Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF24 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:-1.264,-.386,-.2476;-2.3506,.1682,.4662;-1.7943,-1.2602,-1.2227;-.5833,.655,-.8984;-.3335,-1.0667,.6297;-.7278,-1.8303,1.0629;-1.3889,1.8169,1.8058;.6763,1.2455,2.4181;2.4285,-.526,-.5803;.7338,-1.5886,-3.1159;1.2948,-1.5301,-2.321;2.5103,1.3,-.0311;1.719,1.5648,-.5106;-.1593,-1.592,-2.7611;2.1696,1.0725,.8596;1.318,.5148,2.3553;.8142,-.1588,1.8673;-.7286,2.4513,2.1061;-.3649,2.804,1.2874;2.1779,-1.4598,-.7025;1.3517,-1.5201,-.1947; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141451/Gau-4461.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141451/" 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/ CONF24 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 7 8 8 9 9 10 10 11 12 12 15 16 18 20 2 3 4 5 6 17 21 18 16 18 12 20 11 14 20 13 15 16 17 19 21 1.4133 1.4129 1.4037 1.4487 0.9624 1.9166 1.9301 0.9636 0.9746 1.8775 1.9086 0.9745 0.9747 0.9609 1.8451 0.9624 0.9804 1.8092 0.9724 0.9628 0.9717 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 1 6 6 17 16 12 11 9 9 13 8 8 15 5 7 7 8 9 9 11 5 1 1 1 1 1 1 5 5 5 5 5 5 8 9 10 12 12 12 16 16 16 17 18 18 18 20 20 20 21 3 4 5 4 5 5 6 17 21 17 21 21 18 20 14 13 15 15 15 17 17 16 8 19 19 11 21 21 20 107.6149 108.438 111.849 108.7162 111.608 108.5252 112.4768 123.579 114.3615 109.3008 111.3171 82.1969 164.4954 164.5505 103.5339 94.851 91.404 103.3391 97.589 102.1508 92.4385 164.2418 98.1465 103.5937 95.3867 105.6418 102.2766 92.8125 162.0006 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 10 12 10 12 11 15 11 15 20 16 20 16 1 1 1 1 -1 -1 -2 -2 174.1827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.573 176.6366 178.5067 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 2 3 3 3 4 4 4 1 6 21 1 6 17 18 18 16 16 19 20 20 12 12 14 14 9 9 13 13 8 15 9 11 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 12 12 12 12 16 16 20 20 5 5 5 5 5 5 5 5 5 17 17 17 21 21 21 16 16 18 18 18 12 12 20 20 20 20 16 16 16 16 17 17 21 21 6 17 21 6 17 21 6 17 21 16 16 16 20 20 20 15 17 7 19 7 13 15 11 21 9 21 8 17 8 17 5 5 5 5 64.1844 -70.5658 -167.5569 -56.4462 168.8036 71.8126 -176.2294 49.0205 -47.9706 -12.2548 -148.2026 101.8726 47.0301 175.8738 -76.3897 65.3769 -28.7861 41.2359 -63.359 104.5948 -69.7616 33.753 101.1364 4.6437 -99.1522 3.814 -135.9917 -33.8368 -41.4486 60.7063 41.0739 -57.2278 31.8817 -74.7941 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 448 296 659.9584319036 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= 2.40D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00105 0.00455 0.00640 0.00724 0.00954 0.01024 0.01228 0.01560 0.02079 0.02190 0.02410 0.03313 0.03409 0.03939 0.04360 0.04916 0.05206 0.05502 0.05670 0.06289 0.06964 0.07689 0.08616 0.09424 0.09758 0.09996 0.10515 0.10687 0.11105 0.12176 0.13789 0.15031 0.15877 0.16481 0.19531 0.23251 0.25311 0.25959 0.29801 0.34391 0.36037 0.42002 0.43702 0.45613 0.48536 0.49816 0.51958 0.52869 0.53600 0.54412 0.54983 0.55054 0.55139 0.56466 0.57433 1.17490 -4.27450129e-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 2.70999 2.69815 2.67940 2.72485 1.82260 3.51211 3.45923 1.83803 1.84733 3.56969 3.72409 1.84295 1.84823 1.83100 3.55837 1.83047 1.85400 3.50718 1.84865 1.82415 1.85102 1.87352 1.88377 1.95269 1.89121 1.95747 1.90281 1.95532 1.95975 2.00827 1.98868 2.01143 1.49887 2.87110 2.75492 1.80378 1.51932 1.63036 1.78456 1.80418 1.78869 1.58746 2.91638 1.66034 1.82857 1.91284 1.89555 1.78218 1.54066 2.90881 2.97270 2.88461 3.05304 3.11482 1.09017 -1.17379 -2.85072 -1.01628 3.00294 1.32601 -3.11079 0.90843 -0.76850 -0.29809 -2.54472 1.71666 0.61367 2.93004 -1.35345 1.53837 -0.10266 -0.04635 -1.92568 1.87933 -0.86994 0.91215 1.44450 -0.16604 -1.53748 0.22427 -2.43270 -0.65301 -0.91502 0.86466 0.85945 -0.95433 0.62614 -1.27041 -0.00002 0.00002 -0.00000 0.00006 -0.00001 -0.00003 0.00006 0.00007 0.00009 -0.00001 -0.00000 0.00004 0.00005 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00005 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00001 0.00011 -0.00001 -0.00029 0.00022 0.00002 -0.00015 -0.00079 -0.00001 -0.00001 0.00023 -0.00033 0.00000 -0.00006 0.00001 0.00121 -0.00003 0.00005 -0.00103 -0.00000 0.00000 0.00005 -0.00001 0.00012 -0.00016 0.00015 -0.00008 -0.00001 -0.00023 -0.00029 0.00026 0.00029 -0.00011 0.00018 0.00023 0.00038 -0.00001 0.00008 0.00013 0.00009 -0.00032 -0.00005 0.00025 -0.00009 -0.00050 -0.00001 0.00008 -0.00093 0.00006 0.00041 -0.00031 -0.00020 0.00025 0.00004 -0.00002 -0.00047 -0.00042 -0.00061 -0.00029 -0.00024 -0.00043 -0.00043 -0.00037 -0.00056 -0.00117 -0.00085 -0.00085 -0.00043 -0.00062 -0.00022 0.00302 0.00285 -0.00252 -0.00232 -0.00019 -0.00154 -0.00145 0.00106 0.00081 -0.00074 -0.00053 0.00054 0.00056 0.00062 0.00064 0.00041 0.00068 0.00033 0.00118 0.00000 0.00003 -0.00014 0.00024 -0.00001 -0.00028 0.00160 0.00008 0.00013 -0.00018 -0.00051 0.00007 0.00013 0.00002 -0.00160 0.00003 -0.00000 0.00052 0.00009 0.00003 -0.00009 0.00004 0.00006 -0.00009 -0.00001 -0.00006 0.00007 -0.00002 0.00025 0.00008 0.00000 0.00003 -0.00040 0.00002 0.00014 0.00006 0.00041 -0.00018 -0.00010 -0.00015 -0.00005 0.00006 -0.00029 0.00035 -0.00011 -0.00061 -0.00020 0.00011 -0.00030 -0.00036 0.00015 0.00043 0.00004 -0.00027 0.00003 -0.00017 0.00014 0.00009 -0.00012 0.00020 0.00009 -0.00011 0.00020 0.00010 -0.00010 0.00005 -0.00004 0.00005 -0.00014 -0.00058 -0.00059 0.00005 0.00015 -0.00010 -0.00123 -0.00130 0.00095 0.00128 0.00075 0.00077 -0.00034 -0.00036 0.00005 0.00003 0.00036 0.00050 -0.00077 -0.00051 0.00011 0.00002 -0.00043 0.00046 0.00001 -0.00043 0.00081 0.00007 0.00012 0.00006 -0.00085 0.00007 0.00007 0.00003 -0.00039 0.00000 0.00005 -0.00051 0.00009 0.00004 -0.00004 0.00003 0.00018 -0.00025 0.00015 -0.00014 0.00006 -0.00025 -0.00004 0.00035 0.00029 -0.00008 -0.00022 0.00025 0.00052 0.00005 0.00049 -0.00005 -0.00001 -0.00047 -0.00010 0.00031 -0.00037 -0.00014 -0.00012 -0.00052 -0.00112 0.00016 0.00010 -0.00067 -0.00004 0.00068 0.00008 -0.00029 -0.00044 -0.00059 -0.00047 -0.00020 -0.00035 -0.00023 -0.00033 -0.00049 -0.00036 -0.00107 -0.00095 -0.00079 -0.00047 -0.00056 -0.00036 0.00244 0.00225 -0.00247 -0.00218 -0.00030 -0.00277 -0.00275 0.00201 0.00210 0.00000 0.00024 0.00020 0.00020 0.00068 0.00068 0.00077 0.00118 -0.00044 0.00068 2.71009 2.69817 2.67897 2.72531 1.82261 3.51168 3.46003 1.83810 1.84745 3.56975 3.72324 1.84302 1.84830 1.83103 3.55798 1.83048 1.85404 3.50667 1.84874 1.82418 1.85098 1.87355 1.88395 1.95244 1.89136 1.95733 1.90287 1.95508 1.95971 2.00862 1.98897 2.01134 1.49864 2.87135 2.75544 1.80383 1.51981 1.63031 1.78455 1.80372 1.78858 1.58777 2.91600 1.66020 1.82845 1.91231 1.89443 1.78234 1.54077 2.90814 2.97266 2.88529 3.05312 3.11453 1.08973 -1.17439 -2.85119 -1.01648 3.00259 1.32579 -3.11112 0.90794 -0.76886 -0.29916 -2.54566 1.71587 0.61320 2.92948 -1.35381 1.54081 -0.10041 -0.04882 -1.92786 1.87903 -0.87271 0.90940 1.44651 -0.16395 -1.53747 0.22451 -2.43250 -0.65281 -0.91435 0.86534 0.86022 -0.95315 0.62569 -1.26973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000024 0.001477 0.000554 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.038398e-07 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 5 7 8 8 9 9 10 10 11 12 12 15 16 18 20 2 3 4 5 6 17 21 18 16 18 12 20 11 14 20 13 15 16 17 19 21 1.4341 1.4278 1.4179 1.4419 0.9645 1.8585 1.8305 0.9726 0.9776 1.889 1.9707 0.9752 0.978 0.9689 1.883 0.9686 0.9811 1.8559 0.9783 0.9653 0.9795 -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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 6 6 17 16 12 11 9 9 13 8 8 15 5 7 7 8 9 9 11 5 1 1 1 1 1 1 5 5 5 5 5 5 8 9 10 12 12 12 16 16 16 17 18 18 18 20 20 20 21 3 4 5 4 5 5 6 17 21 17 21 21 18 20 14 13 15 15 15 17 17 16 8 19 19 11 21 21 20 107.3447 107.932 111.881 108.3585 112.1551 109.0231 112.0318 112.2853 115.0655 113.9427 115.2462 85.8786 164.5019 157.8456 103.3491 87.0507 93.4126 102.2478 103.372 102.4841 90.9548 167.0961 95.1307 104.7693 109.5976 108.607 102.1114 88.2735 166.6628 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 10 12 10 11 15 11 20 16 20 1 1 1 -1 -1 -2 170.3231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.276 174.9262 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 2 2 2 3 3 3 4 4 4 1 6 21 1 6 17 18 18 16 16 19 20 20 12 12 14 14 9 9 13 13 8 15 9 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 12 12 12 12 16 16 20 5 5 5 5 5 5 5 5 5 17 17 17 21 21 21 16 16 18 18 18 12 12 20 20 20 20 16 16 16 16 17 17 21 6 17 21 6 17 21 6 17 21 16 16 16 20 20 20 15 17 7 19 7 13 15 11 21 9 21 8 17 8 17 5 5 5 62.4622 -67.2535 -163.3343 -58.2285 172.0559 75.975 -178.2351 52.0492 -44.0316 -17.0792 -145.8015 98.3572 35.1605 167.8791 -77.5471 88.1421 -5.8819 -2.6557 -110.3333 107.6776 -49.8437 52.2626 82.7636 -9.5135 -88.0909 12.8496 -139.3835 -37.415 -52.4271 49.5415 49.2429 -54.6789 35.8752 -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) -0.0213457935 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:-1.264,-.386,-.2476;-2.3507,.1682,.4662;-1.7943,-1.2602,-1.2227;-.5833,.655,-.8984;-.3335,-1.0667,.6297;-.7278,-1.8303,1.0629;-1.3889,1.8169,1.8059;.6763,1.2455,2.4181;2.4285,-.5259,-.5803;.7338,-1.5886,-3.1159;1.2948,-1.5301,-2.321;2.5103,1.3,-.0311;1.719,1.5648,-.5106;-.1593,-1.592,-2.7611;2.1696,1.0725,.8596;1.318,.5148,2.3553;.8142,-.1588,1.8673;-.7286,2.4513,2.1061;-.3649,2.804,1.2874;2.1779,-1.4598,-.7025;1.3517,-1.5201,-.1947; 0.000000 1.413304 0.000000 1.412948 2.280891 0.000000 1.403725 2.285344 2.289046 0.000000 1.448749 2.370722 2.367051 2.315510 0.000000 2.022633 2.642642 2.585853 3.169224 0.962357 0.000000 3.014140 2.331940 4.336543 3.051591 3.288190 3.780352 0.000000 3.678623 3.759330 5.063395 3.596424 3.092585 3.642547 2.228500 0.000000 3.710118 4.941394 4.334065 3.250634 3.063564 3.789906 5.074965 3.898537 0.000000 3.696547 5.042967 3.175378 3.418404 3.929514 4.433582 6.350347 6.217733 3.229643 0.000000 3.486436 4.893031 3.289592 3.213289 3.401878 3.953657 5.952753 5.526757 2.307297 0.974688 0.000000 4.139482 5.015751 5.148319 3.277040 3.758413 4.634752 4.341143 3.060243 1.908551 4.584398 3.838090 0.000000 3.573950 4.412137 4.564152 2.505757 3.526752 4.470919 3.884396 3.125108 2.208956 4.207426 3.610523 0.962422 0.000000 2.998751 4.279710 2.269353 2.949255 3.435691 3.873366 5.830060 5.964330 3.548089 0.960941 1.520460 4.789961 4.307908 0.000000 3.891378 4.626584 5.048810 3.292924 3.300713 4.106361 3.756650 2.165365 2.166891 4.994771 4.201780 0.980386 1.524070 5.062871 0.000000 3.775373 4.141011 5.063562 3.771105 2.864661 3.369687 3.053678 0.974567 3.306641 5.890611 5.103865 2.780807 3.078401 5.726977 1.809227 0.000000 2.973825 3.476544 4.191198 3.203817 1.916587 2.412200 2.959870 1.514706 2.954923 5.184904 4.433203 2.934079 3.073076 4.942071 2.090124 0.972423 0.000000 3.725179 3.245471 5.098305 3.503618 3.835629 4.406833 0.963644 1.877460 5.103748 6.762329 6.288473 4.047693 3.691062 6.353133 3.443029 2.828584 3.041339 0.000000 3.652509 3.400795 4.986219 3.073118 3.926300 4.653892 1.513857 2.188896 4.730746 6.315968 5.878729 3.502459 3.018449 5.979765 3.099136 3.035310 3.241080 0.962817 0.000000 3.634116 4.952172 4.011109 3.483472 2.869976 3.420078 5.454415 4.394482 0.974544 2.815388 1.845065 2.859689 3.065192 3.117315 2.975349 3.740100 3.186898 5.624298 5.348397 0.000000 2.851503 4.122450 3.319907 2.995051 1.930112 2.449887 4.759093 3.864134 1.515444 2.986590 2.127049 3.053283 3.122736 2.979019 2.915872 3.262580 2.528666 5.039221 4.882776 0.971668 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:.2864,-1.3396,.1081;-.6928,-2.3582,.0771;1.5513,-1.9646,.1846;.2132,-.6167,-1.093;.0765,-.4233,1.2104;.1727,-.8505,2.0674;-2.687,-1.2372,-.3746;-2.6732,.8074,.5117;.8988,2.3196,.1214;3.4263,.4604,-.6442;2.8037,1.0545,-.1866;-.6432,2.5445,-.9805;-.4832,1.7545,-1.5065;3.0845,-.4164,-.4498;-1.2313,2.2242,-.2645;-2.1317,1.3961,1.0685;-1.3717,.8298,1.2862;-3.2638,-.5248,-.672;-2.8073,-.1705,-1.4421;1.5473,2.0026,.7762;1.1244,1.1946,1.1114; 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0.000000 1.434064 0.000000 1.427800 2.305643 0.000000 1.417876 2.306292 2.307429 0.000000 1.441927 2.382637 2.381294 2.328586 0.000000 2.013143 2.633845 2.605523 3.182142 0.964481 0.000000 2.758698 1.879270 4.005202 2.885500 3.250536 3.685768 0.000000 3.465127 3.394053 4.889533 3.366970 3.094036 3.648774 2.200676 0.000000 3.658590 4.897847 4.320998 3.182054 3.037772 3.797199 5.156204 4.064563 0.000000 3.537200 4.907156 2.934877 3.450451 3.705532 4.151157 6.141039 6.185078 3.307513 0.000000 3.391321 4.822474 3.170549 3.243325 3.249901 3.776237 5.848637 5.573221 2.380909 0.978040 0.000000 3.879405 4.739910 4.902894 2.908889 3.666356 4.585716 4.347879 3.173433 1.970703 4.595639 3.869314 0.000000 3.168658 4.052032 4.124749 2.028330 3.273036 4.234569 3.864982 3.201882 2.150699 4.037982 3.457928 0.968644 0.000000 2.755222 4.057207 1.981896 2.881440 3.146607 3.549605 5.436781 5.744923 3.537977 0.968924 1.527406 4.613673 3.936195 0.000000 3.681255 4.374044 4.883248 2.974427 3.268334 4.123523 3.791986 2.288945 2.253085 5.013510 4.255009 0.981092 1.517900 4.906362 0.000000 3.542992 3.805546 4.907568 3.485231 2.820559 3.377229 3.002648 0.977566 3.397479 5.825867 5.107582 2.815640 3.034621 5.498296 1.855922 0.000000 2.750596 3.185467 4.052250 2.953828 1.858526 2.416450 2.883716 1.525153 3.015062 5.061198 4.384827 2.919665 2.927974 4.679728 2.112335 0.978265 0.000000 3.595884 2.843443 4.910409 3.526843 3.886662 4.352335 0.972645 1.889000 5.436840 6.840869 6.458547 4.366902 4.051261 6.209062 3.724259 2.843046 3.043701 0.000000 3.929807 3.282125 5.191434 3.525823 4.413428 5.006603 1.535102 2.392349 5.571362 6.953675 6.605467 4.239565 3.880206 6.361929 3.753442 3.318585 3.597643 0.965297 0.000000 3.577323 4.899594 4.018210 3.438379 2.792796 3.377207 5.451919 4.502996 0.975248 2.849383 1.883008 2.897385 2.930493 3.111831 3.041739 3.799670 3.213963 5.847197 6.095862 0.000000 2.768849 4.039935 3.321189 2.920705 1.830543 2.405646 4.688586 3.904078 1.520333 2.923917 2.096195 3.016863 2.890823 2.874543 2.924483 3.268406 2.513164 5.153537 5.503717 0.979515 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:.0797,-1.1945,.084;-1.1043,-2.0032,.1066;1.1985,-2.0795,.0222;.0568,-.42,-1.1034;.1482,-.3101,1.2208;.1935,-.7943,2.0537;-2.6476,-1.0049,-.2847;-2.525,1.0572,.4741;1.3439,2.2387,.0798;3.4447,-.256,-.4706;2.9928,.5313,-.1065;-.1886,2.4783,-1.1358;-.0177,1.5774,-1.448;2.7884,-.9605,-.3626;-.8497,2.3308,-.4261;-1.8841,1.6262,.9443;-1.1737,.9957,1.1785;-3.3942,-.3883,-.3765;-3.4562,-.2163,-1.3244;1.9063,1.8083,.7504;1.3353,1.0736,1.0565; 1.0070047 0.7251995 0.5144924 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= 2.44D-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 -1.92405543e+00 -1.05032163e+00 4.71884455e-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 0.005358731 -0.003462148 0.004686795 -0.006761245 0.004611313 0.006495222 -0.002814604 -0.006533419 -0.007786756 0.005771998 0.007179627 -0.003212231 0.005225992 -0.000820636 0.001295217 -0.001686480 -0.000834398 0.000207419 -0.003894977 -0.003927919 -0.001679755 -0.001843078 0.002219632 0.000922461 0.001447185 0.002511043 0.000514211 0.001869648 -0.000908644 -0.005461435 0.003097448 0.000267521 0.003770092 0.003496796 -0.000466128 -0.000761799 -0.003576833 0.001143979 -0.002562174 -0.005975508 0.000822649 0.002453333 -0.000344819 -0.000520164 0.002551856 0.003267315 0.000179085 0.001513040 -0.002918329 -0.003193692 -0.003246649 0.001528146 0.001094938 0.003212891 0.001413921 0.002311288 -0.003043210 0.002470487 -0.002169163 -0.002406871 -0.005131794 0.000495234 0.002538344 0.007786756 0.003394966 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.144319247979 -783.144321414816 -0.000002166838 -783.144321424247 -0.000000009431 -783.144321437164 -0.000000012917 -783.144321438024 -0.000000000860 -783.144321438037 -0.000000000013 -783.144321438 6 7.806459600146e+02 -3.210232118825e+03 9.773260979631e+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) PT21384.600S Wed Jun 28 09:24:38 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 0.987737 -0.470996 -0.454312 -0.489372 -0.841562 0.317959 0.311252 0.388490 0.368438 -0.732943 0.403066 -0.684739 0.301342 0.311258 0.389192 -0.779603 0.377264 -0.603653 0.301658 -0.754028 0.353553 -1.00000 -24.64119 -24.64013 -24.63972 -19.12799 -19.11807 -19.11571 -19.11195 -19.11173 -19.10898 -6.85184 -1.19417 -1.15093 -1.14964 -1.01828 -1.01352 -1.00452 -1.00238 -0.99421 -0.98876 -0.57212 -0.54081 -0.52771 -0.52339 -0.52037 -0.51503 -0.50779 -0.49748 -0.49009 -0.43661 -0.42145 -0.41350 -0.40853 -0.40477 -0.40234 -0.40164 -0.39087 -0.37772 -0.37638 -0.36718 -0.35287 -0.32447 -0.31841 -0.31537 -0.31284 -0.31240 -0.31026 -0.00266 0.02432 0.03075 0.03312 0.07902 0.08842 0.09175 0.10380 0.11179 0.13601 0.13630 0.14558 0.14829 0.15250 0.16107 0.16548 0.17175 0.17986 0.18501 0.19163 0.19288 0.19963 0.21256 0.22579 0.23076 0.23610 0.23907 0.24165 0.24586 0.25056 0.26388 0.26716 0.27152 0.27367 0.27991 0.28607 0.29706 0.30284 0.30738 0.31287 0.32904 0.33594 0.34435 0.35571 0.37250 0.39006 0.40823 0.43739 0.44254 0.45778 0.47639 0.49465 0.50018 0.50507 0.52621 0.53754 0.53910 0.54887 0.55319 0.56328 0.56717 0.59107 0.60503 0.62818 0.64168 0.65188 0.65668 0.66420 0.68589 0.75694 0.93137 0.95378 0.96563 0.97491 0.98374 0.98798 1.00609 1.01578 1.03612 1.03939 1.04242 1.05445 1.05586 1.05949 1.08570 1.10371 1.10504 1.11778 1.14571 1.21102 1.21874 1.22870 1.25933 1.26211 1.29518 1.30338 1.32040 1.33947 1.34373 1.35067 1.35550 1.37180 1.37806 1.38406 1.38772 1.40960 1.41134 1.41745 1.43294 1.44334 1.45936 1.46270 1.47206 1.49643 1.50475 1.52298 1.53237 1.55303 1.61116 1.62077 1.62641 1.65056 1.69831 1.70540 1.71577 1.74007 1.76312 1.79773 1.81731 1.83616 1.91261 2.02789 2.03395 2.10138 2.11063 2.14200 2.16201 2.21897 2.22939 2.26149 2.27537 2.30370 2.33347 2.36613 2.38200 2.39184 2.47204 2.55384 2.56463 2.61127 2.65300 2.66247 2.70261 2.72166 2.72674 2.77125 2.79448 2.81193 3.07184 3.08834 3.09639 3.12002 3.12566 3.13051 3.14616 3.14919 3.15281 3.15882 3.16212 3.17491 3.23884 3.31577 3.33469 3.36727 3.37650 3.40571 3.53417 3.66224 3.69336 3.70688 3.73916 3.78291 3.78608 3.80678 3.81907 3.82883 3.84880 3.85944 3.87458 3.89665 3.90349 3.91856 3.93006 3.93666 3.94847 3.96352 3.97294 4.10112 4.21255 4.24285 4.35794 4.64649 4.66801 4.95406 5.01105 5.03723 5.04372 5.06262 5.11881 5.32653 5.36167 5.36880 5.40789 5.44274 5.46970 5.58129 5.63408 5.68317 5.69957 5.71224 5.75846 6.31715 6.33927 6.40150 6.40890 6.43788 6.46064 6.48236 6.62103 6.64762 14.55227 49.88515 49.89236 49.90352 49.91544 49.93291 49.97385 66.82661 66.84792 66.86573 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 0.976293 -0.446174 -0.437756 -0.498414 -0.820982 0.338024 0.311665 0.393227 0.350220 -0.729426 0.386368 -0.680192 0.310985 0.310332 0.372641 -0.778251 0.369506 -0.649708 0.308766 -0.760382 0.373258 -1.00000 -2.13358818e+00 -1.00746652e+00 3.65795622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4230 -2.5607 0.9298 6.0689 -104.1786 -91.2781 -63.0329 0.5107 10.5549 -3.8396 -18.0154 -5.1149 23.1303 0.5107 10.5549 -3.8396 -81.4065 -38.7571 7.4753 0.7765 -5.2758 -20.4240 -12.9627 -25.7495 2.5627 -3.5072 -2022.3396 -1083.1898 -267.6082 -14.3639 134.6035 3.3123 22.1829 33.1563 -14.6619 -442.4927 -285.6131 -238.4419 -33.3822 -4.9901 8.0137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1443214 7.582E-9 4.051E-5 -4.0101993,13.5385706,-9.5283713,2.3592504,0.4186064,-12.8002066 C01 [X(B1F3H11O6)] -1.4391231 0.8978948 1.6803879 -0.000022848 0.000063740 0.000018341 0.000026641 -0.000004129 0.000001855 -0.000005533 -0.000008191 -0.000011776 -0.000017197 -0.000002298 -0.000012388 -0.000032608 -0.000041659 0.000071961 0.000025396 -0.000000139 0.000003000 -0.000029831 -0.000034036 -0.000045997 -0.000058502 0.000082922 -0.000072809 -0.000004084 0.000051157 -0.000025175 -0.000030411 -0.000011909 -0.000038216 0.000058875 0.000026901 0.000075344 0.000049909 -0.000003257 -0.000041201 -0.000035271 0.000026358 0.000004754 -0.000018225 0.000005065 0.000009823 -0.000034534 -0.000003166 -0.000003079 0.000106711 -0.000017985 0.000053895 -0.000043133 -0.000059021 -0.000032042 0.000015294 0.000009321 0.000101549 0.000007694 -0.000001512 -0.000011634 -0.000026921 -0.000043491 0.000020144 0.000068578 -0.000034668 -0.000066347 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:-1.0609,-.267,-.2549;-2.0998,.3446,.5218;-1.6906,-1.0003,-1.3058;-.2836,.767,-.8355;-.2057,-1.1006,.5532;-.687,-1.837,.9485;-1.4386,1.7051,1.6368;.5871,1.2689,2.378;2.5602,-.6437,-.6169;.5725,-1.7745,-3.0065;1.24,-1.6956,-2.296;2.4992,1.2711,-.1547;1.6608,1.3098,-.6382;-.2559,-1.5395,-2.5623;2.2017,1.0998,.7644;1.2677,.5741,2.2795;.7951,-.114,1.7694;-.9901,2.3019,2.2603;-.8151,3.1032,1.7513;2.2431,-1.5614,-.708;1.3989,-1.5374,-.2118; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF24 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:-1.0609,-.267,-.2549;-2.0998,.3446,.5218;-1.6906,-1.0003,-1.3058;-.2836,.767,-.8355;-.2057,-1.1006,.5532;-.687,-1.837,.9485;-1.4386,1.7051,1.6368;.5871,1.2689,2.378;2.5602,-.6437,-.6169;.5725,-1.7745,-3.0065;1.24,-1.6956,-2.296;2.4992,1.2711,-.1547;1.6608,1.3098,-.6382;-.2559,-1.5395,-2.5623;2.2017,1.0998,.7644;1.2677,.5741,2.2795;.7951,-.114,1.7694;-.9901,2.3019,2.2603;-.8151,3.1032,1.7513;2.2431,-1.5614,-.708;1.3989,-1.5374,-.2118; Optimization acidity/ CONF24 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/CONF24/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 5 7 8 8 9 9 10 10 11 12 12 15 16 18 20 2 3 4 5 6 17 21 18 16 18 12 20 11 14 20 13 15 16 17 19 21 1.4341 1.4278 1.4179 1.4419 0.9645 1.8585 1.8305 0.9726 0.9776 1.889 1.9707 0.9752 0.978 0.9689 1.883 0.9686 0.9811 1.8559 0.9783 0.9653 0.9795 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 1 6 6 17 16 12 11 9 9 13 8 8 15 5 7 7 8 9 9 11 5 1 1 1 1 1 1 5 5 5 5 5 5 8 9 10 12 12 12 16 16 16 17 18 18 18 20 20 20 21 3 4 5 4 5 5 6 17 21 17 21 21 18 20 14 13 15 15 15 17 17 16 8 19 19 11 21 21 20 107.3447 107.932 111.881 108.3585 112.1551 109.0231 112.0318 112.2853 115.0655 113.9427 115.2462 85.8786 164.5019 157.8456 103.3491 87.0507 93.4126 102.2478 103.372 102.4841 90.9548 167.0961 95.1307 104.7693 109.5976 108.607 102.1114 88.2735 166.6628 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 10 12 10 12 11 15 11 15 20 16 20 16 1 1 1 1 -1 -1 -2 -2 170.3231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.276 174.9262 178.4662 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 2 3 3 3 4 4 4 1 6 21 1 6 17 18 18 16 16 19 20 20 12 12 14 14 9 9 13 13 8 15 9 11 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 12 12 12 12 16 16 20 20 5 5 5 5 5 5 5 5 5 17 17 17 21 21 21 16 16 18 18 18 12 12 20 20 20 20 16 16 16 16 17 17 21 21 6 17 21 6 17 21 6 17 21 16 16 16 20 20 20 15 17 7 19 7 13 15 11 21 9 21 8 17 8 17 5 5 5 5 62.4622 -67.2535 -163.3343 -58.2285 172.0559 75.975 -178.2351 52.0492 -44.0316 -17.0792 -145.8015 98.3572 35.1605 167.8791 -77.5471 88.1421 -5.8819 -2.6557 -110.3333 107.6776 -49.8437 52.2626 82.7636 -9.5135 -88.0909 12.8496 -139.3835 -37.415 -52.4271 49.5415 49.2429 -54.6789 35.8752 -72.7889 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. 0.00021 0.00021 0.00029 0.00055 0.00187 0.00226 0.00337 0.00452 0.00483 0.00543 0.00632 0.00707 0.00794 0.00858 0.00980 0.01118 0.01129 0.01257 0.01415 0.01439 0.01660 0.01738 0.01811 0.02250 0.02605 0.02798 0.03809 0.03846 0.04429 0.05514 0.06084 0.07091 0.07503 0.07993 0.08910 0.13763 0.15770 0.16849 0.18064 0.21183 0.25269 0.26795 0.30834 0.36118 0.38969 0.39583 0.44772 0.46654 0.48153 0.48483 0.48673 0.48846 0.50667 0.51244 0.52689 0.52813 0.61146 Angle between quadratic step and forces= 76.85 degrees. 1 2 3 0.00390322 0.00003905 0.00000000 0.00002817 0.00000229 0.00000229 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 2.70999 2.69815 2.67940 2.72485 1.82260 3.51211 3.45923 1.83803 1.84733 3.56969 3.72409 1.84295 1.84823 1.83100 3.55837 1.83047 1.85400 3.50718 1.84865 1.82415 1.85102 1.87352 1.88377 1.95269 1.89121 1.95747 1.90281 1.95532 1.95975 2.00827 1.98868 2.01143 1.49887 2.87110 2.75492 1.80378 1.51932 1.63036 1.78456 1.80418 1.78869 1.58746 2.91638 1.66034 1.82857 1.91284 1.89555 1.78218 1.54066 2.90881 2.97270 2.88461 3.05304 3.11482 1.09017 -1.17379 -2.85072 -1.01628 3.00294 1.32601 -3.11079 0.90843 -0.76850 -0.29809 -2.54472 1.71666 0.61367 2.93004 -1.35345 1.53837 -0.10266 -0.04635 -1.92568 1.87933 -0.86994 0.91215 1.44450 -0.16604 -1.53748 0.22427 -2.43270 -0.65301 -0.91502 0.86466 0.85945 -0.95433 0.62614 -1.27041 -0.00002 0.00002 -0.00000 0.00006 -0.00001 -0.00003 0.00006 0.00007 0.00009 -0.00001 -0.00000 0.00004 0.00005 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00005 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 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 0.00001 0.00018 -0.00024 0.00023 -0.00005 -0.00179 0.00603 0.00017 0.00032 -0.00267 -0.00779 0.00038 0.00030 0.00000 -0.00353 -0.00005 0.00027 -0.00323 0.00023 0.00005 -0.00035 0.00004 0.00003 -0.00009 -0.00017 -0.00017 0.00034 0.00007 -0.00134 0.00099 0.00159 -0.00015 -0.00145 0.00225 0.00533 0.00018 0.00477 -0.00119 -0.00010 0.00093 -0.00022 0.00167 -0.00179 -0.00040 -0.00015 -0.00169 -0.00493 0.00005 -0.00067 -0.00337 0.00151 0.00301 0.00024 -0.00098 -0.00133 -0.00244 -0.00047 -0.00121 -0.00231 -0.00035 -0.00112 -0.00222 -0.00026 0.00096 0.00067 0.00128 0.00325 0.00426 0.00531 0.01962 0.01770 -0.02183 -0.02116 -0.00067 -0.00690 -0.00672 0.00143 0.00327 0.00120 0.00131 0.00200 0.00225 0.00664 0.00690 0.00017 -0.00116 -0.00644 -0.00125 0.00001 0.00018 -0.00024 0.00023 -0.00005 -0.00179 0.00603 0.00017 0.00032 -0.00267 -0.00779 0.00038 0.00030 0.00000 -0.00353 -0.00005 0.00027 -0.00323 0.00023 0.00005 -0.00035 0.00004 0.00003 -0.00009 -0.00017 -0.00017 0.00034 0.00007 -0.00134 0.00099 0.00159 -0.00015 -0.00144 0.00225 0.00533 0.00018 0.00477 -0.00119 -0.00010 0.00093 -0.00023 0.00167 -0.00180 -0.00040 -0.00015 -0.00169 -0.00493 0.00005 -0.00067 -0.00337 0.00151 0.00302 0.00024 -0.00099 -0.00133 -0.00244 -0.00048 -0.00121 -0.00231 -0.00035 -0.00112 -0.00222 -0.00026 0.00096 0.00067 0.00128 0.00325 0.00426 0.00531 0.01962 0.01770 -0.02183 -0.02116 -0.00067 -0.00690 -0.00671 0.00144 0.00327 0.00120 0.00131 0.00200 0.00225 0.00664 0.00690 0.00017 -0.00116 -0.00643 -0.00125 2.71000 2.69833 2.67916 2.72508 1.82256 3.51031 3.46526 1.83820 1.84765 3.56702 3.71630 1.84333 1.84853 1.83100 3.55484 1.83042 1.85427 3.50395 1.84888 1.82419 1.85067 1.87356 1.88380 1.95261 1.89105 1.95730 1.90316 1.95539 1.95841 2.00926 1.99027 2.01128 1.49742 2.87335 2.76026 1.80396 1.52409 1.62916 1.78447 1.80511 1.78846 1.58913 2.91458 1.65995 1.82842 1.91115 1.89062 1.78223 1.53999 2.90545 2.97421 2.88763 3.05328 3.11383 1.08884 -1.17623 -2.85120 -1.01748 3.00063 1.32567 -3.11191 0.90621 -0.76876 -0.29712 -2.54405 1.71794 0.61692 2.93431 -1.34814 1.55799 -0.08496 -0.06818 -1.94684 1.87866 -0.87684 0.90544 1.44594 -0.16277 -1.53628 0.22558 -2.43070 -0.65076 -0.90838 0.87156 0.85962 -0.95549 0.61970 -1.27165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000024 0.011435 0.003921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215519e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 669.1295139590 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) -0.0221384637 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434064 0.000000 1.427800 2.305643 0.000000 1.417876 2.306292 2.307429 0.000000 1.441927 2.382637 2.381294 2.328586 0.000000 2.013143 2.633845 2.605523 3.182142 0.964481 0.000000 2.758698 1.879270 4.005202 2.885500 3.250536 3.685768 0.000000 3.465127 3.394053 4.889533 3.366970 3.094036 3.648774 2.200676 0.000000 3.658590 4.897847 4.320998 3.182054 3.037772 3.797199 5.156204 4.064563 0.000000 3.537200 4.907156 2.934877 3.450451 3.705532 4.151157 6.141039 6.185078 3.307513 0.000000 3.391321 4.822474 3.170549 3.243325 3.249901 3.776237 5.848637 5.573221 2.380909 0.978040 0.000000 3.879405 4.739910 4.902894 2.908889 3.666356 4.585716 4.347879 3.173433 1.970703 4.595639 3.869314 0.000000 3.168658 4.052032 4.124749 2.028330 3.273036 4.234569 3.864982 3.201882 2.150699 4.037982 3.457928 0.968644 0.000000 2.755222 4.057207 1.981896 2.881440 3.146607 3.549605 5.436781 5.744923 3.537977 0.968924 1.527406 4.613673 3.936195 0.000000 3.681255 4.374044 4.883248 2.974427 3.268334 4.123523 3.791986 2.288945 2.253085 5.013510 4.255009 0.981092 1.517900 4.906362 0.000000 3.542992 3.805546 4.907568 3.485231 2.820559 3.377229 3.002648 0.977566 3.397479 5.825867 5.107582 2.815640 3.034621 5.498296 1.855922 0.000000 2.750596 3.185467 4.052250 2.953828 1.858526 2.416450 2.883716 1.525153 3.015062 5.061198 4.384827 2.919665 2.927974 4.679728 2.112335 0.978265 0.000000 3.595884 2.843443 4.910409 3.526843 3.886662 4.352335 0.972645 1.889000 5.436840 6.840869 6.458547 4.366902 4.051261 6.209062 3.724259 2.843046 3.043701 0.000000 3.929807 3.282125 5.191434 3.525823 4.413428 5.006603 1.535102 2.392349 5.571362 6.953675 6.605467 4.239565 3.880206 6.361929 3.753442 3.318585 3.597643 0.965297 0.000000 3.577323 4.899594 4.018210 3.438379 2.792796 3.377207 5.451919 4.502996 0.975248 2.849383 1.883008 2.897385 2.930493 3.111831 3.041739 3.799670 3.213963 5.847197 6.095862 0.000000 2.768849 4.039935 3.321189 2.920705 1.830543 2.405646 4.688586 3.904078 1.520333 2.923917 2.096195 3.016863 2.890823 2.874543 2.924483 3.268406 2.513164 5.153537 5.503717 0.979515 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:.0797,-1.1945,.084;-1.1043,-2.0032,.1066;1.1985,-2.0795,.0222;.0568,-.42,-1.1034;.1482,-.3101,1.2208;.1935,-.7943,2.0537;-2.6476,-1.0049,-.2847;-2.525,1.0572,.4741;1.3439,2.2387,.0798;3.4447,-.256,-.4706;2.9928,.5313,-.1065;-.1886,2.4783,-1.1358;-.0177,1.5774,-1.448;2.7884,-.9605,-.3626;-.8497,2.3308,-.4261;-1.8841,1.6262,.9443;-1.1737,.9957,1.1785;-3.3942,-.3883,-.3765;-3.4562,-.2163,-1.3244;1.9063,1.8083,.7504;1.3353,1.0736,1.0565; 1.0070047 0.7251995 0.5144924 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= 2.44D-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 -783.144321438042 -783.144321438 1 7.806459587723e+02 -3.210232069143e+03 9.773260495233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.22D+01 1.05D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.03D+00 1.59D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 2.79D-02 2.05D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 7.70D-05 1.09D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.56D-07 4.95D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.28D-10 1.23D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.14D-13 5.23D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 2.76D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 370 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.026 -0.402 85.027 0.679 -0.871 81.810 79.970 -0.716 80.886 0.568 -1.465 77.108 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6456.400S Wed Jun 28 09:38:18 2023 -24.64119 -24.64013 -24.63972 -19.12799 -19.11807 -19.11571 -19.11195 -19.11173 -19.10898 -6.85184 -1.19417 -1.15093 -1.14964 -1.01828 -1.01352 -1.00452 -1.00238 -0.99421 -0.98876 -0.57212 -0.54081 -0.52771 -0.52339 -0.52037 -0.51503 -0.50779 -0.49748 -0.49009 -0.43661 -0.42145 -0.41350 -0.40853 -0.40477 -0.40234 -0.40164 -0.39087 -0.37772 -0.37638 -0.36718 -0.35287 -0.32447 -0.31841 -0.31537 -0.31284 -0.31240 -0.31026 -0.00266 0.02432 0.03075 0.03312 0.07902 0.08842 0.09175 0.10380 0.11179 0.13601 0.13630 0.14558 0.14829 0.15250 0.16107 0.16548 0.17175 0.17986 0.18501 0.19163 0.19288 0.19963 0.21256 0.22579 0.23076 0.23610 0.23907 0.24165 0.24586 0.25056 0.26388 0.26716 0.27152 0.27367 0.27991 0.28607 0.29706 0.30284 0.30738 0.31287 0.32904 0.33594 0.34435 0.35571 0.37250 0.39006 0.40823 0.43739 0.44254 0.45778 0.47639 0.49465 0.50018 0.50507 0.52621 0.53754 0.53910 0.54887 0.55319 0.56328 0.56717 0.59107 0.60503 0.62818 0.64168 0.65188 0.65668 0.66420 0.68589 0.75694 0.93137 0.95378 0.96563 0.97491 0.98374 0.98798 1.00609 1.01578 1.03612 1.03939 1.04242 1.05445 1.05586 1.05949 1.08570 1.10371 1.10504 1.11778 1.14571 1.21102 1.21874 1.22870 1.25933 1.26211 1.29518 1.30338 1.32040 1.33947 1.34373 1.35067 1.35550 1.37180 1.37806 1.38406 1.38772 1.40960 1.41134 1.41745 1.43294 1.44334 1.45936 1.46270 1.47206 1.49643 1.50475 1.52298 1.53237 1.55303 1.61116 1.62077 1.62641 1.65056 1.69831 1.70540 1.71577 1.74007 1.76312 1.79773 1.81731 1.83616 1.91261 2.02789 2.03395 2.10138 2.11063 2.14200 2.16201 2.21897 2.22939 2.26149 2.27537 2.30370 2.33347 2.36613 2.38200 2.39184 2.47204 2.55384 2.56463 2.61127 2.65300 2.66247 2.70261 2.72166 2.72674 2.77125 2.79448 2.81193 3.07184 3.08834 3.09639 3.12002 3.12566 3.13051 3.14616 3.14919 3.15281 3.15882 3.16212 3.17491 3.23884 3.31577 3.33469 3.36727 3.37650 3.40571 3.53417 3.66224 3.69336 3.70688 3.73916 3.78291 3.78608 3.80678 3.81907 3.82883 3.84880 3.85944 3.87458 3.89665 3.90349 3.91856 3.93006 3.93666 3.94847 3.96352 3.97294 4.10112 4.21255 4.24285 4.35794 4.64649 4.66801 4.95406 5.01105 5.03723 5.04372 5.06262 5.11881 5.32653 5.36167 5.36880 5.40789 5.44274 5.46970 5.58129 5.63408 5.68317 5.69957 5.71224 5.75846 6.31715 6.33927 6.40150 6.40890 6.43788 6.46064 6.48236 6.62103 6.64762 14.55227 49.88515 49.89236 49.90352 49.91544 49.93291 49.97385 66.82661 66.84792 66.86573 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 0.976294 -0.446174 -0.437756 -0.498414 -0.820982 0.338024 0.311665 0.393227 0.350220 -0.729426 0.386368 -0.680192 0.310985 0.310332 0.372641 -0.778251 0.369506 -0.649708 0.308766 -0.760382 0.373258 -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 0.976294 -0.446174 -0.437756 -0.498414 -0.482958 -0.032726 0.003435 -0.015518 -0.029278 -0.036904 -1.00000 -2.13358817e+00 -1.00746696e+00 3.65795558e-01 8.60258331e+01 -4.01580284e-01 8.50271995e+01 6.78517061e-01 -8.70867723e-01 8.18103778e+01 -5.8797 -0.0011 -0.0008 -0.0006 9.3490 11.4360 32.5568 44.5084 54.9040 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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0.000106714 -0.000017988 0.000053894 -0.000043133 -0.000059026 -0.000032038 0.000015295 0.000009319 0.000101577 0.000007699 -0.000001490 -0.000011647 -0.000026941 -0.000043479 0.000020151 0.000068602 -0.000034673 -0.000066355 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:-1.0609,-.267,-.2549;-2.0998,.3446,.5218;-1.6906,-1.0003,-1.3058;-.2836,.767,-.8355;-.2057,-1.1006,.5532;-.687,-1.837,.9485;-1.4386,1.7051,1.6368;.5871,1.2689,2.378;2.5602,-.6437,-.6169;.5725,-1.7745,-3.0065;1.24,-1.6956,-2.296;2.4992,1.2711,-.1547;1.6608,1.3098,-.6382;-.2559,-1.5395,-2.5623;2.2017,1.0998,.7644;1.2677,.5741,2.2795;.7951,-.114,1.7694;-.9901,2.3019,2.2603;-.8151,3.1032,1.7513;2.2431,-1.5614,-.708;1.3989,-1.5374,-.2118; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0609,-.267,-.2549;-2.0998,.3446,.5218;-1.6906,-1.0003,-1.3058;-.2836,.767,-.8355;-.2057,-1.1006,.5532;-.687,-1.837,.9485;-1.4386,1.7051,1.6368;.5871,1.2689,2.378;2.5602,-.6437,-.6169;.5725,-1.7745,-3.0065;1.24,-1.6956,-2.296;2.4992,1.2711,-.1547;1.6608,1.3098,-.6382;-.2559,-1.5395,-2.5623;2.2017,1.0998,.7644;1.2677,.5741,2.2795;.7951,-.114,1.7694;-.9901,2.3019,2.2603;-.8151,3.1032,1.7513;2.2431,-1.5614,-.708;1.3989,-1.5374,-.2118; 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/ CONF24 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 46 669.1295139590 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) -0.0221384637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434064 0.000000 1.427800 2.305643 0.000000 1.417876 2.306292 2.307429 0.000000 1.441927 2.382637 2.381294 2.328586 0.000000 2.013143 2.633845 2.605523 3.182142 0.964481 0.000000 2.758698 1.879270 4.005202 2.885500 3.250536 3.685768 0.000000 3.465127 3.394053 4.889533 3.366970 3.094036 3.648774 2.200676 0.000000 3.658590 4.897847 4.320998 3.182054 3.037772 3.797199 5.156204 4.064563 0.000000 3.537200 4.907156 2.934877 3.450451 3.705532 4.151157 6.141039 6.185078 3.307513 0.000000 3.391321 4.822474 3.170549 3.243325 3.249901 3.776237 5.848637 5.573221 2.380909 0.978040 0.000000 3.879405 4.739910 4.902894 2.908889 3.666356 4.585716 4.347879 3.173433 1.970703 4.595639 3.869314 0.000000 3.168658 4.052032 4.124749 2.028330 3.273036 4.234569 3.864982 3.201882 2.150699 4.037982 3.457928 0.968644 0.000000 2.755222 4.057207 1.981896 2.881440 3.146607 3.549605 5.436781 5.744923 3.537977 0.968924 1.527406 4.613673 3.936195 0.000000 3.681255 4.374044 4.883248 2.974427 3.268334 4.123523 3.791986 2.288945 2.253085 5.013510 4.255009 0.981092 1.517900 4.906362 0.000000 3.542992 3.805546 4.907568 3.485231 2.820559 3.377229 3.002648 0.977566 3.397479 5.825867 5.107582 2.815640 3.034621 5.498296 1.855922 0.000000 2.750596 3.185467 4.052250 2.953828 1.858526 2.416450 2.883716 1.525153 3.015062 5.061198 4.384827 2.919665 2.927974 4.679728 2.112335 0.978265 0.000000 3.595884 2.843443 4.910409 3.526843 3.886662 4.352335 0.972645 1.889000 5.436840 6.840869 6.458547 4.366902 4.051261 6.209062 3.724259 2.843046 3.043701 0.000000 3.929807 3.282125 5.191434 3.525823 4.413428 5.006603 1.535102 2.392349 5.571362 6.953675 6.605467 4.239565 3.880206 6.361929 3.753442 3.318585 3.597643 0.965297 0.000000 3.577323 4.899594 4.018210 3.438379 2.792796 3.377207 5.451919 4.502996 0.975248 2.849383 1.883008 2.897385 2.930493 3.111831 3.041739 3.799670 3.213963 5.847197 6.095862 0.000000 2.768849 4.039935 3.321189 2.920705 1.830543 2.405646 4.688586 3.904078 1.520333 2.923917 2.096195 3.016863 2.890823 2.874543 2.924483 3.268406 2.513164 5.153537 5.503717 0.979515 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:.0797,-1.1945,.084;-1.1043,-2.0032,.1066;1.1985,-2.0795,.0222;.0568,-.42,-1.1034;.1482,-.3101,1.2208;.1935,-.7943,2.0537;-2.6476,-1.0049,-.2847;-2.525,1.0572,.4741;1.3439,2.2387,.0798;3.4447,-.256,-.4706;2.9928,.5313,-.1065;-.1886,2.4783,-1.1358;-.0177,1.5774,-1.448;2.7884,-.9605,-.3626;-.8497,2.3308,-.4261;-1.8841,1.6262,.9443;-1.1737,.9957,1.1785;-3.3942,-.3883,-.3765;-3.4562,-.2163,-1.3244;1.9063,1.8083,.7504;1.3353,1.0736,1.0565; 1.0070047 0.7251995 0.5144924 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= 2.44D-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 -783.144321438045 -783.144321438 1 7.806459597649e+02 -3.210232068330e+03 9.773260477172e+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. PT111.600S Wed Jun 28 09:38:33 2023 -24.64119 -24.64013 -24.63972 -19.12799 -19.11807 -19.11571 -19.11195 -19.11173 -19.10898 -6.85184 -1.19417 -1.15093 -1.14964 -1.01828 -1.01352 -1.00452 -1.00238 -0.99421 -0.98876 -0.57212 -0.54081 -0.52771 -0.52339 -0.52037 -0.51503 -0.50779 -0.49748 -0.49009 -0.43661 -0.42145 -0.41350 -0.40853 -0.40477 -0.40234 -0.40164 -0.39087 -0.37772 -0.37638 -0.36718 -0.35287 -0.32447 -0.31841 -0.31537 -0.31284 -0.31240 -0.31026 -0.00266 0.02432 0.03075 0.03312 0.07902 0.08842 0.09175 0.10380 0.11179 0.13601 0.13630 0.14558 0.14829 0.15250 0.16107 0.16548 0.17175 0.17986 0.18501 0.19163 0.19288 0.19963 0.21256 0.22579 0.23076 0.23610 0.23907 0.24165 0.24586 0.25056 0.26388 0.26716 0.27152 0.27367 0.27991 0.28607 0.29706 0.30284 0.30738 0.31287 0.32904 0.33594 0.34435 0.35571 0.37250 0.39006 0.40823 0.43739 0.44254 0.45778 0.47639 0.49465 0.50018 0.50507 0.52621 0.53754 0.53910 0.54887 0.55319 0.56328 0.56717 0.59107 0.60503 0.62818 0.64168 0.65188 0.65668 0.66420 0.68589 0.75694 0.93137 0.95378 0.96563 0.97491 0.98374 0.98798 1.00609 1.01578 1.03612 1.03939 1.04242 1.05445 1.05586 1.05949 1.08570 1.10371 1.10504 1.11778 1.14571 1.21102 1.21874 1.22870 1.25933 1.26211 1.29518 1.30338 1.32040 1.33947 1.34373 1.35067 1.35550 1.37180 1.37806 1.38406 1.38772 1.40960 1.41134 1.41745 1.43294 1.44334 1.45936 1.46270 1.47206 1.49643 1.50475 1.52298 1.53237 1.55303 1.61116 1.62077 1.62641 1.65056 1.69831 1.70540 1.71577 1.74007 1.76312 1.79773 1.81731 1.83616 1.91261 2.02789 2.03395 2.10138 2.11063 2.14200 2.16201 2.21897 2.22939 2.26149 2.27537 2.30370 2.33347 2.36613 2.38200 2.39184 2.47204 2.55384 2.56463 2.61127 2.65300 2.66247 2.70261 2.72166 2.72674 2.77125 2.79448 2.81193 3.07184 3.08834 3.09639 3.12002 3.12566 3.13051 3.14616 3.14919 3.15281 3.15882 3.16212 3.17491 3.23884 3.31577 3.33469 3.36727 3.37650 3.40571 3.53417 3.66224 3.69336 3.70688 3.73916 3.78291 3.78608 3.80678 3.81907 3.82883 3.84880 3.85944 3.87458 3.89665 3.90349 3.91856 3.93006 3.93666 3.94847 3.96352 3.97294 4.10112 4.21255 4.24285 4.35794 4.64649 4.66801 4.95406 5.01105 5.03723 5.04372 5.06262 5.11881 5.32653 5.36167 5.36880 5.40789 5.44274 5.46970 5.58129 5.63408 5.68317 5.69957 5.71224 5.75846 6.31715 6.33927 6.40150 6.40890 6.43788 6.46064 6.48236 6.62103 6.64762 14.55227 49.88515 49.89236 49.90352 49.91544 49.93291 49.97385 66.82661 66.84792 66.86573 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 0.976293 -0.446174 -0.437756 -0.498414 -0.820982 0.338024 0.311665 0.393227 0.350220 -0.729426 0.386368 -0.680191 0.310985 0.310331 0.372641 -0.778251 0.369506 -0.649708 0.308766 -0.760382 0.373258 -1.00000 -5.4230 -2.5607 0.9298 6.0689 -104.1786 -91.2781 -63.0329 0.5107 10.5549 -3.8396 -18.0154 -5.1149 23.1303 0.5107 10.5549 -3.8396 -81.4065 -38.7571 7.4753 0.7765 -5.2758 -20.4240 -12.9627 -25.7495 2.5627 -3.5072 -2022.3396 -1083.1898 -267.6082 -14.3639 134.6035 3.3123 22.1829 33.1563 -14.6619 -442.4927 -285.6132 -238.4419 -33.3822 -4.9901 8.0137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF24 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1443214 RMSD=1.775e-09 Dipole=-1.439123,0.8978947,1.6803879 Quadrupole=-4.0102004,13.5385703,-9.5283698,2.3592508,0.4186062,-12.8002062 PG=C01 [X(B1F3H11O6)] 0 -1.0608888865 -0.266977486 -0.2548936086 0 -2.0998046784 0.3445771029 0.5217621117 0 -1.6905945562 -1.0003056639 -1.3057570752 0 -0.2836394627 0.7670435888 -0.8354585913 0 -0.2057170034 -1.1005546097 0.5531808608 0 -0.6870287798 -1.8369617085 0.9484863805 0 -1.438578158 1.7051031882 1.6368423171 0 0.5871069624 1.2689340196 2.3780123358 0 2.560205462 -0.6437129207 -0.6168730563 0 0.572531814 -1.7744674705 -3.0064737412 0 1.2400097987 -1.6955882602 -2.2959708983 0 2.4991946966 1.2710555464 -0.1546926652 0 1.6607579694 1.3097565856 -0.6382194952 0 -0.2558821802 -1.5394895632 -2.562257016 0 2.2017032129 1.0998364804 0.7643964698 0 1.2676546474 0.5741033914 2.2795211397 0 0.7950767334 -0.1139716854 1.7693987123 0 -0.9900662173 2.3018884299 2.2603185313 0 -0.8150617462 3.1031947331 1.751318699 0 2.2430868776 -1.5614464409 -0.7080282304 0 1.3989121511 -1.5374281764 -0.211800169 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:-1.0609,-.267,-.2549;-2.0998,.3446,.5218;-1.6906,-1.0003,-1.3058;-.2836,.767,-.8355;-.2057,-1.1006,.5532;-.687,-1.837,.9485;-1.4386,1.7051,1.6368;.5871,1.2689,2.378;2.5602,-.6437,-.6169;.5725,-1.7745,-3.0065;1.24,-1.6956,-2.296;2.4992,1.2711,-.1547;1.6608,1.3098,-.6382;-.2559,-1.5395,-2.5623;2.2017,1.0998,.7644;1.2677,.5741,2.2795;.7951,-.114,1.7694;-.9901,2.3019,2.2603;-.8151,3.1032,1.7513;2.2431,-1.5614,-.708;1.3989,-1.5374,-.2118; 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/ CONF24 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 46 669.1295139590 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) -0.0221384637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434064 0.000000 1.427800 2.305643 0.000000 1.417876 2.306292 2.307429 0.000000 1.441927 2.382637 2.381294 2.328586 0.000000 2.013143 2.633845 2.605523 3.182142 0.964481 0.000000 2.758698 1.879270 4.005202 2.885500 3.250536 3.685768 0.000000 3.465127 3.394053 4.889533 3.366970 3.094036 3.648774 2.200676 0.000000 3.658590 4.897847 4.320998 3.182054 3.037772 3.797199 5.156204 4.064563 0.000000 3.537200 4.907156 2.934877 3.450451 3.705532 4.151157 6.141039 6.185078 3.307513 0.000000 3.391321 4.822474 3.170549 3.243325 3.249901 3.776237 5.848637 5.573221 2.380909 0.978040 0.000000 3.879405 4.739910 4.902894 2.908889 3.666356 4.585716 4.347879 3.173433 1.970703 4.595639 3.869314 0.000000 3.168658 4.052032 4.124749 2.028330 3.273036 4.234569 3.864982 3.201882 2.150699 4.037982 3.457928 0.968644 0.000000 2.755222 4.057207 1.981896 2.881440 3.146607 3.549605 5.436781 5.744923 3.537977 0.968924 1.527406 4.613673 3.936195 0.000000 3.681255 4.374044 4.883248 2.974427 3.268334 4.123523 3.791986 2.288945 2.253085 5.013510 4.255009 0.981092 1.517900 4.906362 0.000000 3.542992 3.805546 4.907568 3.485231 2.820559 3.377229 3.002648 0.977566 3.397479 5.825867 5.107582 2.815640 3.034621 5.498296 1.855922 0.000000 2.750596 3.185467 4.052250 2.953828 1.858526 2.416450 2.883716 1.525153 3.015062 5.061198 4.384827 2.919665 2.927974 4.679728 2.112335 0.978265 0.000000 3.595884 2.843443 4.910409 3.526843 3.886662 4.352335 0.972645 1.889000 5.436840 6.840869 6.458547 4.366902 4.051261 6.209062 3.724259 2.843046 3.043701 0.000000 3.929807 3.282125 5.191434 3.525823 4.413428 5.006603 1.535102 2.392349 5.571362 6.953675 6.605467 4.239565 3.880206 6.361929 3.753442 3.318585 3.597643 0.965297 0.000000 3.577323 4.899594 4.018210 3.438379 2.792796 3.377207 5.451919 4.502996 0.975248 2.849383 1.883008 2.897385 2.930493 3.111831 3.041739 3.799670 3.213963 5.847197 6.095862 0.000000 2.768849 4.039935 3.321189 2.920705 1.830543 2.405646 4.688586 3.904078 1.520333 2.923917 2.096195 3.016863 2.890823 2.874543 2.924483 3.268406 2.513164 5.153537 5.503717 0.979515 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:.0797,-1.1945,.084;-1.1043,-2.0032,.1066;1.1985,-2.0795,.0222;.0568,-.42,-1.1034;.1482,-.3101,1.2208;.1935,-.7943,2.0537;-2.6476,-1.0049,-.2847;-2.525,1.0572,.4741;1.3439,2.2387,.0798;3.4447,-.256,-.4706;2.9928,.5313,-.1065;-.1886,2.4783,-1.1358;-.0177,1.5774,-1.448;2.7884,-.9605,-.3626;-.8497,2.3308,-.4261;-1.8841,1.6262,.9443;-1.1737,.9957,1.1785;-3.3942,-.3883,-.3765;-3.4562,-.2163,-1.3244;1.9063,1.8083,.7504;1.3353,1.0736,1.0565; 1.0070047 0.7251995 0.5144924 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= 2.44D-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 -783.144321438045 -783.144321438 1 7.806459597649e+02 -3.210232068330e+03 9.773260477172e+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. PT1449.800S Wed Jun 28 09:41:58 2023 -24.64119 -24.64013 -24.63972 -19.12799 -19.11807 -19.11571 -19.11195 -19.11173 -19.10898 -6.85184 -1.19417 -1.15093 -1.14964 -1.01828 -1.01352 -1.00452 -1.00238 -0.99421 -0.98876 -0.57212 -0.54081 -0.52771 -0.52339 -0.52037 -0.51503 -0.50779 -0.49748 -0.49009 -0.43661 -0.42145 -0.41350 -0.40853 -0.40477 -0.40234 -0.40164 -0.39087 -0.37772 -0.37638 -0.36718 -0.35287 -0.32447 -0.31841 -0.31537 -0.31284 -0.31240 -0.31026 -0.00266 0.02432 0.03075 0.03312 0.07902 0.08842 0.09175 0.10380 0.11179 0.13601 0.13630 0.14558 0.14829 0.15250 0.16107 0.16548 0.17175 0.17986 0.18501 0.19163 0.19288 0.19963 0.21256 0.22579 0.23076 0.23610 0.23907 0.24165 0.24586 0.25056 0.26388 0.26716 0.27152 0.27367 0.27991 0.28607 0.29706 0.30284 0.30738 0.31287 0.32904 0.33594 0.34435 0.35571 0.37250 0.39006 0.40823 0.43739 0.44254 0.45778 0.47639 0.49465 0.50018 0.50507 0.52621 0.53754 0.53910 0.54887 0.55319 0.56328 0.56717 0.59107 0.60503 0.62818 0.64168 0.65188 0.65668 0.66420 0.68589 0.75694 0.93137 0.95378 0.96563 0.97491 0.98374 0.98798 1.00609 1.01578 1.03612 1.03939 1.04242 1.05445 1.05586 1.05949 1.08570 1.10371 1.10504 1.11778 1.14571 1.21102 1.21874 1.22870 1.25933 1.26211 1.29518 1.30338 1.32040 1.33947 1.34373 1.35067 1.35550 1.37180 1.37806 1.38406 1.38772 1.40960 1.41134 1.41745 1.43294 1.44334 1.45936 1.46270 1.47206 1.49643 1.50475 1.52298 1.53237 1.55303 1.61116 1.62077 1.62641 1.65056 1.69831 1.70540 1.71577 1.74007 1.76312 1.79773 1.81731 1.83616 1.91261 2.02789 2.03395 2.10138 2.11063 2.14200 2.16201 2.21897 2.22939 2.26149 2.27537 2.30370 2.33347 2.36613 2.38200 2.39184 2.47204 2.55384 2.56463 2.61127 2.65300 2.66247 2.70261 2.72166 2.72674 2.77125 2.79448 2.81193 3.07184 3.08834 3.09639 3.12002 3.12566 3.13051 3.14616 3.14919 3.15281 3.15882 3.16212 3.17491 3.23884 3.31577 3.33469 3.36727 3.37650 3.40571 3.53417 3.66224 3.69336 3.70688 3.73916 3.78291 3.78608 3.80678 3.81907 3.82883 3.84880 3.85944 3.87458 3.89665 3.90349 3.91856 3.93006 3.93666 3.94847 3.96352 3.97294 4.10112 4.21255 4.24285 4.35794 4.64649 4.66801 4.95406 5.01105 5.03723 5.04372 5.06262 5.11881 5.32653 5.36167 5.36880 5.40789 5.44274 5.46970 5.58129 5.63408 5.68317 5.69957 5.71224 5.75846 6.31715 6.33927 6.40150 6.40890 6.43788 6.46064 6.48236 6.62103 6.64762 14.55227 49.88515 49.89236 49.90352 49.91544 49.93291 49.97385 66.82661 66.84792 66.86573 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 0.976293 -0.446174 -0.437756 -0.498414 -0.820982 0.338024 0.311665 0.393227 0.350220 -0.729426 0.386368 -0.680191 0.310985 0.310331 0.372641 -0.778251 0.369506 -0.649708 0.308766 -0.760382 0.373258 -1.00000 -5.4230 -2.5607 0.9298 6.0689 -104.1786 -91.2781 -63.0329 0.5107 10.5549 -3.8396 -18.0154 -5.1149 23.1303 0.5107 10.5549 -3.8396 -81.4065 -38.7571 7.4753 0.7765 -5.2758 -20.4240 -12.9627 -25.7495 2.5627 -3.5072 -2022.3396 -1083.1898 -267.6082 -14.3639 134.6035 3.3123 22.1829 33.1563 -14.6619 -442.4927 -285.6132 -238.4419 -33.3822 -4.9901 8.0137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF24 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1443214 RMSD=1.776e-09 Dipole=-1.439123,0.8978947,1.6803879 Quadrupole=-4.0102004,13.5385703,-9.5283698,2.3592508,0.4186062,-12.8002062 PG=C01 [X(B1F3H11O6)] 0 -1.0608888865 -0.266977486 -0.2548936086 0 -2.0998046784 0.3445771029 0.5217621117 0 -1.6905945562 -1.0003056639 -1.3057570752 0 -0.2836394627 0.7670435888 -0.8354585913 0 -0.2057170034 -1.1005546097 0.5531808608 0 -0.6870287798 -1.8369617085 0.9484863805 0 -1.438578158 1.7051031882 1.6368423171 0 0.5871069624 1.2689340196 2.3780123358 0 2.560205462 -0.6437129207 -0.6168730563 0 0.572531814 -1.7744674705 -3.0064737412 0 1.2400097987 -1.6955882602 -2.2959708983 0 2.4991946966 1.2710555464 -0.1546926652 0 1.6607579694 1.3097565856 -0.6382194952 0 -0.2558821802 -1.5394895632 -2.562257016 0 2.2017032129 1.0998364804 0.7643964698 0 1.2676546474 0.5741033914 2.2795211397 0 0.7950767334 -0.1139716854 1.7693987123 0 -0.9900662173 2.3018884299 2.2603185313 0 -0.8150617462 3.1031947331 1.751318699 0 2.2430868776 -1.5614464409 -0.7080282304 0 1.3989121511 -1.5374281764 -0.211800169 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:-1.0609,-.267,-.2549;-2.0998,.3446,.5218;-1.6906,-1.0003,-1.3058;-.2836,.767,-.8355;-.2057,-1.1006,.5532;-.687,-1.837,.9485;-1.4386,1.7051,1.6368;.5871,1.2689,2.378;2.5602,-.6437,-.6169;.5725,-1.7745,-3.0065;1.24,-1.6956,-2.296;2.4992,1.2711,-.1547;1.6608,1.3098,-.6382;-.2559,-1.5395,-2.5623;2.2017,1.0998,.7644;1.2677,.5741,2.2795;.7951,-.114,1.7694;-.9901,2.3019,2.2603;-.8151,3.1032,1.7513;2.2431,-1.5614,-.708;1.3989,-1.5374,-.2118; 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/ CONF24 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 46 669.1295139590 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) -0.0221384637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434064 0.000000 1.427800 2.305643 0.000000 1.417876 2.306292 2.307429 0.000000 1.441927 2.382637 2.381294 2.328586 0.000000 2.013143 2.633845 2.605523 3.182142 0.964481 0.000000 2.758698 1.879270 4.005202 2.885500 3.250536 3.685768 0.000000 3.465127 3.394053 4.889533 3.366970 3.094036 3.648774 2.200676 0.000000 3.658590 4.897847 4.320998 3.182054 3.037772 3.797199 5.156204 4.064563 0.000000 3.537200 4.907156 2.934877 3.450451 3.705532 4.151157 6.141039 6.185078 3.307513 0.000000 3.391321 4.822474 3.170549 3.243325 3.249901 3.776237 5.848637 5.573221 2.380909 0.978040 0.000000 3.879405 4.739910 4.902894 2.908889 3.666356 4.585716 4.347879 3.173433 1.970703 4.595639 3.869314 0.000000 3.168658 4.052032 4.124749 2.028330 3.273036 4.234569 3.864982 3.201882 2.150699 4.037982 3.457928 0.968644 0.000000 2.755222 4.057207 1.981896 2.881440 3.146607 3.549605 5.436781 5.744923 3.537977 0.968924 1.527406 4.613673 3.936195 0.000000 3.681255 4.374044 4.883248 2.974427 3.268334 4.123523 3.791986 2.288945 2.253085 5.013510 4.255009 0.981092 1.517900 4.906362 0.000000 3.542992 3.805546 4.907568 3.485231 2.820559 3.377229 3.002648 0.977566 3.397479 5.825867 5.107582 2.815640 3.034621 5.498296 1.855922 0.000000 2.750596 3.185467 4.052250 2.953828 1.858526 2.416450 2.883716 1.525153 3.015062 5.061198 4.384827 2.919665 2.927974 4.679728 2.112335 0.978265 0.000000 3.595884 2.843443 4.910409 3.526843 3.886662 4.352335 0.972645 1.889000 5.436840 6.840869 6.458547 4.366902 4.051261 6.209062 3.724259 2.843046 3.043701 0.000000 3.929807 3.282125 5.191434 3.525823 4.413428 5.006603 1.535102 2.392349 5.571362 6.953675 6.605467 4.239565 3.880206 6.361929 3.753442 3.318585 3.597643 0.965297 0.000000 3.577323 4.899594 4.018210 3.438379 2.792796 3.377207 5.451919 4.502996 0.975248 2.849383 1.883008 2.897385 2.930493 3.111831 3.041739 3.799670 3.213963 5.847197 6.095862 0.000000 2.768849 4.039935 3.321189 2.920705 1.830543 2.405646 4.688586 3.904078 1.520333 2.923917 2.096195 3.016863 2.890823 2.874543 2.924483 3.268406 2.513164 5.153537 5.503717 0.979515 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:.0797,-1.1945,.084;-1.1043,-2.0032,.1066;1.1985,-2.0795,.0222;.0568,-.42,-1.1034;.1482,-.3101,1.2208;.1935,-.7943,2.0537;-2.6476,-1.0049,-.2847;-2.525,1.0572,.4741;1.3439,2.2387,.0798;3.4447,-.256,-.4706;2.9928,.5313,-.1065;-.1886,2.4783,-1.1358;-.0177,1.5774,-1.448;2.7884,-.9605,-.3626;-.8497,2.3308,-.4261;-1.8841,1.6262,.9443;-1.1737,.9957,1.1785;-3.3942,-.3883,-.3765;-3.4562,-.2163,-1.3244;1.9063,1.8083,.7504;1.3353,1.0736,1.0565; 1.0070047 0.7251995 0.5144924 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= 6.10D-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 -783.148611732531 -783.181366514393 -0.032754781862 -783.181529649768 -0.000163135376 -783.181684737963 -0.000155088195 -783.181693469967 -0.000008732004 -783.181694378434 -0.000000908467 -783.181694398017 -0.000000019583 -783.181694408321 -0.000000010303 -783.181694408374 -0.000000000053 -783.181694408 9 7.805328919210e+02 -3.210581492448e+03 9.777511667094e+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. PT2260S Wed Jun 28 09:46:43 2023 -24.63935 -24.63804 -24.63786 -19.12762 -19.11598 -19.11537 -19.11163 -19.11146 -19.10890 -6.84173 -1.19040 -1.14788 -1.14672 -1.01686 -1.01187 -1.00254 -1.00090 -0.99285 -0.98720 -0.56871 -0.53872 -0.52596 -0.52152 -0.51896 -0.51360 -0.50581 -0.49465 -0.48722 -0.43542 -0.42056 -0.41243 -0.40820 -0.40447 -0.40203 -0.40120 -0.39070 -0.37716 -0.37558 -0.36633 -0.35176 -0.32460 -0.31792 -0.31549 -0.31300 -0.31253 -0.31042 -0.00315 0.02357 0.03025 0.03228 0.07757 0.08681 0.08923 0.10120 0.10761 0.13355 0.13363 0.14318 0.14576 0.14965 0.15808 0.16203 0.16718 0.17501 0.18251 0.18787 0.18910 0.19610 0.20330 0.21573 0.22234 0.22795 0.23512 0.23741 0.24140 0.24803 0.25452 0.25984 0.26249 0.26628 0.27349 0.27854 0.28573 0.29012 0.29598 0.29679 0.31655 0.32268 0.33090 0.34373 0.36007 0.37992 0.39163 0.40698 0.41130 0.41837 0.44475 0.46005 0.47068 0.47622 0.49004 0.49152 0.50668 0.51593 0.52165 0.52582 0.53375 0.53757 0.54655 0.56056 0.57723 0.58256 0.58954 0.60049 0.61073 0.61888 0.62766 0.63901 0.64692 0.66731 0.67324 0.68405 0.69670 0.70618 0.72275 0.74542 0.75696 0.76339 0.77947 0.79627 0.80802 0.81749 0.82278 0.83191 0.86070 0.87286 0.88917 0.89076 0.90055 0.91411 0.92753 0.94018 0.94481 0.95751 0.96729 0.97162 0.98602 0.99209 1.00424 1.00914 1.01481 1.02198 1.03318 1.04081 1.05237 1.05328 1.05728 1.06998 1.07852 1.09653 1.10459 1.11078 1.12866 1.13437 1.14261 1.15299 1.15846 1.16910 1.18166 1.18541 1.21608 1.22396 1.23182 1.23778 1.24536 1.27332 1.27516 1.28448 1.29426 1.29840 1.31848 1.32612 1.33667 1.34570 1.35211 1.36318 1.37712 1.38386 1.39338 1.42235 1.42864 1.43044 1.44103 1.44622 1.46833 1.47538 1.49154 1.49659 1.50314 1.52621 1.53786 1.54464 1.55508 1.57899 1.60309 1.61591 1.62793 1.62892 1.65003 1.67404 1.69081 1.69598 1.71651 1.72002 1.74803 1.76456 1.81244 1.82567 1.83063 1.86997 1.92302 1.92928 1.93335 1.97724 1.99213 2.03563 2.05549 2.08383 2.11484 2.14565 2.15804 2.16826 2.20715 2.21185 2.22236 2.25906 2.27559 2.30668 2.34331 2.38691 2.50374 2.58937 2.60189 2.67678 2.70559 2.71910 2.72829 2.74603 2.75582 2.76913 2.79381 2.80272 2.81810 2.82591 2.85162 2.88175 2.90679 3.03655 3.09927 3.13481 3.14096 3.17223 3.18519 3.19378 3.23045 3.26603 3.28001 3.29392 3.32203 3.32574 3.34979 3.37172 3.37211 3.40429 3.42124 3.42699 3.44791 3.46176 3.47242 3.48277 3.49525 3.51232 3.53927 3.54933 3.57977 3.60663 3.61274 3.62010 3.63069 3.72131 3.82561 3.89449 3.93409 3.95707 3.98324 4.00968 4.03503 4.05153 4.08791 4.09714 4.12629 4.15292 4.17937 4.20763 4.22237 4.23140 4.25168 4.28533 4.29796 4.33028 4.36751 4.38295 4.41265 4.63004 4.64610 4.67169 4.68258 4.69710 4.70161 4.71505 4.73332 4.74552 4.75585 4.75844 4.78169 4.80859 4.81840 4.85287 4.86467 4.87031 4.88567 4.90307 4.90641 4.91946 4.94978 4.97158 5.00627 5.00900 5.02534 5.02877 5.03241 5.03752 5.04598 5.06559 5.08579 5.09506 5.09952 5.15060 5.17371 5.18752 5.20412 5.21493 5.22692 5.25155 5.25765 5.26984 5.28566 5.30337 5.32379 5.33440 5.33921 5.35805 5.37712 5.40065 5.40860 5.41843 5.42978 5.43762 5.45210 5.47131 5.49042 5.50219 5.52821 5.55179 5.59912 5.60063 5.60684 5.61314 5.61852 5.62603 5.64375 5.65566 5.68140 5.72136 5.75537 5.75803 5.81288 5.83582 5.83788 5.87482 5.91712 5.99533 6.09964 6.41135 6.49607 6.50230 6.52885 6.53810 6.62762 6.65659 6.65895 6.66909 6.67259 6.69360 6.72429 6.72840 6.74995 6.80233 6.86576 6.87553 6.91074 6.94186 6.96230 6.98809 7.00173 7.02215 7.03604 7.04924 7.07047 7.08030 7.08450 7.10480 7.12490 7.13393 7.15445 7.24589 7.32694 7.37571 7.40796 7.43151 7.43619 7.66152 8.05876 8.08304 14.34308 14.34913 14.36147 14.36510 14.37502 14.37604 14.38228 14.39239 14.40609 14.41560 14.42328 14.43604 14.44780 14.46584 14.48210 14.49848 14.53119 14.59545 14.64777 14.67408 14.67659 14.68669 14.70268 14.71709 15.00506 15.08424 15.09929 15.10213 15.10576 15.10948 16.04119 19.34010 19.35761 19.36731 19.39275 19.40764 19.41256 19.41968 19.44261 19.45231 19.48074 19.51494 19.56709 19.58950 19.61659 19.65102 50.00768 50.02343 50.04099 50.05303 50.06099 50.18809 67.00413 67.05623 67.07671 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 1.176727 -0.493381 -0.482791 -0.495972 -0.875001 0.308618 0.364454 0.401922 0.363579 -0.803203 0.427740 -0.771674 0.347453 0.345291 0.407430 -0.821144 0.397330 -0.672651 0.283791 -0.811476 0.402956 -1.00000 -5.2642 -2.3381 0.9403 5.8363 -102.0996 -89.9097 -62.7500 0.4937 10.0142 -3.7856 -17.1798 -4.9899 22.1698 0.4937 10.0142 -3.7856 -78.5700 -35.9105 7.2662 0.9840 -4.1554 -19.9764 -12.3787 -24.8112 2.4711 -3.2787 -1975.6562 -1068.2554 -266.7743 -14.5432 126.6335 3.1613 20.6187 32.2427 -14.6192 -437.8717 -283.7088 -235.4650 -31.6100 -5.6264 7.6863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF24 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1816944 RMSD=7.365e-09 Dipole=-1.3404872,0.8665268,1.6506729 Quadrupole=-3.897792,12.9404271,-9.0426351,2.3158062,0.3190707,-12.251886 PG=C01 [X(B1F3H11O6)] 0 -1.0608888865 -0.266977486 -0.2548936086 0 -2.0998046784 0.3445771029 0.5217621117 0 -1.6905945562 -1.0003056639 -1.3057570752 0 -0.2836394627 0.7670435888 -0.8354585913 0 -0.2057170034 -1.1005546097 0.5531808608 0 -0.6870287798 -1.8369617085 0.9484863805 0 -1.438578158 1.7051031882 1.6368423171 0 0.5871069624 1.2689340196 2.3780123358 0 2.560205462 -0.6437129207 -0.6168730563 0 0.572531814 -1.7744674705 -3.0064737412 0 1.2400097987 -1.6955882602 -2.2959708983 0 2.4991946966 1.2710555464 -0.1546926652 0 1.6607579694 1.3097565856 -0.6382194952 0 -0.2558821802 -1.5394895632 -2.562257016 0 2.2017032129 1.0998364804 0.7643964698 0 1.2676546474 0.5741033914 2.2795211397 0 0.7950767334 -0.1139716854 1.7693987123 0 -0.9900662173 2.3018884299 2.2603185313 0 -0.8150617462 3.1031947331 1.751318699 0 2.2430868776 -1.5614464409 -0.7080282304 0 1.3989121511 -1.5374281764 -0.211800169