5476; Optimization acidity/ CONF17 gas 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/gas/CONF17/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 9 10 10 12 12 12 13 14 16 17 18 18 20 2 3 4 5 6 7 18 16 20 11 14 13 15 19 16 18 17 20 19 21 21 1.4042 1.4353 1.4338 1.4537 0.9592 1.7793 0.9828 0.9691 0.9683 0.9651 0.9718 0.9775 0.9716 1.8642 1.9159 1.9751 0.9757 1.9573 0.9805 1.8144 0.9817 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 A29 2 2 2 3 3 4 1 1 6 11 13 13 15 12 10 8 8 13 16 7 7 7 14 14 19 12 9 9 17 1 1 1 1 1 1 5 5 5 10 12 12 12 13 14 16 16 16 17 18 18 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 7 7 14 15 19 19 16 18 13 17 17 20 14 19 21 19 21 21 18 17 21 21 108.8246 110.3282 111.4067 106.7521 111.1479 108.2787 109.9559 120.3405 120.1374 102.3505 102.2107 101.0443 96.4449 159.0577 156.5108 95.0387 101.4005 101.1207 152.959 119.3611 103.6741 90.907 136.3692 73.5527 100.4447 158.7905 90.6608 102.2475 93.508 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 A30 A31 A32 A33 5 18 5 18 7 21 7 21 18 20 18 20 8 1 8 1 -1 -1 -2 -2 165.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4744 175.9119 177.2121 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 2 2 3 3 4 4 1 1 1 6 6 6 11 15 19 13 15 12 12 10 10 10 8 13 16 16 7 14 21 7 7 14 14 19 19 1 1 1 1 1 1 5 5 5 5 5 5 10 12 12 12 12 13 13 14 14 14 16 16 17 17 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 18 18 18 18 18 18 14 13 13 19 19 16 16 18 18 18 17 17 20 20 19 19 19 20 20 20 20 20 20 6 7 6 7 6 7 14 19 21 14 19 21 18 16 16 18 18 8 17 7 19 21 20 20 9 21 12 12 12 9 17 9 17 9 17 26.5213 172.768 -95.0297 51.217 148.0185 -65.7348 131.2662 -33.6069 65.7304 -84.3192 110.8078 -149.8549 -3.9766 38.8115 -60.3519 61.3082 -42.5145 -31.6454 71.0378 -70.7247 98.7663 10.8139 30.594 -66.9304 -38.82 63.4931 39.4171 -131.1671 -54.1039 -8.1783 -99.3316 -129.2537 139.593 95.384 4.2307 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. 0.00042 0.00067 0.00076 0.00105 0.00144 0.00198 0.00220 0.00282 0.00402 0.00432 0.00610 0.00738 0.00779 0.00988 0.01181 0.01348 0.01507 0.01531 0.01777 0.01900 0.02036 0.02239 0.02381 0.02417 0.02967 0.03108 0.04210 0.04453 0.04511 0.05237 0.08218 0.09236 0.09996 0.10563 0.10752 0.11187 0.16512 0.17548 0.17751 0.19474 0.25846 0.28444 0.31627 0.35660 0.38566 0.44479 0.45097 0.45791 0.47606 0.48693 0.49727 0.50854 0.51126 0.51456 0.52753 0.54829 1.11452 Angle between quadratic step and forces= 68.77 degrees. 1 2 3 0.00386024 0.00001273 0.00000000 0.00000948 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.65358 2.71240 2.70944 2.74718 1.81260 3.36241 1.85720 1.83143 1.82979 1.82381 1.83644 1.84722 1.83608 3.52284 3.62060 3.73247 1.84388 3.69883 1.85286 3.42881 1.85523 1.89935 1.92559 1.94441 1.86318 1.93990 1.88982 1.91909 2.10034 2.09679 1.78635 1.78391 1.76356 1.68328 2.77608 2.73163 1.65874 1.76977 1.76489 2.66964 2.08324 1.80945 1.58663 2.38009 1.28374 1.75309 2.77142 1.58233 1.78456 1.63202 2.88128 3.01025 3.07024 3.09294 0.46288 3.01537 -1.65858 0.89390 2.58341 -1.14729 2.29103 -0.58655 1.14721 -1.47165 1.93396 -2.61546 -0.06940 0.67739 -1.05334 1.07003 -0.74202 -0.55232 1.23984 -1.23438 1.72380 0.18874 0.53397 -1.16816 -0.67754 1.10816 0.68796 -2.28930 -0.94429 -0.14274 -1.73366 -2.25590 2.43636 1.66477 0.07384 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -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 0.00004 -0.00005 -0.00005 0.00022 0.00000 -0.00123 0.00009 -0.00001 0.00003 0.00011 -0.00015 -0.00007 0.00004 -0.00002 0.00167 0.00515 0.00006 -0.00065 0.00000 -0.00233 0.00022 0.00020 -0.00000 -0.00021 -0.00006 -0.00015 0.00024 -0.00025 0.00030 0.00202 -0.00023 0.00005 0.00037 -0.00048 -0.00057 -0.00283 0.00021 0.00000 -0.00087 0.00065 -0.00609 0.00013 -0.00017 0.00615 -0.00026 0.00119 -0.00106 -0.00062 0.00005 -0.00046 -0.00032 0.00011 0.00000 -0.00140 -0.00490 -0.00096 -0.00490 -0.00096 -0.00488 -0.00094 0.00225 -0.00080 0.00035 0.00607 0.00302 0.00416 -0.00248 -0.00315 -0.00275 -0.00508 -0.00508 0.00220 0.00213 -0.00005 0.00136 0.00192 0.00039 0.00037 -0.00010 -0.00010 0.00581 0.00512 0.00566 -0.00089 -0.00031 0.00525 0.00582 -0.00081 -0.00023 0.00004 -0.00005 -0.00005 0.00022 0.00000 -0.00123 0.00009 -0.00001 0.00003 0.00011 -0.00015 -0.00007 0.00004 -0.00002 0.00167 0.00515 0.00006 -0.00065 0.00000 -0.00233 0.00022 0.00020 -0.00000 -0.00021 -0.00006 -0.00015 0.00024 -0.00025 0.00030 0.00202 -0.00023 0.00005 0.00037 -0.00048 -0.00057 -0.00283 0.00021 0.00000 -0.00088 0.00065 -0.00609 0.00013 -0.00017 0.00615 -0.00026 0.00119 -0.00106 -0.00062 0.00005 -0.00046 -0.00031 0.00011 0.00001 -0.00140 -0.00490 -0.00096 -0.00490 -0.00096 -0.00488 -0.00094 0.00225 -0.00080 0.00035 0.00607 0.00302 0.00417 -0.00248 -0.00315 -0.00275 -0.00508 -0.00508 0.00220 0.00213 -0.00004 0.00136 0.00192 0.00039 0.00037 -0.00010 -0.00010 0.00581 0.00512 0.00566 -0.00089 -0.00032 0.00525 0.00582 -0.00081 -0.00023 2.65362 2.71235 2.70938 2.74740 1.81260 3.36117 1.85729 1.83142 1.82982 1.82392 1.83629 1.84715 1.83611 3.52282 3.62227 3.73763 1.84394 3.69818 1.85286 3.42648 1.85545 1.89954 1.92559 1.94420 1.86311 1.93975 1.89006 1.91884 2.10063 2.09881 1.78612 1.78396 1.76393 1.68280 2.77551 2.72880 1.65895 1.76978 1.76401 2.67029 2.07715 1.80958 1.58646 2.38625 1.28348 1.75428 2.77035 1.58171 1.78461 1.63156 2.88097 3.01036 3.07025 3.09153 0.45799 3.01441 -1.66348 0.89294 2.57853 -1.14823 2.29327 -0.58735 1.14756 -1.46558 1.93699 -2.61129 -0.07189 0.67424 -1.05609 1.06495 -0.74710 -0.55012 1.24198 -1.23442 1.72516 0.19065 0.53435 -1.16779 -0.67764 1.10806 0.69377 -2.28418 -0.93863 -0.14363 -1.73398 -2.25065 2.44218 1.66396 0.07361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.014535 0.003862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.254777e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 659.3207745771 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) -0.0217761349 0.000000 1.404215 0.000000 1.435340 2.309270 0.000000 1.433772 2.329457 2.302658 0.000000 1.453748 2.361218 2.383106 2.340202 0.000000 1.996305 2.381903 2.846353 3.118512 0.959185 0.000000 2.809371 4.032250 3.132730 3.216481 1.779309 2.408265 0.000000 3.033253 4.095093 2.926507 2.052933 3.848042 4.739060 3.893961 0.000000 3.091753 4.150674 3.924440 2.132367 2.973764 3.853053 2.879853 2.687130 0.000000 5.836767 6.993668 6.388276 5.584445 4.802671 5.351315 3.446113 5.820278 3.808063 0.000000 5.477825 6.617709 6.127420 5.020277 4.598497 5.244725 3.444999 5.240210 3.073148 0.965117 0.000000 3.699929 4.984230 2.831113 3.833171 3.844646 4.547120 3.013072 2.995184 4.158485 5.389053 5.299648 0.000000 3.722963 5.024129 3.013569 3.489270 4.049776 4.869871 3.322442 2.221766 3.707062 5.371089 5.123790 0.977505 0.000000 5.176426 6.383141 5.603239 5.078601 4.123156 4.675610 2.602035 5.310933 3.559787 0.971803 1.508997 4.552858 4.646029 0.000000 2.938401 4.133255 1.904580 3.308108 3.261173 3.894078 2.867587 2.857782 4.086932 5.748324 5.618756 0.971610 1.517004 4.891642 0.000000 3.826764 4.990188 3.617602 2.891224 4.426594 5.354601 4.087609 0.969150 2.918358 5.574772 5.012390 2.850365 1.915939 5.104415 3.031888 0.000000 3.879134 5.101063 3.959352 2.856392 4.210161 5.167886 3.709401 1.505046 2.193730 4.729995 4.104678 3.150244 2.311719 4.357769 3.400975 0.975741 0.000000 3.617432 4.919768 3.752110 3.793544 2.739114 3.388685 0.982788 4.012859 3.063523 2.892467 2.994345 2.800836 3.084468 1.975141 2.981583 3.968579 3.515909 0.000000 3.618181 4.976719 3.385875 3.802585 3.065461 3.755351 1.543640 3.632672 3.405385 3.670977 3.730934 1.864208 2.264723 2.768749 2.196799 3.512330 3.264151 0.980489 0.000000 3.811332 4.990117 4.433096 2.940562 3.539882 4.432749 2.927219 2.951440 0.968284 3.161657 2.401388 4.022351 3.543275 2.978034 4.176161 2.861010 1.957336 2.789968 3.126937 0.000000 3.581834 4.869659 4.055270 3.059055 3.079654 3.952574 2.077148 3.120406 1.518127 2.718328 2.215154 3.393239 3.116928 2.272448 3.587780 3.016748 2.242798 1.814447 2.213281 0.981744 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:1.7518,-.6931,-.075;2.9289,-1.4006,-.3678;2.0619,.3587,.8511;1.241,-.0648,-1.2582;.7224,-1.5721,.4552;1.127,-2.3295,.8827;-.7984,-.8973,1.0857;.6542,1.9016,-1.1988;-.8286,-.2764,-1.7263;-4.0529,-1.2955,.0248;-3.6636,-1.0437,-.8216;-.1062,1.9707,1.6974;-.1931,2.3574,.8038;-3.361,-1.0379,.6567;.7244,1.4718,1.6256;-.1146,2.4845,-1.1063;-.8416,1.8872,-1.3647;-1.602,-.3521,1.237;-1.2453,.5011,1.5628;-1.6825,.1258,-1.5106;-1.7313,.0018,-.5379; 1.0316277 0.5687526 0.5079680 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.93D-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 -783.051972218541 -783.051972219 1 7.806865662816e+02 -3.190921376207e+03 9.678838392650e+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 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= 3.33D+01 1.16D+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= 3.05D+00 2.33D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.00D-02 1.98D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.55D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.97D-07 5.48D-05. 47 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.67D-10 2.71D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.07D-13 7.32D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.60D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 371 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.192 0.558 69.052 0.202 -0.251 66.135 82.419 -0.953 80.825 0.260 -0.174 80.802 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3158.600S Wed Jun 28 09:00:46 2023 -24.51464 -24.50791 -24.50449 -19.00428 -19.00250 -18.99902 -18.99608 -18.99411 -18.98957 -6.72270 -1.06245 -1.02154 -1.01671 -0.90466 -0.89275 -0.88949 -0.88094 -0.87850 -0.87286 -0.44505 -0.41370 -0.41209 -0.40566 -0.40330 -0.39596 -0.38822 -0.36760 -0.36306 -0.31203 -0.29662 -0.29423 -0.28823 -0.28620 -0.27636 -0.26815 -0.25844 -0.25573 -0.24738 -0.23470 -0.22453 -0.20427 -0.20029 -0.19774 -0.19033 -0.18843 -0.18470 0.10257 0.12708 0.14019 0.14135 0.17745 0.19712 0.19898 0.21347 0.22300 0.23604 0.24210 0.25459 0.25830 0.26617 0.27642 0.27755 0.28849 0.29359 0.29764 0.30007 0.31403 0.32584 0.32747 0.32809 0.34168 0.34489 0.35645 0.36102 0.36521 0.36814 0.37208 0.38129 0.38656 0.38987 0.40403 0.40524 0.41665 0.41839 0.42443 0.43281 0.43640 0.45564 0.46803 0.47065 0.49895 0.51079 0.52462 0.53276 0.54307 0.57161 0.59461 0.60176 0.61830 0.62645 0.62808 0.63231 0.65364 0.66840 0.67884 0.68583 0.69015 0.70819 0.71312 0.72114 0.73096 0.74820 0.75287 0.77853 0.78790 0.88217 1.06507 1.07411 1.08974 1.09943 1.10517 1.11259 1.12016 1.12791 1.13971 1.14067 1.14803 1.15889 1.16823 1.18144 1.18943 1.21597 1.22674 1.23838 1.26200 1.32733 1.33816 1.37194 1.38219 1.39690 1.41392 1.42410 1.44087 1.44596 1.46205 1.46907 1.48185 1.48204 1.50930 1.51424 1.53691 1.54095 1.54477 1.54891 1.55734 1.56745 1.57615 1.59815 1.60708 1.61409 1.62614 1.64546 1.66069 1.66128 1.68178 1.69241 1.72978 1.74610 1.77962 1.83677 1.86562 1.88570 1.89199 1.90825 1.93430 1.96058 2.12007 2.15254 2.17937 2.18658 2.20376 2.23073 2.24952 2.31452 2.35058 2.36088 2.36956 2.38997 2.40251 2.43185 2.46969 2.51091 2.55819 2.61061 2.69326 2.72226 2.75069 2.76775 2.79978 2.81966 2.85626 2.88166 2.88828 2.95010 3.18087 3.21065 3.23969 3.24184 3.24413 3.25359 3.26470 3.26980 3.27589 3.28118 3.30424 3.31963 3.34901 3.45172 3.48080 3.48334 3.48842 3.50175 3.63440 3.77847 3.81067 3.83574 3.87091 3.91208 3.92316 3.94029 3.94337 3.95958 3.97335 3.97851 4.00440 4.01831 4.03240 4.03463 4.04052 4.05383 4.06994 4.08335 4.10482 4.22634 4.34899 4.36402 4.47778 4.77246 4.79178 5.07111 5.14415 5.14736 5.16116 5.20001 5.21201 5.43042 5.46941 5.48472 5.53229 5.55949 5.60470 5.69688 5.75289 5.76588 5.78112 5.82293 5.84861 6.43909 6.44810 6.48196 6.52532 6.54915 6.58141 6.60387 6.72611 6.76184 14.66887 49.99605 50.02356 50.03640 50.04046 50.05313 50.07614 66.96292 66.97237 66.97758 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 0.986518 -0.417405 -0.471522 -0.493322 -0.805608 0.266844 0.390264 0.280662 0.285577 -0.617272 0.276504 -0.663536 0.363734 0.349447 0.285424 -0.630870 0.333406 -0.810083 0.397770 -0.642946 0.336415 -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 0.986518 -0.417405 -0.471522 -0.493322 -0.538765 0.008679 -0.014378 -0.016802 -0.022049 -0.020954 -1.00000 7.64608104e-01 -4.15744550e-01 3.62394421e-02 7.21923590e+01 5.58259014e-01 6.90519460e+01 2.02215412e-01 -2.51454470e-01 6.61346916e+01 -3.9164 -2.6356 -0.0009 -0.0005 0.0007 6.3223 30.0667 36.1774 51.5759 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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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:-1.7588,.0778,-.2705;-3.1413,-.1628,-.32;-1.5055,1.4178,-.7184;-1.2874,-.0021,1.0812;-1.0229,-.8896,-1.0679;-1.5807,-1.2251,-1.7724;.7262,-.694,-1.3297;-.0499,1.4599,1.8201;.4537,-1.16,1.4991;3.3817,-2.6839,-.4;2.9563,-2.6122,.4634;1.2054,2.2309,-.7877;1.2561,2.2135,.1883;2.9523,-1.9719,-.903;.2547,2.1084,-.9464;.8771,1.6853,1.9906;1.2887,.8011,2.0181;1.6828,-.4938,-1.2268;1.7133,.4859,-1.2029;1.4185,-1.0787,1.4883;1.5989,-.8637,.5476; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF17 gas 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 46 659.3207745771 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) -0.0217761349 0.000000 1.404215 0.000000 1.435340 2.309270 0.000000 1.433772 2.329457 2.302658 0.000000 1.453748 2.361218 2.383106 2.340202 0.000000 1.996305 2.381903 2.846353 3.118512 0.959185 0.000000 2.809371 4.032250 3.132730 3.216481 1.779309 2.408265 0.000000 3.033253 4.095093 2.926507 2.052933 3.848042 4.739060 3.893961 0.000000 3.091753 4.150674 3.924440 2.132367 2.973764 3.853053 2.879853 2.687130 0.000000 5.836767 6.993668 6.388276 5.584445 4.802671 5.351315 3.446113 5.820278 3.808063 0.000000 5.477825 6.617709 6.127420 5.020277 4.598497 5.244725 3.444999 5.240210 3.073148 0.965117 0.000000 3.699929 4.984230 2.831113 3.833171 3.844646 4.547120 3.013072 2.995184 4.158485 5.389053 5.299648 0.000000 3.722963 5.024129 3.013569 3.489270 4.049776 4.869871 3.322442 2.221766 3.707062 5.371089 5.123790 0.977505 0.000000 5.176426 6.383141 5.603239 5.078601 4.123156 4.675610 2.602035 5.310933 3.559787 0.971803 1.508997 4.552858 4.646029 0.000000 2.938401 4.133255 1.904580 3.308108 3.261173 3.894078 2.867587 2.857782 4.086932 5.748324 5.618756 0.971610 1.517004 4.891642 0.000000 3.826764 4.990188 3.617602 2.891224 4.426594 5.354601 4.087609 0.969150 2.918358 5.574772 5.012390 2.850365 1.915939 5.104415 3.031888 0.000000 3.879134 5.101063 3.959352 2.856392 4.210161 5.167886 3.709401 1.505046 2.193730 4.729995 4.104678 3.150244 2.311719 4.357769 3.400975 0.975741 0.000000 3.617432 4.919768 3.752110 3.793544 2.739114 3.388685 0.982788 4.012859 3.063523 2.892467 2.994345 2.800836 3.084468 1.975141 2.981583 3.968579 3.515909 0.000000 3.618181 4.976719 3.385875 3.802585 3.065461 3.755351 1.543640 3.632672 3.405385 3.670977 3.730934 1.864208 2.264723 2.768749 2.196799 3.512330 3.264151 0.980489 0.000000 3.811332 4.990117 4.433096 2.940562 3.539882 4.432749 2.927219 2.951440 0.968284 3.161657 2.401388 4.022351 3.543275 2.978034 4.176161 2.861010 1.957336 2.789968 3.126937 0.000000 3.581834 4.869659 4.055270 3.059055 3.079654 3.952574 2.077148 3.120406 1.518127 2.718328 2.215154 3.393239 3.116928 2.272448 3.587780 3.016748 2.242798 1.814447 2.213281 0.981744 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:1.7518,-.6931,-.075;2.9289,-1.4006,-.3678;2.0619,.3587,.8511;1.241,-.0648,-1.2582;.7224,-1.5721,.4552;1.127,-2.3295,.8827;-.7984,-.8973,1.0857;.6542,1.9016,-1.1988;-.8286,-.2764,-1.7263;-4.0529,-1.2955,.0248;-3.6636,-1.0437,-.8216;-.1062,1.9707,1.6974;-.1931,2.3574,.8038;-3.361,-1.0379,.6567;.7244,1.4718,1.6256;-.1146,2.4845,-1.1063;-.8416,1.8872,-1.3647;-1.602,-.3521,1.237;-1.2453,.5011,1.5628;-1.6825,.1258,-1.5106;-1.7313,.0018,-.5379; 1.0316277 0.5687526 0.5079680 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.93D-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 -783.051972218547 -783.051972219 1 7.806865693066e+02 -3.190921381864e+03 9.678838418964e+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. PT41.800S Wed Jun 28 09:00:52 2023 -24.51464 -24.50791 -24.50449 -19.00428 -19.00250 -18.99902 -18.99608 -18.99411 -18.98957 -6.72270 -1.06245 -1.02154 -1.01671 -0.90466 -0.89275 -0.88949 -0.88094 -0.87850 -0.87286 -0.44505 -0.41370 -0.41209 -0.40566 -0.40330 -0.39596 -0.38822 -0.36760 -0.36306 -0.31203 -0.29662 -0.29423 -0.28823 -0.28620 -0.27636 -0.26815 -0.25844 -0.25573 -0.24738 -0.23470 -0.22453 -0.20427 -0.20029 -0.19774 -0.19033 -0.18843 -0.18470 0.10257 0.12708 0.14019 0.14135 0.17745 0.19712 0.19898 0.21347 0.22300 0.23604 0.24210 0.25459 0.25830 0.26617 0.27642 0.27755 0.28849 0.29359 0.29764 0.30007 0.31403 0.32584 0.32747 0.32809 0.34168 0.34489 0.35645 0.36102 0.36521 0.36814 0.37208 0.38129 0.38656 0.38987 0.40403 0.40524 0.41665 0.41839 0.42443 0.43281 0.43640 0.45564 0.46803 0.47065 0.49895 0.51079 0.52462 0.53276 0.54307 0.57161 0.59461 0.60176 0.61830 0.62645 0.62808 0.63231 0.65364 0.66840 0.67884 0.68583 0.69015 0.70819 0.71312 0.72114 0.73097 0.74820 0.75287 0.77853 0.78790 0.88217 1.06507 1.07411 1.08974 1.09943 1.10517 1.11259 1.12016 1.12791 1.13971 1.14067 1.14803 1.15889 1.16823 1.18144 1.18943 1.21597 1.22674 1.23838 1.26200 1.32733 1.33817 1.37194 1.38219 1.39690 1.41392 1.42410 1.44087 1.44596 1.46205 1.46907 1.48185 1.48204 1.50930 1.51424 1.53691 1.54095 1.54477 1.54891 1.55734 1.56745 1.57615 1.59815 1.60708 1.61409 1.62614 1.64546 1.66069 1.66128 1.68178 1.69241 1.72978 1.74610 1.77962 1.83677 1.86562 1.88570 1.89199 1.90825 1.93430 1.96058 2.12007 2.15254 2.17937 2.18658 2.20376 2.23073 2.24952 2.31452 2.35058 2.36088 2.36956 2.38997 2.40251 2.43185 2.46969 2.51091 2.55819 2.61061 2.69326 2.72226 2.75069 2.76775 2.79978 2.81966 2.85626 2.88166 2.88828 2.95010 3.18087 3.21065 3.23969 3.24184 3.24413 3.25359 3.26470 3.26980 3.27589 3.28118 3.30424 3.31963 3.34901 3.45172 3.48080 3.48334 3.48842 3.50175 3.63440 3.77847 3.81067 3.83574 3.87091 3.91208 3.92316 3.94029 3.94337 3.95958 3.97335 3.97851 4.00440 4.01831 4.03240 4.03463 4.04052 4.05383 4.06994 4.08335 4.10482 4.22634 4.34899 4.36402 4.47778 4.77246 4.79178 5.07111 5.14415 5.14736 5.16116 5.20001 5.21201 5.43042 5.46941 5.48472 5.53229 5.55949 5.60470 5.69688 5.75289 5.76588 5.78112 5.82293 5.84861 6.43909 6.44810 6.48196 6.52532 6.54915 6.58141 6.60387 6.72611 6.76184 14.66887 49.99605 50.02356 50.03640 50.04046 50.05313 50.07614 66.96292 66.97237 66.97758 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 0.986519 -0.417405 -0.471522 -0.493323 -0.805608 0.266843 0.390264 0.280662 0.285577 -0.617272 0.276504 -0.663537 0.363734 0.349447 0.285424 -0.630870 0.333406 -0.810082 0.397770 -0.642946 0.336415 -1.00000 1.9434 -1.0567 0.0921 2.2141 -107.3352 -78.4974 -72.3893 -4.7237 3.3310 -3.0329 -21.2612 7.5765 13.6847 -4.7237 3.3310 -3.0329 95.0490 -38.8919 -7.9773 20.0649 56.1793 -2.6290 8.5798 -20.3752 5.5270 -10.4260 -2273.2039 -842.7868 -514.6609 -143.7160 36.3441 -41.5921 -6.1127 2.3497 -15.0433 -460.4467 -344.9501 -240.9416 -1.1390 15.2576 4.5277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-038 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0519722 RMSD=4.441e-09 Dipole=-0.8411022,-0.0399818,-0.2230046 Quadrupole=-11.1788577,-0.1427485,11.3216061,9.0600316,2.5038983,-1.0820143 PG=C01 [X(B1F3H11O6)] 0 -1.7587515944 0.0778328156 -0.2704940609 0 -3.1413053936 -0.1628156643 -0.3200361441 0 -1.5055345941 1.4177852082 -0.7183880623 0 -1.2873839099 -0.0020964661 1.0812178783 0 -1.0228719628 -0.8896027816 -1.0679470902 0 -1.580695657 -1.2251485959 -1.772416266 0 0.7261766683 -0.6940266259 -1.3297064428 0 -0.0499485719 1.4598669227 1.8201035976 0 0.4537427322 -1.1600421671 1.499102779 0 3.3816522842 -2.6839310671 -0.3999625231 0 2.9563124469 -2.6121761327 0.4633959069 0 1.2054142759 2.2308962968 -0.787712236 0 1.256056361 2.2134521863 0.1883244577 0 2.9522762367 -1.9719227383 -0.9030339608 0 0.2547023817 2.1084421883 -0.9463849039 0 0.8770643713 1.685309288 1.9906154034 0 1.2886831217 0.8010667112 2.0181194016 0 1.6828337183 -0.4937948319 -1.2268146763 0 1.7133207382 0.485928887 -1.2029132407 0 1.4185457352 -1.0787227758 1.4883152803 0 1.5989142952 -0.8636641162 0.547550741 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 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:-1.7588,.0778,-.2705;-3.1413,-.1628,-.32;-1.5055,1.4178,-.7184;-1.2874,-.0021,1.0812;-1.0229,-.8896,-1.0679;-1.5807,-1.2251,-1.7724;.7262,-.694,-1.3297;-.0499,1.4599,1.8201;.4537,-1.16,1.4991;3.3817,-2.6839,-.4;2.9563,-2.6122,.4634;1.2054,2.2309,-.7877;1.2561,2.2135,.1883;2.9523,-1.9719,-.903;.2547,2.1084,-.9464;.8771,1.6853,1.9906;1.2887,.8011,2.0181;1.6828,-.4938,-1.2268;1.7133,.4859,-1.2029;1.4185,-1.0787,1.4883;1.5989,-.8637,.5476; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF17 gas 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 46 659.3207745771 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) -0.0217761349 0.000000 1.404215 0.000000 1.435340 2.309270 0.000000 1.433772 2.329457 2.302658 0.000000 1.453748 2.361218 2.383106 2.340202 0.000000 1.996305 2.381903 2.846353 3.118512 0.959185 0.000000 2.809371 4.032250 3.132730 3.216481 1.779309 2.408265 0.000000 3.033253 4.095093 2.926507 2.052933 3.848042 4.739060 3.893961 0.000000 3.091753 4.150674 3.924440 2.132367 2.973764 3.853053 2.879853 2.687130 0.000000 5.836767 6.993668 6.388276 5.584445 4.802671 5.351315 3.446113 5.820278 3.808063 0.000000 5.477825 6.617709 6.127420 5.020277 4.598497 5.244725 3.444999 5.240210 3.073148 0.965117 0.000000 3.699929 4.984230 2.831113 3.833171 3.844646 4.547120 3.013072 2.995184 4.158485 5.389053 5.299648 0.000000 3.722963 5.024129 3.013569 3.489270 4.049776 4.869871 3.322442 2.221766 3.707062 5.371089 5.123790 0.977505 0.000000 5.176426 6.383141 5.603239 5.078601 4.123156 4.675610 2.602035 5.310933 3.559787 0.971803 1.508997 4.552858 4.646029 0.000000 2.938401 4.133255 1.904580 3.308108 3.261173 3.894078 2.867587 2.857782 4.086932 5.748324 5.618756 0.971610 1.517004 4.891642 0.000000 3.826764 4.990188 3.617602 2.891224 4.426594 5.354601 4.087609 0.969150 2.918358 5.574772 5.012390 2.850365 1.915939 5.104415 3.031888 0.000000 3.879134 5.101063 3.959352 2.856392 4.210161 5.167886 3.709401 1.505046 2.193730 4.729995 4.104678 3.150244 2.311719 4.357769 3.400975 0.975741 0.000000 3.617432 4.919768 3.752110 3.793544 2.739114 3.388685 0.982788 4.012859 3.063523 2.892467 2.994345 2.800836 3.084468 1.975141 2.981583 3.968579 3.515909 0.000000 3.618181 4.976719 3.385875 3.802585 3.065461 3.755351 1.543640 3.632672 3.405385 3.670977 3.730934 1.864208 2.264723 2.768749 2.196799 3.512330 3.264151 0.980489 0.000000 3.811332 4.990117 4.433096 2.940562 3.539882 4.432749 2.927219 2.951440 0.968284 3.161657 2.401388 4.022351 3.543275 2.978034 4.176161 2.861010 1.957336 2.789968 3.126937 0.000000 3.581834 4.869659 4.055270 3.059055 3.079654 3.952574 2.077148 3.120406 1.518127 2.718328 2.215154 3.393239 3.116928 2.272448 3.587780 3.016748 2.242798 1.814447 2.213281 0.981744 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:1.7518,-.6931,-.075;2.9289,-1.4006,-.3678;2.0619,.3587,.8511;1.241,-.0648,-1.2582;.7224,-1.5721,.4552;1.127,-2.3295,.8827;-.7984,-.8973,1.0857;.6542,1.9016,-1.1988;-.8286,-.2764,-1.7263;-4.0529,-1.2955,.0248;-3.6636,-1.0437,-.8216;-.1062,1.9707,1.6974;-.1931,2.3574,.8038;-3.361,-1.0379,.6567;.7244,1.4718,1.6256;-.1146,2.4845,-1.1063;-.8416,1.8872,-1.3647;-1.602,-.3521,1.237;-1.2453,.5011,1.5628;-1.6825,.1258,-1.5106;-1.7313,.0018,-.5379; 1.0316277 0.5687526 0.5079680 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.93D-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 -783.051972218547 -783.051972219 1 7.806865693066e+02 -3.190921381864e+03 9.678838418964e+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. PT1030.099S Wed Jun 28 09:03:19 2023 -24.51464 -24.50791 -24.50449 -19.00428 -19.00250 -18.99902 -18.99608 -18.99411 -18.98957 -6.72270 -1.06245 -1.02154 -1.01671 -0.90466 -0.89275 -0.88949 -0.88094 -0.87850 -0.87286 -0.44505 -0.41370 -0.41209 -0.40566 -0.40330 -0.39596 -0.38822 -0.36760 -0.36306 -0.31203 -0.29662 -0.29423 -0.28823 -0.28620 -0.27636 -0.26815 -0.25844 -0.25573 -0.24738 -0.23470 -0.22453 -0.20427 -0.20029 -0.19774 -0.19033 -0.18843 -0.18470 0.10257 0.12708 0.14019 0.14135 0.17745 0.19712 0.19898 0.21347 0.22300 0.23604 0.24210 0.25459 0.25830 0.26617 0.27642 0.27755 0.28849 0.29359 0.29764 0.30007 0.31403 0.32584 0.32747 0.32809 0.34168 0.34489 0.35645 0.36102 0.36521 0.36814 0.37208 0.38129 0.38656 0.38987 0.40403 0.40524 0.41665 0.41839 0.42443 0.43281 0.43640 0.45564 0.46803 0.47065 0.49895 0.51079 0.52462 0.53276 0.54307 0.57161 0.59461 0.60176 0.61830 0.62645 0.62808 0.63231 0.65364 0.66840 0.67884 0.68583 0.69015 0.70819 0.71312 0.72114 0.73097 0.74820 0.75287 0.77853 0.78790 0.88217 1.06507 1.07411 1.08974 1.09943 1.10517 1.11259 1.12016 1.12791 1.13971 1.14067 1.14803 1.15889 1.16823 1.18144 1.18943 1.21597 1.22674 1.23838 1.26200 1.32733 1.33817 1.37194 1.38219 1.39690 1.41392 1.42410 1.44087 1.44596 1.46205 1.46907 1.48185 1.48204 1.50930 1.51424 1.53691 1.54095 1.54477 1.54891 1.55734 1.56745 1.57615 1.59815 1.60708 1.61409 1.62614 1.64546 1.66069 1.66128 1.68178 1.69241 1.72978 1.74610 1.77962 1.83677 1.86562 1.88570 1.89199 1.90825 1.93430 1.96058 2.12007 2.15254 2.17937 2.18658 2.20376 2.23073 2.24952 2.31452 2.35058 2.36088 2.36956 2.38997 2.40251 2.43185 2.46969 2.51091 2.55819 2.61061 2.69326 2.72226 2.75069 2.76775 2.79978 2.81966 2.85626 2.88166 2.88828 2.95010 3.18087 3.21065 3.23969 3.24184 3.24413 3.25359 3.26470 3.26980 3.27589 3.28118 3.30424 3.31963 3.34901 3.45172 3.48080 3.48334 3.48842 3.50175 3.63440 3.77847 3.81067 3.83574 3.87091 3.91208 3.92316 3.94029 3.94337 3.95958 3.97335 3.97851 4.00440 4.01831 4.03240 4.03463 4.04052 4.05383 4.06994 4.08335 4.10482 4.22634 4.34899 4.36402 4.47778 4.77246 4.79178 5.07111 5.14415 5.14736 5.16116 5.20001 5.21201 5.43042 5.46941 5.48472 5.53229 5.55949 5.60470 5.69688 5.75289 5.76588 5.78112 5.82293 5.84861 6.43909 6.44810 6.48196 6.52532 6.54915 6.58141 6.60387 6.72611 6.76184 14.66887 49.99605 50.02356 50.03640 50.04046 50.05313 50.07614 66.96292 66.97237 66.97758 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 0.986519 -0.417405 -0.471522 -0.493323 -0.805608 0.266843 0.390264 0.280662 0.285577 -0.617272 0.276504 -0.663537 0.363734 0.349447 0.285424 -0.630870 0.333406 -0.810082 0.397770 -0.642946 0.336415 -1.00000 1.9434 -1.0567 0.0921 2.2141 -107.3352 -78.4974 -72.3893 -4.7237 3.3310 -3.0329 -21.2612 7.5765 13.6847 -4.7237 3.3310 -3.0329 95.0490 -38.8919 -7.9773 20.0649 56.1793 -2.6290 8.5798 -20.3752 5.5270 -10.4260 -2273.2039 -842.7868 -514.6609 -143.7160 36.3441 -41.5921 -6.1127 2.3497 -15.0433 -460.4467 -344.9501 -240.9416 -1.1390 15.2576 4.5277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-038 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0519722 RMSD=4.441e-09 Dipole=-0.8411022,-0.0399818,-0.2230046 Quadrupole=-11.1788577,-0.1427485,11.3216061,9.0600316,2.5038983,-1.0820143 PG=C01 [X(B1F3H11O6)] 0 -1.7587515944 0.0778328156 -0.2704940609 0 -3.1413053936 -0.1628156643 -0.3200361441 0 -1.5055345941 1.4177852082 -0.7183880623 0 -1.2873839099 -0.0020964661 1.0812178783 0 -1.0228719628 -0.8896027816 -1.0679470902 0 -1.580695657 -1.2251485959 -1.772416266 0 0.7261766683 -0.6940266259 -1.3297064428 0 -0.0499485719 1.4598669227 1.8201035976 0 0.4537427322 -1.1600421671 1.499102779 0 3.3816522842 -2.6839310671 -0.3999625231 0 2.9563124469 -2.6121761327 0.4633959069 0 1.2054142759 2.2308962968 -0.787712236 0 1.256056361 2.2134521863 0.1883244577 0 2.9522762367 -1.9719227383 -0.9030339608 0 0.2547023817 2.1084421883 -0.9463849039 0 0.8770643713 1.685309288 1.9906154034 0 1.2886831217 0.8010667112 2.0181194016 0 1.6828337183 -0.4937948319 -1.2268146763 0 1.7133207382 0.485928887 -1.2029132407 0 1.4185457352 -1.0787227758 1.4883152803 0 1.5989142952 -0.8636641162 0.547550741 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 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:-1.7588,.0778,-.2705;-3.1413,-.1628,-.32;-1.5055,1.4178,-.7184;-1.2874,-.0021,1.0812;-1.0229,-.8896,-1.0679;-1.5807,-1.2251,-1.7724;.7262,-.694,-1.3297;-.0499,1.4599,1.8201;.4537,-1.16,1.4991;3.3817,-2.6839,-.4;2.9563,-2.6122,.4634;1.2054,2.2309,-.7877;1.2561,2.2135,.1883;2.9523,-1.9719,-.903;.2547,2.1084,-.9464;.8771,1.6853,1.9906;1.2887,.8011,2.0181;1.6828,-.4938,-1.2268;1.7133,.4859,-1.2029;1.4185,-1.0787,1.4883;1.5989,-.8637,.5476; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF17 gas 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 46 659.3207745771 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) -0.0217761349 0.000000 1.404215 0.000000 1.435340 2.309270 0.000000 1.433772 2.329457 2.302658 0.000000 1.453748 2.361218 2.383106 2.340202 0.000000 1.996305 2.381903 2.846353 3.118512 0.959185 0.000000 2.809371 4.032250 3.132730 3.216481 1.779309 2.408265 0.000000 3.033253 4.095093 2.926507 2.052933 3.848042 4.739060 3.893961 0.000000 3.091753 4.150674 3.924440 2.132367 2.973764 3.853053 2.879853 2.687130 0.000000 5.836767 6.993668 6.388276 5.584445 4.802671 5.351315 3.446113 5.820278 3.808063 0.000000 5.477825 6.617709 6.127420 5.020277 4.598497 5.244725 3.444999 5.240210 3.073148 0.965117 0.000000 3.699929 4.984230 2.831113 3.833171 3.844646 4.547120 3.013072 2.995184 4.158485 5.389053 5.299648 0.000000 3.722963 5.024129 3.013569 3.489270 4.049776 4.869871 3.322442 2.221766 3.707062 5.371089 5.123790 0.977505 0.000000 5.176426 6.383141 5.603239 5.078601 4.123156 4.675610 2.602035 5.310933 3.559787 0.971803 1.508997 4.552858 4.646029 0.000000 2.938401 4.133255 1.904580 3.308108 3.261173 3.894078 2.867587 2.857782 4.086932 5.748324 5.618756 0.971610 1.517004 4.891642 0.000000 3.826764 4.990188 3.617602 2.891224 4.426594 5.354601 4.087609 0.969150 2.918358 5.574772 5.012390 2.850365 1.915939 5.104415 3.031888 0.000000 3.879134 5.101063 3.959352 2.856392 4.210161 5.167886 3.709401 1.505046 2.193730 4.729995 4.104678 3.150244 2.311719 4.357769 3.400975 0.975741 0.000000 3.617432 4.919768 3.752110 3.793544 2.739114 3.388685 0.982788 4.012859 3.063523 2.892467 2.994345 2.800836 3.084468 1.975141 2.981583 3.968579 3.515909 0.000000 3.618181 4.976719 3.385875 3.802585 3.065461 3.755351 1.543640 3.632672 3.405385 3.670977 3.730934 1.864208 2.264723 2.768749 2.196799 3.512330 3.264151 0.980489 0.000000 3.811332 4.990117 4.433096 2.940562 3.539882 4.432749 2.927219 2.951440 0.968284 3.161657 2.401388 4.022351 3.543275 2.978034 4.176161 2.861010 1.957336 2.789968 3.126937 0.000000 3.581834 4.869659 4.055270 3.059055 3.079654 3.952574 2.077148 3.120406 1.518127 2.718328 2.215154 3.393239 3.116928 2.272448 3.587780 3.016748 2.242798 1.814447 2.213281 0.981744 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:1.7518,-.6931,-.075;2.9289,-1.4006,-.3678;2.0619,.3587,.8511;1.241,-.0648,-1.2582;.7224,-1.5721,.4552;1.127,-2.3295,.8827;-.7984,-.8973,1.0857;.6542,1.9016,-1.1988;-.8286,-.2764,-1.7263;-4.0529,-1.2955,.0248;-3.6636,-1.0437,-.8216;-.1062,1.9707,1.6974;-.1931,2.3574,.8038;-3.361,-1.0379,.6567;.7244,1.4718,1.6256;-.1146,2.4845,-1.1063;-.8416,1.8872,-1.3647;-1.602,-.3521,1.237;-1.2453,.5011,1.5628;-1.6825,.1258,-1.5106;-1.7313,.0018,-.5379; 1.0316277 0.5687526 0.5079680 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 5.24D-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 -783.056091200719 -783.092184192825 -0.036092992106 -783.092395201020 -0.000211008195 -783.092728778394 -0.000333577374 -783.092749615416 -0.000020837022 -783.092750777724 -0.000001162308 -783.092750858499 -0.000000080774 -783.092750872559 -0.000000014060 -783.092750872684 -0.000000000125 -783.092750872705 -0.000000000020 -783.092750873 10 7.805512940672e+02 -3.191193308609e+03 9.682502652265e+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. PT1287.200S Wed Jun 28 09:06:00 2023 -24.51021 -24.50373 -24.50103 -19.00121 -19.00017 -18.99577 -18.99378 -18.98991 -18.98933 -6.71019 -1.05650 -1.01629 -1.01163 -0.90016 -0.88855 -0.88507 -0.87647 -0.87580 -0.86826 -0.43898 -0.40909 -0.40744 -0.40163 -0.39938 -0.39412 -0.38323 -0.36241 -0.35780 -0.30871 -0.29400 -0.29170 -0.28645 -0.28368 -0.27350 -0.26566 -0.25801 -0.25260 -0.24521 -0.23184 -0.22108 -0.20176 -0.19788 -0.19571 -0.18738 -0.18649 -0.18530 0.10326 0.12723 0.13970 0.14143 0.17564 0.19700 0.19755 0.21082 0.22065 0.23414 0.24101 0.25137 0.25787 0.26500 0.27199 0.27455 0.28480 0.28804 0.29313 0.29790 0.30770 0.31869 0.32277 0.32340 0.33935 0.34322 0.35237 0.35698 0.35810 0.36478 0.36896 0.37532 0.38026 0.38572 0.39113 0.39381 0.40157 0.40396 0.41345 0.41732 0.42784 0.44691 0.45446 0.46061 0.48218 0.50341 0.50988 0.51352 0.52992 0.53182 0.56340 0.57227 0.58069 0.58645 0.59464 0.60121 0.60672 0.61603 0.62322 0.63277 0.64095 0.65042 0.65481 0.67177 0.67808 0.69395 0.69777 0.70373 0.72531 0.73444 0.74738 0.74842 0.77194 0.78922 0.79602 0.79913 0.81562 0.82411 0.84098 0.85920 0.87657 0.87990 0.89209 0.90592 0.92213 0.94316 0.94883 0.97581 0.98634 0.99872 1.01267 1.02121 1.03101 1.03446 1.04868 1.05357 1.05754 1.07091 1.08556 1.09077 1.09944 1.11224 1.12063 1.12595 1.13692 1.14070 1.15387 1.15836 1.16226 1.16888 1.18350 1.18740 1.20533 1.20821 1.21886 1.23923 1.25348 1.26033 1.26463 1.27437 1.29242 1.30055 1.30677 1.31923 1.32476 1.33623 1.34513 1.35981 1.37047 1.39015 1.39308 1.40051 1.41431 1.41694 1.42954 1.44326 1.45530 1.46441 1.47388 1.48466 1.48562 1.49393 1.50371 1.51276 1.52165 1.53663 1.55616 1.56340 1.57576 1.59355 1.61643 1.62163 1.63046 1.63710 1.65675 1.66197 1.67143 1.69527 1.70096 1.72886 1.73616 1.74763 1.76101 1.79326 1.79634 1.81624 1.83206 1.83764 1.86517 1.87557 1.90883 1.92806 1.95040 1.99594 2.01999 2.04217 2.05595 2.09124 2.12431 2.13089 2.14143 2.16396 2.18539 2.20587 2.23223 2.23654 2.28223 2.30814 2.32250 2.35839 2.36393 2.40042 2.45742 2.47474 2.61015 2.64975 2.70825 2.77896 2.78738 2.80051 2.80530 2.83865 2.84426 2.86954 2.88221 2.90819 2.95175 2.97671 2.99337 3.00772 3.06888 3.10297 3.13771 3.22431 3.23937 3.28567 3.30757 3.32923 3.35395 3.37141 3.38159 3.42668 3.43832 3.45375 3.46402 3.49683 3.50204 3.53389 3.53937 3.55150 3.56733 3.58485 3.58792 3.60569 3.60765 3.62744 3.63760 3.67165 3.67566 3.70058 3.70872 3.73679 3.78423 3.83991 4.00137 4.02569 4.03107 4.03650 4.07679 4.10531 4.12341 4.18065 4.22403 4.23526 4.25079 4.26682 4.30977 4.31685 4.33042 4.36340 4.37735 4.39123 4.43382 4.44230 4.46032 4.51077 4.57473 4.75212 4.76345 4.78646 4.79979 4.80077 4.81138 4.81743 4.82544 4.84815 4.84958 4.88791 4.89229 4.90142 4.92792 4.95710 4.98200 4.98384 5.00674 5.01778 5.03672 5.04318 5.05736 5.07326 5.09767 5.10870 5.12813 5.12919 5.14024 5.14589 5.14761 5.15580 5.17209 5.19705 5.22869 5.25540 5.30162 5.31521 5.32621 5.34136 5.35210 5.36431 5.37958 5.39233 5.39723 5.41878 5.42554 5.44334 5.44935 5.46184 5.47279 5.51199 5.52448 5.55585 5.56156 5.56318 5.57224 5.58805 5.59448 5.61405 5.63834 5.68046 5.71722 5.73094 5.73474 5.73650 5.74245 5.75100 5.75825 5.77816 5.79205 5.82808 5.86367 5.87180 5.88839 5.91440 5.93218 5.98460 6.03660 6.08664 6.18985 6.53394 6.59575 6.61585 6.63766 6.67816 6.69765 6.78839 6.79343 6.79395 6.79978 6.80535 6.84149 6.85766 6.87094 6.89034 6.99077 7.00561 7.02784 7.07124 7.08644 7.09928 7.13209 7.13545 7.16022 7.17536 7.18138 7.18628 7.19311 7.21918 7.24273 7.24781 7.28153 7.34538 7.46706 7.50250 7.51127 7.55032 7.55980 7.79755 8.15455 8.20190 14.45715 14.46922 14.48789 14.48976 14.49785 14.50349 14.51239 14.52278 14.53331 14.53981 14.55546 14.56622 14.57596 14.58307 14.59187 14.61075 14.67952 14.71377 14.76086 14.78198 14.79565 14.81067 14.82441 14.83534 15.10681 15.21626 15.22224 15.22682 15.23071 15.24211 16.12173 19.47907 19.48314 19.49364 19.50765 19.51821 19.53210 19.53490 19.56551 19.58737 19.61034 19.62095 19.68997 19.70371 19.74862 19.77198 50.11887 50.15002 50.16766 50.17478 50.19905 50.29370 67.10547 67.20317 67.21364 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 1.234473 -0.538433 -0.556485 -0.409708 -0.855594 0.216957 0.419960 0.269667 0.268637 -0.646788 0.273158 -0.651898 0.333990 0.357547 0.297512 -0.606457 0.305348 -0.805110 0.349998 -0.724487 0.467714 -1.00000 1.6456 -0.9211 0.1003 1.8885 -105.4254 -77.7258 -71.7279 -4.3028 3.0928 -2.9096 -20.4657 7.2339 13.2318 -4.3028 3.0928 -2.9096 87.5840 -36.2979 -7.5444 18.3417 53.5923 -2.2638 7.6846 -19.3560 5.4118 -9.9811 -2224.2793 -832.9377 -511.4925 -128.7830 33.2933 -39.8523 -6.9912 2.4001 -12.6829 -454.7920 -341.9029 -238.4360 -2.4258 13.9412 3.7485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-038 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0927509 RMSD=3.086e-09 Dipole=-0.7142129,-0.0395956,-0.2009727 Quadrupole=-10.8516031,-0.0612322,10.9128353,8.6170059,2.2563835,-1.0207025 PG=C01 [X(B1F3H11O6)] 0 -1.7587515944 0.0778328156 -0.2704940609 0 -3.1413053936 -0.1628156643 -0.3200361441 0 -1.5055345941 1.4177852082 -0.7183880623 0 -1.2873839099 -0.0020964661 1.0812178783 0 -1.0228719628 -0.8896027816 -1.0679470902 0 -1.580695657 -1.2251485959 -1.772416266 0 0.7261766683 -0.6940266259 -1.3297064428 0 -0.0499485719 1.4598669227 1.8201035976 0 0.4537427322 -1.1600421671 1.499102779 0 3.3816522842 -2.6839310671 -0.3999625231 0 2.9563124469 -2.6121761327 0.4633959069 0 1.2054142759 2.2308962968 -0.787712236 0 1.256056361 2.2134521863 0.1883244577 0 2.9522762367 -1.9719227383 -0.9030339608 0 0.2547023817 2.1084421883 -0.9463849039 0 0.8770643713 1.685309288 1.9906154034 0 1.2886831217 0.8010667112 2.0181194016 0 1.6828337183 -0.4937948319 -1.2268146763 0 1.7133207382 0.485928887 -1.2029132407 0 1.4185457352 -1.0787227758 1.4883152803 0 1.5989142952 -0.8636641162 0.547550741