Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF83 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5196,-1.256,.1768;-2.2641,-.1734,.6801;-.2821,-1.2756,.8873;-2.1963,-2.4466,.4575;-1.3029,-1.0662,-1.2389;-1.3083,-1.891,-1.7342;1.5718,1.1693,2.3349;-1.7861,2.2516,-.9601;4.0428,-.3531,-1.5542;1.1164,.2713,-2.1751;1.1552,1.043,-1.5587;1.1974,2.3268,-.4403;1.6088,1.9445,.3654;.3574,-.2446,-1.8593;.2487,2.4387,-.2305;-1.554,2.6001,-.0754;-1.739,1.8523,.5029;2.3777,1.253,1.7936;2.5709,.3316,1.5221;3.375,-1.046,-1.5875;2.5439,-.5734,-1.8404;-.0997,.814,3.0816;-.2361,.0454,2.5151;-.6223,1.5041,2.6606;-2.1044,1.3327,-2.5067;-1.9177,.4536,-2.1296;-1.2997,1.5476,-2.9895;2.7447,-1.3923,1.0315;3.0072,-1.3027,.0874;1.7975,-1.5627,.9948; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229260/Gau-32514.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229260/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF83 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 26 18 22 16 25 20 11 14 21 12 13 15 18 16 17 19 28 21 29 23 24 26 27 29 30 1.4069 1.4271 1.3979 1.4447 0.962 1.9536 1.8658 0.9744 1.8649 0.9788 1.8269 0.9629 0.9884 0.9706 1.6922 1.7032 0.9821 0.9781 1.7633 1.8166 0.9633 0.9798 1.8008 0.989 1.7339 0.9645 0.9627 0.9747 0.9626 0.984 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 14 11 11 14 11 11 13 8 8 15 7 7 13 9 9 21 7 7 23 8 8 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 26 14 26 26 14 21 21 13 15 15 15 17 17 13 19 19 21 29 29 23 24 24 26 27 27 29 30 30 106.9355 109.1106 109.1955 107.946 111.0746 112.4117 113.0194 119.5999 121.6928 101.6449 116.7869 77.6336 104.0514 103.4875 109.2665 104.8138 101.7178 105.9549 97.2672 102.7501 99.9517 97.0597 103.6692 103.3124 104.3435 102.7208 98.0155 92.4835 100.0658 103.7469 95.3212 99.5973 103.6083 101.5324 94.8677 104.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 18 16 10 12 5 12 18 10 5 20 18 16 10 12 5 12 18 10 5 20 7 8 11 13 14 15 19 21 26 29 7 8 11 13 14 15 19 21 26 29 22 25 12 18 10 16 28 20 25 28 22 25 12 18 10 16 28 20 25 28 5 1 1 1 7 1 1 3 10 1 5 1 1 1 7 1 1 3 10 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.6379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.6621 177.6546 180.5477 179.4776 178.7892 174.3756 177.6666 172.105 176.7301 178.5612 182.7905 178.9062 178.9707 187.4726 188.0548 181.7152 182.8447 187.6118 183.2606 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 26 26 1 1 6 6 14 14 14 14 21 21 11 11 14 14 11 11 13 13 11 11 15 15 15 15 17 17 13 13 19 19 7 7 13 13 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 25 25 25 25 25 25 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 25 25 25 25 22 22 22 22 28 28 28 28 28 28 28 28 6 14 26 6 14 26 6 14 26 11 21 11 21 11 21 8 27 8 27 8 27 13 15 13 15 9 29 9 29 8 17 8 17 7 19 7 19 26 27 26 27 23 24 23 24 29 30 29 30 19 30 19 30 -145.0254 95.3981 1.885 97.2828 -22.2937 -115.8069 -23.789 -143.3655 123.1213 -45.3813 64.8901 -172.3554 -62.084 73.0362 -176.6924 31.2705 131.0004 -179.6431 -79.9132 -84.5761 15.1538 77.7942 -32.0557 -35.8008 -145.6507 -45.7801 58.941 -155.5703 -50.8492 -27.149 76.8236 -136.1074 -32.1349 -104.9117 1.0679 2.3353 108.315 76.0588 -28.1185 -24.6459 -128.8231 77.0392 -26.708 -26.8875 -130.6348 138.7986 33.8139 39.1954 -65.7894 46.1202 143.2588 -60.1981 36.9404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1058.4864995960 30 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= 388 RedAO= T EigKep= 1.43D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 88 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00061 0.00135 0.00151 0.00245 0.00341 0.00385 0.00519 0.00597 0.00687 0.00726 0.00850 0.00941 0.01083 0.01283 0.01385 0.01428 0.01766 0.02076 0.02276 0.02462 0.02959 0.03143 0.03508 0.03777 0.03899 0.04140 0.04518 0.04901 0.05123 0.05283 0.05498 0.05788 0.05808 0.05922 0.05984 0.06240 0.06407 0.06625 0.06742 0.06952 0.07397 0.07412 0.07571 0.08025 0.08195 0.08889 0.09290 0.09607 0.09904 0.10072 0.10276 0.11231 0.11553 0.12988 0.15455 0.19530 0.22646 0.24734 0.25419 0.31955 0.35497 0.40187 0.41029 0.42462 0.44210 0.47373 0.49009 0.49673 0.50751 0.50772 0.52156 0.52501 0.52841 0.54133 0.54684 0.54940 0.55303 0.55660 0.55978 0.56759 0.60932 0.67699 1.53888 -2.88138266e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.68838 2.74169 2.66206 2.72118 1.82184 3.52766 3.46063 1.84901 3.51783 1.85296 3.50420 1.82340 1.86104 1.84672 3.26827 3.36200 1.85552 1.85393 3.43574 3.46016 1.83261 1.85489 3.45903 1.86971 3.40531 1.83713 1.82506 1.85159 1.82447 1.85593 1.83383 1.84341 1.91340 1.92065 1.87899 1.94142 1.96181 1.95244 2.12170 2.11207 1.80070 2.04271 1.34118 1.82123 1.87923 1.87489 1.80293 1.69184 1.84057 1.74424 1.78375 1.85168 1.63114 1.80800 1.77884 1.83831 1.93151 1.63454 1.64664 1.88244 1.82250 1.61236 1.83807 1.81894 1.87351 1.65030 1.82354 2.92153 2.88203 3.07421 3.08794 3.19431 3.10032 2.99272 3.03238 3.04653 3.04625 3.12908 3.14119 3.15965 3.13895 3.18981 3.30759 3.18459 3.12402 3.26704 3.19063 -2.48896 1.65923 0.03076 1.75748 -0.37751 -2.00598 -0.35104 -2.48603 2.16868 -0.71864 1.29499 -2.93824 -0.92461 1.33839 -2.93117 0.66649 2.50103 -3.08451 -1.24997 -1.39464 0.43990 1.36927 -0.50418 -0.60746 -2.48092 -0.98367 0.97014 -2.91877 -0.96496 -0.59916 1.23334 -2.43062 -0.59812 -1.81438 0.00878 -0.06141 1.76175 1.34865 -0.46768 -0.51695 -2.33327 1.31401 -0.52257 -0.46387 -2.30045 2.39384 0.54691 0.73494 -1.11200 0.88300 2.59412 -0.98752 0.72361 0.00006 0.00002 0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00005 -0.00004 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00006 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00004 0.00002 -0.00007 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00006 -0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00001 0.00000 -0.00009 -0.00001 0.00017 0.00000 0.00000 0.00001 -0.00012 0.00004 0.00001 0.00000 -0.00004 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00002 -0.00009 0.00006 0.00007 0.00002 -0.00001 0.00020 -0.00014 -0.00006 0.00003 0.00007 -0.00003 0.00012 -0.00013 0.00001 0.00015 0.00000 -0.00006 -0.00001 0.00004 -0.00045 0.00001 -0.00009 -0.00007 -0.00000 -0.00031 0.00007 0.00002 -0.00013 -0.00020 -0.00005 0.00001 0.00004 0.00011 -0.00000 -0.00005 -0.00003 0.00014 0.00024 0.00001 -0.00015 0.00004 0.00005 0.00018 -0.00007 0.00005 -0.00009 0.00008 0.00003 0.00020 0.00016 0.00003 0.00020 0.00016 0.00002 0.00018 0.00014 -0.00013 -0.00002 -0.00004 0.00007 -0.00012 -0.00001 -0.00002 -0.00010 0.00011 0.00002 0.00002 -0.00006 0.00017 0.00018 -0.00002 -0.00001 0.00058 0.00049 0.00048 0.00039 -0.00020 -0.00018 -0.00004 -0.00002 -0.00028 -0.00029 -0.00037 -0.00038 0.00005 0.00010 -0.00005 0.00000 0.00002 0.00005 -0.00009 -0.00006 0.00021 0.00020 0.00032 0.00030 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-0.00012 -0.00001 -0.00002 -0.00010 0.00011 0.00002 0.00002 -0.00006 0.00017 0.00018 -0.00002 -0.00001 0.00058 0.00049 0.00048 0.00039 -0.00020 -0.00018 -0.00004 -0.00002 -0.00028 -0.00029 -0.00037 -0.00038 0.00005 0.00010 -0.00005 0.00000 0.00002 0.00005 -0.00009 -0.00006 0.00021 0.00020 0.00032 0.00030 -0.00046 -0.00043 -0.00045 -0.00042 2.68840 2.74169 2.66206 2.72119 1.82184 3.52759 3.46061 1.84901 3.51775 1.85295 3.50437 1.82340 1.86104 1.84673 3.26815 3.36204 1.85553 1.85393 3.43570 3.46016 1.83262 1.85489 3.45900 1.86972 3.40524 1.83713 1.82506 1.85159 1.82447 1.85594 1.83383 1.84341 1.91340 1.92063 1.87899 1.94143 1.96182 1.95246 2.12164 2.11205 1.80061 2.04278 1.34125 1.82125 1.87922 1.87509 1.80279 1.69179 1.84060 1.74431 1.78372 1.85180 1.63101 1.80801 1.77899 1.83831 1.93146 1.63453 1.64668 1.88200 1.82250 1.61227 1.83799 1.81894 1.87320 1.65038 1.82356 2.92140 2.88183 3.07416 3.08795 3.19435 3.10043 2.99272 3.03233 3.04650 3.04640 3.12932 3.14120 3.15950 3.13899 3.18986 3.30777 3.18452 3.12408 3.26696 3.19071 -2.48893 1.65943 0.03092 1.75752 -0.37731 -2.00582 -0.35103 -2.48585 2.16882 -0.71877 1.29497 -2.93828 -0.92454 1.33826 -2.93118 0.66647 2.50092 -3.08440 -1.24994 -1.39462 0.43984 1.36944 -0.50400 -0.60749 -2.48093 -0.98309 0.97063 -2.91829 -0.96457 -0.59936 1.23316 -2.43066 -0.59814 -1.81466 0.00849 -0.06178 1.76137 1.34870 -0.46758 -0.51700 -2.33327 1.31402 -0.52252 -0.46396 -2.30051 2.39405 0.54710 0.73525 -1.11170 0.88254 2.59369 -0.98797 0.72319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000021 0.001524 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.903049e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 26 18 22 16 25 20 11 14 21 12 13 15 18 16 17 19 28 21 29 23 24 26 27 29 30 1.4226 1.4508 1.4087 1.44 0.9641 1.8668 1.8313 0.9785 1.8616 0.9805 1.8543 0.9649 0.9848 0.9772 1.7295 1.7791 0.9819 0.9811 1.8181 1.831 0.9698 0.9816 1.8304 0.9894 1.802 0.9722 0.9658 0.9798 0.9655 0.9821 0.9704 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 14 11 11 14 11 11 13 8 8 15 7 7 13 9 9 21 7 7 23 8 8 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 26 14 26 26 14 21 21 13 15 15 15 17 17 13 19 19 21 29 29 23 24 24 26 27 27 29 30 30 105.6194 109.6297 110.0452 107.6581 111.2349 112.4036 111.8665 121.5642 121.0126 103.1726 117.0389 76.8439 104.3488 107.6719 107.4235 103.3004 96.9355 105.4567 99.9375 102.2012 106.0935 93.4574 103.5907 101.9202 105.3272 110.6676 93.6524 94.3456 107.8561 104.4214 92.3813 105.3134 104.2178 107.3442 94.5553 104.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 16 10 12 5 12 18 10 5 20 18 16 10 12 5 12 18 10 5 7 8 11 13 14 15 19 21 26 29 7 8 11 13 14 15 19 21 26 22 25 12 18 10 16 28 20 25 28 22 25 12 18 10 16 28 20 25 5 1 1 1 7 1 1 3 10 1 5 1 1 1 7 1 1 3 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.3913 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 165.1282 176.1391 176.9261 183.0206 177.6353 171.4703 173.7426 174.5532 174.5375 179.283 179.9768 181.0347 179.8484 182.7625 189.5111 182.4637 178.9934 187.1877 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 4 4 4 1 1 6 6 26 26 1 1 6 6 14 14 14 14 21 21 11 11 14 14 11 11 13 13 11 11 15 15 15 15 17 17 13 13 19 19 7 7 13 13 9 9 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 25 25 25 25 25 25 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 25 25 25 25 22 22 22 22 28 28 28 28 28 28 28 6 14 26 6 14 26 6 14 26 11 21 11 21 11 21 8 27 8 27 8 27 13 15 13 15 9 29 9 29 8 17 8 17 7 19 7 19 26 27 26 27 23 24 23 24 29 30 29 30 19 30 19 -142.6071 95.0668 1.7624 100.6964 -21.6296 -114.934 -20.1132 -142.4392 124.2564 -41.1751 74.1973 -168.3489 -52.9765 76.6839 -167.9437 38.1869 143.2982 -176.7292 -71.6179 -79.9069 25.2044 78.4535 -28.8875 -34.805 -142.146 -56.3603 55.5848 -167.2334 -55.2883 -34.3296 70.6651 -139.2645 -34.2698 -103.9561 0.5028 -3.5183 100.9407 77.2717 -26.7963 -29.6188 -133.6867 75.287 -29.9411 -26.5777 -131.8058 137.157 31.3354 42.1087 -63.7129 50.592 148.6324 -56.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0320455059 PCM SMD-Coulomb. 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0.970421 1.543670 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4897,-.2741,-1.3309;-2.2778,-.9416,-.3525;-.1937,-.9255,-1.2993;-2.0431,-.4855,-2.609;-1.3787,1.1242,-1.0052;-1.3995,1.6791,-1.7933;1.8253,-2.2594,.95;-1.8802,.5109,2.1874;3.7515,2.3916,-.6323;.8013,2.1887,.4758;.9708,1.5311,1.189;1.1803,.2787,2.435;1.7049,-.4122,1.975;.0807,1.7928,-.0524;.2555,-.0489,2.4304;-1.5418,-.3923,2.3637;-1.6989,-.8389,1.5173;2.6125,-1.6869,1.0495;2.7064,-1.2683,.1666;2.9674,2.2001,-1.1611;2.2077,2.2479,-.5291;.1614,-3.014,.5926;-.0793,-2.349,-.0744;-.4172,-2.8235,1.342;-2.4584,2.0856,1.397;-2.1473,1.8035,.5118;-1.8204,2.757,1.6698;2.605,-.5349,-1.5074;2.7915,.4252,-1.4182;1.6374,-.5905,-1.5574; 0.4751888 0.3757188 0.3714567 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 397 395 397 397 397 MxSgAt= 30 MxSgA2= 30. 1 -3.29568464e-01 1.08183844e+00 -6.24532542e-01 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002537232 0.001423083 -0.007096722 -0.004732226 0.009472219 0.003982332 0.009339531 0.000806479 0.006048379 -0.004826892 -0.009923252 0.001155181 0.000802349 0.003064867 -0.003997756 -0.000012152 -0.001598382 0.000412259 -0.002090252 -0.000003006 0.002130350 -0.001126768 -0.000729116 -0.002472196 0.002641993 0.001280938 -0.000543524 0.001304129 0.000365257 -0.002809251 0.000091052 0.000637598 0.000410656 0.001664962 0.002039080 -0.002015618 0.001177700 -0.000261405 0.001582140 -0.004808620 -0.002225579 0.001474135 -0.002155081 0.001107630 0.000428392 0.001579135 0.003615862 0.000157134 -0.001355134 -0.004665607 0.003476045 0.002153339 0.002475798 -0.000228303 0.001138265 -0.002168348 -0.000331627 0.001559327 -0.002247745 -0.000293608 -0.001861236 0.000920565 -0.000651712 0.002355877 0.001172134 0.002719356 -0.001342014 -0.005213348 -0.003907449 -0.002547193 0.003134420 -0.001143029 -0.002618570 0.002350602 -0.000051837 0.001261040 -0.004431338 0.002939851 0.002600872 0.000948457 -0.002396165 0.002578433 0.000190195 0.002662048 0.000695477 -0.000338926 -0.001773817 -0.006004574 -0.001199131 0.000134355 0.009923252 0.003014406 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59344951389 -1012.59345080575 -0.000001291859 -1012.59345080812 -0.000000002372 -1012.59345081979 -0.000000011671 -1012.59345082006 -0.000000000268 -1012.59345082010 -0.000000000039 -1012.59345082 6 1.009320870026e+03 -4.545861854063e+03 1.459268486281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT69088.200S Tue Aug 1 20:16:50 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.170126 -0.567589 -0.539512 -0.455475 -0.913237 0.345635 0.376553 0.397481 0.310804 -0.820010 0.426258 -0.851007 0.427461 0.400245 0.405990 -0.713208 0.309274 -0.798940 0.394866 -0.760895 0.433745 -0.619034 0.320035 0.307276 -0.694883 0.400285 0.307698 -0.748152 0.428609 0.319600 -1.00000 -24.64613 -24.64209 -24.63895 -19.12842 -19.12291 -19.11938 -19.11848 -19.11769 -19.11428 -19.11027 -19.10976 -19.10846 -6.85386 -1.19663 -1.15271 -1.15239 -1.01981 -1.01807 -1.01388 -1.00818 -1.00457 -1.00261 -0.99763 -0.98993 -0.98435 -0.57661 -0.53924 -0.53466 -0.53165 -0.52745 -0.52552 -0.52016 -0.51965 -0.51762 -0.51357 -0.49597 -0.49317 -0.43703 -0.42611 -0.42130 -0.41915 -0.41452 -0.40740 -0.39947 -0.39554 -0.39250 -0.39146 -0.38684 -0.37914 -0.37782 -0.36901 -0.35243 -0.32539 -0.32301 -0.32073 -0.31998 -0.31760 -0.31546 -0.31155 -0.31053 -0.30798 -0.00422 0.02256 0.02838 0.02933 0.06031 0.07057 0.07473 0.08268 0.09211 0.10142 0.12215 0.12364 0.12866 0.13253 0.13448 0.13769 0.14252 0.15599 0.16075 0.16737 0.17346 0.17625 0.18347 0.18580 0.19125 0.19619 0.19867 0.20523 0.21158 0.21552 0.21979 0.22455 0.22603 0.23704 0.24297 0.24784 0.25311 0.25425 0.25978 0.26289 0.26889 0.27097 0.27784 0.28083 0.28147 0.28536 0.29229 0.29485 0.29553 0.30176 0.30855 0.31124 0.32371 0.32875 0.33434 0.34549 0.35121 0.35608 0.36560 0.38351 0.39986 0.40608 0.41554 0.43112 0.45293 0.47441 0.48013 0.49515 0.50267 0.50657 0.51341 0.52466 0.52900 0.53885 0.54403 0.55025 0.55529 0.56994 0.57833 0.58827 0.59727 0.60419 0.61470 0.62631 0.63470 0.64375 0.65117 0.66525 0.67803 0.68194 0.69586 0.71212 0.73389 0.81633 0.94411 0.94854 0.96587 0.97830 0.98123 0.99492 0.99719 1.00484 1.00922 1.01339 1.02361 1.03664 1.03969 1.05210 1.05967 1.07227 1.08077 1.09023 1.09272 1.09700 1.09968 1.10751 1.10942 1.11909 1.14117 1.14820 1.17275 1.17969 1.20704 1.22992 1.24868 1.26625 1.26948 1.28206 1.28976 1.29059 1.30996 1.32691 1.33553 1.34364 1.34949 1.35845 1.36737 1.37728 1.38422 1.39213 1.39864 1.40947 1.41444 1.42193 1.43237 1.44172 1.44742 1.45765 1.45934 1.46629 1.48323 1.48680 1.49815 1.50308 1.50993 1.53014 1.53316 1.54661 1.56926 1.58137 1.59548 1.60440 1.60586 1.65023 1.66503 1.67342 1.69558 1.69647 1.70767 1.72431 1.74522 1.75233 1.77359 1.78289 1.80969 1.81664 1.84888 1.87892 1.99648 2.02299 2.03498 2.05596 2.07576 2.10246 2.10696 2.15150 2.19456 2.21310 2.24417 2.27983 2.29735 2.31232 2.33061 2.35411 2.35789 2.37348 2.39479 2.41384 2.43417 2.47407 2.50438 2.59349 2.60702 2.62800 2.66979 2.70726 2.71297 2.72630 2.73355 2.74307 2.74753 2.75973 2.77344 2.77547 2.79704 2.80926 2.84418 2.85721 3.06207 3.07580 3.08049 3.09145 3.09476 3.11197 3.11914 3.13304 3.13788 3.14000 3.14668 3.15197 3.15408 3.16816 3.17059 3.17275 3.17803 3.18756 3.22937 3.31468 3.32173 3.33150 3.34086 3.34337 3.35430 3.36483 3.36981 3.54012 3.69680 3.70744 3.71258 3.71992 3.73701 3.74080 3.76341 3.78076 3.78768 3.80683 3.81910 3.82595 3.85038 3.85743 3.87475 3.89681 3.90605 3.90951 3.91560 3.93848 3.94583 3.95131 3.95470 3.96022 3.96353 3.98567 4.09959 4.22072 4.22614 4.35902 4.65673 4.67073 5.01107 5.02025 5.03336 5.03849 5.05032 5.05459 5.07036 5.08392 5.09509 5.34139 5.36474 5.37685 5.39156 5.40743 5.42504 5.46225 5.47591 5.51626 5.58668 5.64327 5.66739 5.68318 5.68584 5.71908 5.74245 5.77341 5.80002 6.34023 6.35282 6.37998 6.41690 6.43425 6.47004 6.55310 6.63695 6.67308 14.56822 49.87700 49.89363 49.90122 49.93353 49.93710 49.93936 49.95208 49.95870 49.98169 66.83602 66.84734 66.86552 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.145617 -0.549547 -0.528828 -0.440506 -0.899887 0.356305 0.377387 0.393700 0.317123 -0.816612 0.418673 -0.826087 0.406175 0.409379 0.398112 -0.712894 0.302020 -0.783890 0.389595 -0.752734 0.415279 -0.661298 0.334887 0.316018 -0.704595 0.402971 0.307522 -0.743090 0.412587 0.316621 -1.00000 -4.20779557e-01 1.75793323e+00 -9.19037635e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0695 4.4682 -0.2336 4.6004 -120.4183 -99.8431 -115.5333 6.8160 0.3128 -4.5846 -8.4867 12.0885 -3.6017 6.8160 0.3128 -4.5846 26.3840 29.8376 -26.4442 -27.5256 36.8288 -1.0402 -16.5242 9.3066 5.6299 26.8328 -2083.7000 -1492.0077 -1492.4663 250.8150 61.9064 30.8273 29.4523 -7.3031 -14.2409 -601.6801 -723.2064 -412.4419 3.7336 21.9670 -37.4615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5934508 5.458E-9 1.73E-5 -4.7792909,-2.0921634,6.8714544,-0.7398234,-6.8078679,4.1374685 C01 [X(B1F3H17O9)] -0.1931101 -0.2316836 -1.7846182 0.000035692 -0.000001268 -0.000010614 -0.000039253 0.000030176 0.000027318 0.000026150 -0.000005212 0.000000174 -0.000013925 -0.000015175 -0.000003450 -0.000006953 0.000006342 0.000016272 0.000030277 -0.000001450 -0.000014991 0.000005400 0.000006767 -0.000002997 0.000013219 0.000002813 0.000015475 0.000016995 0.000010036 -0.000003092 0.000022843 0.000013400 0.000016938 0.000002776 0.000015174 -0.000020304 -0.000009485 0.000024997 0.000008270 0.000014734 -0.000004528 0.000017045 -0.000004439 -0.000029561 -0.000009615 -0.000020720 -0.000008846 0.000002201 0.000017288 0.000007901 -0.000013105 -0.000006590 -0.000046104 -0.000049059 -0.000034640 -0.000017699 -0.000008769 -0.000010934 0.000020580 0.000011840 -0.000006002 0.000012763 0.000037965 -0.000002333 0.000001117 -0.000018566 0.000009720 -0.000007232 0.000036475 -0.000009441 -0.000013921 -0.000010912 -0.000010952 0.000017443 -0.000015320 -0.000025607 -0.000004919 -0.000001799 0.000000338 -0.000017643 -0.000022223 0.000016049 0.000002104 -0.000003037 -0.000005039 0.000008681 0.000020403 0.000002354 0.000002036 -0.000005193 -0.000007523 -0.000008771 0.000002670 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.456,-1.2604,.1832;-2.3251,-.2435,.6673;-.2536,-1.1629,.9892;-2.0287,-2.5252,.4212;-1.1686,-1.0416,-1.2108;-1.1165,-1.8702,-1.701;1.5733,1.2068,2.3897;-1.752,2.1822,-.9159;4.0804,-.7038,-1.8423;1.1257,.3801,-2.102;1.2083,1.1437,-1.4856;1.2533,2.4847,-.3173;1.6868,2.0855,.4682;.3618,-.125,-1.7608;.2944,2.4937,-.1103;-1.5319,2.4314,.0065;-1.7425,1.6199,.4939;2.4269,1.2718,1.9158;2.5755,.3607,1.5823;3.2796,-1.2259,-1.7113;2.5306,-.6089,-1.904;-.1722,.8879,2.9526;-.3246,.1689,2.3163;-.7237,1.6133,2.6326;-2.1228,1.2663,-2.4851;-1.848,.4092,-2.0979;-1.4052,1.4946,-3.0892;2.5725,-1.3658,.9742;2.8796,-1.3482,.0415;1.6059,-1.4233,.9103; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF83 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.456,-1.2604,.1832;-2.3251,-.2435,.6673;-.2536,-1.1629,.9892;-2.0287,-2.5252,.4212;-1.1686,-1.0416,-1.2108;-1.1165,-1.8702,-1.701;1.5733,1.2068,2.3897;-1.752,2.1822,-.9159;4.0804,-.7038,-1.8423;1.1257,.3801,-2.102;1.2083,1.1437,-1.4856;1.2533,2.4847,-.3173;1.6868,2.0855,.4682;.3618,-.125,-1.7608;.2944,2.4937,-.1103;-1.5319,2.4314,.0065;-1.7425,1.6199,.4939;2.4269,1.2718,1.9158;2.5755,.3607,1.5823;3.2796,-1.2259,-1.7113;2.5306,-.6089,-1.904;-.1722,.8879,2.9526;-.3246,.1689,2.3163;-.7237,1.6133,2.6326;-2.1228,1.2663,-2.4851;-1.848,.4092,-2.0979;-1.4052,1.4946,-3.0892;2.5725,-1.3658,.9742;2.8796,-1.3482,.0415;1.6059,-1.4233,.9103; Optimization acidity/ CONF83 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF83/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 10 10 10 11 12 12 13 15 16 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 26 18 22 16 25 20 11 14 21 12 13 15 18 16 17 19 28 21 29 23 24 26 27 29 30 1.4226 1.4508 1.4087 1.44 0.9641 1.8668 1.8313 0.9785 1.8616 0.9805 1.8543 0.9649 0.9848 0.9772 1.7295 1.7791 0.9819 0.9811 1.8181 1.831 0.9698 0.9816 1.8304 0.9894 1.802 0.9722 0.9658 0.9798 0.9655 0.9821 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 14 11 11 14 11 11 13 8 8 15 7 7 13 9 9 21 7 7 23 8 8 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 26 14 26 26 14 21 21 13 15 15 15 17 17 13 19 19 21 29 29 23 24 24 26 27 27 29 30 30 105.6194 109.6297 110.0452 107.6581 111.2349 112.4036 111.8665 121.5642 121.0126 103.1726 117.0389 76.8439 104.3488 107.6719 107.4235 103.3004 96.9355 105.4567 99.9375 102.2012 106.0935 93.4574 103.5907 101.9202 105.3272 110.6676 93.6524 94.3456 107.8561 104.4214 92.3813 105.3134 104.2178 107.3442 94.5553 104.4809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 18 16 10 12 5 12 18 10 5 20 18 16 10 12 5 12 18 10 5 20 7 8 11 13 14 15 19 21 26 29 7 8 11 13 14 15 19 21 26 29 22 25 12 18 10 16 28 20 25 28 22 25 12 18 10 16 28 20 25 28 5 1 1 1 7 1 1 3 10 1 5 1 1 1 7 1 1 3 10 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.3913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.1282 176.1391 176.9261 183.0206 177.6353 171.4703 173.7426 174.5532 174.5375 179.283 179.9768 181.0347 179.8484 182.7625 189.5111 182.4637 178.9934 187.1877 182.8095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 26 26 1 1 6 6 14 14 14 14 21 21 11 11 14 14 11 11 13 13 11 11 15 15 15 15 17 17 13 13 19 19 7 7 13 13 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 25 25 25 25 25 25 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 25 25 25 25 22 22 22 22 28 28 28 28 28 28 28 28 6 14 26 6 14 26 6 14 26 11 21 11 21 11 21 8 27 8 27 8 27 13 15 13 15 9 29 9 29 8 17 8 17 7 19 7 19 26 27 26 27 23 24 23 24 29 30 29 30 19 30 19 30 -142.6071 95.0668 1.7624 100.6964 -21.6296 -114.934 -20.1132 -142.4392 124.2564 -41.1751 74.1973 -168.3489 -52.9765 76.6839 -167.9437 38.1869 143.2982 -176.7292 -71.6179 -79.9069 25.2044 78.4535 -28.8875 -34.805 -142.146 -56.3603 55.5848 -167.2334 -55.2883 -34.3296 70.6651 -139.2645 -34.2698 -103.9561 0.5028 -3.5183 100.9407 77.2717 -26.7963 -29.6188 -133.6867 75.287 -29.9411 -26.5777 -131.8058 137.157 31.3354 42.1087 -63.7129 50.592 148.6324 -56.5806 41.4597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00144 0.00042 0.00054 0.00078 0.00100 0.00218 0.00271 0.00292 0.00323 0.00367 0.00438 0.00447 0.00554 0.00600 0.00644 0.00740 0.00796 0.00832 0.00860 0.00904 0.00963 0.00988 0.01005 0.01090 0.01123 0.01192 0.01232 0.01296 0.01338 0.01370 0.01395 0.01495 0.01569 0.01611 0.01700 0.01741 0.01828 0.01859 0.01955 0.02075 0.02221 0.02415 0.02594 0.03329 0.03711 0.04463 0.04963 0.05292 0.06068 0.06161 0.06520 0.06716 0.06955 0.07638 0.07723 0.08983 0.12912 0.15811 0.16495 0.19377 0.20971 0.23408 0.26531 0.36038 0.38298 0.39759 0.42645 0.43515 0.44360 0.45257 0.45975 0.46209 0.47074 0.47732 0.48203 0.48785 0.49867 0.50535 0.52616 0.52646 0.52705 0.52960 0.58126 0.91925 Angle between quadratic step and forces= 76.69 degrees. 1 2 3 0.01373817 0.00012485 0.00000001 0.00010086 0.00001465 0.00001465 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.68838 2.74169 2.66206 2.72118 1.82184 3.52766 3.46063 1.84901 3.51783 1.85296 3.50420 1.82340 1.86104 1.84672 3.26827 3.36200 1.85552 1.85393 3.43574 3.46016 1.83261 1.85489 3.45903 1.86971 3.40531 1.83713 1.82506 1.85159 1.82447 1.85593 1.83383 1.84341 1.91340 1.92065 1.87899 1.94142 1.96181 1.95244 2.12170 2.11207 1.80070 2.04271 1.34118 1.82123 1.87923 1.87489 1.80293 1.69184 1.84057 1.74424 1.78375 1.85168 1.63114 1.80800 1.77884 1.83831 1.93151 1.63454 1.64664 1.88244 1.82250 1.61236 1.83807 1.81894 1.87351 1.65030 1.82354 2.92153 2.88203 3.07421 3.08794 3.19431 3.10032 2.99272 3.03238 3.04653 3.04625 3.12908 3.14119 3.15965 3.13895 3.18981 3.30759 3.18459 3.12402 3.26704 3.19063 -2.48896 1.65923 0.03076 1.75748 -0.37751 -2.00598 -0.35104 -2.48603 2.16868 -0.71864 1.29499 -2.93824 -0.92461 1.33839 -2.93117 0.66649 2.50103 -3.08451 -1.24997 -1.39464 0.43990 1.36927 -0.50418 -0.60746 -2.48092 -0.98367 0.97014 -2.91877 -0.96496 -0.59916 1.23334 -2.43062 -0.59812 -1.81438 0.00878 -0.06141 1.76175 1.34865 -0.46768 -0.51695 -2.33327 1.31401 -0.52257 -0.46387 -2.30045 2.39384 0.54691 0.73494 -1.11200 0.88300 2.59412 -0.98752 0.72361 0.00006 0.00002 0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00005 -0.00004 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00006 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00004 0.00002 -0.00007 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00006 -0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00076 -0.00007 -0.00015 -0.00020 0.00007 0.00183 0.00395 0.00004 -0.00287 -0.00045 0.00802 0.00003 -0.00017 -0.00001 -0.00017 0.00176 -0.00003 0.00008 0.00106 -0.00048 0.00047 -0.00002 -0.00094 -0.00002 -0.00057 -0.00001 0.00018 -0.00017 0.00003 0.00000 0.00009 -0.00001 -0.00029 -0.00060 -0.00001 0.00086 0.00005 -0.00055 0.00790 0.00475 -0.00665 -0.00392 -0.00267 -0.00006 0.00124 -0.00354 -0.00448 -0.00827 0.00080 0.00543 -0.00118 0.00633 -0.00481 0.00018 0.00270 0.00018 -0.00113 -0.00039 -0.00045 -0.01671 0.00009 -0.00700 -0.00400 -0.00033 -0.00291 0.00210 0.00099 -0.00075 -0.00857 -0.00466 0.00098 0.00456 0.00149 0.00182 -0.00300 -0.00373 0.00385 0.01062 -0.00587 -0.00003 0.00012 -0.00434 0.00633 -0.00082 -0.00147 0.00163 0.00232 -0.01152 -0.00810 -0.01267 -0.01165 -0.00824 -0.01281 -0.01229 -0.00888 -0.01345 0.00855 0.00930 0.01063 0.01139 0.01349 0.01425 0.01400 0.00785 0.01613 0.00998 0.00691 0.00075 -0.00429 -0.00159 0.00034 0.00304 0.00932 0.00768 0.01082 0.00918 -0.00485 -0.00330 0.00335 0.00490 -0.00756 -0.00807 -0.01732 -0.01783 0.00564 0.00895 -0.00040 0.00291 0.01582 0.01736 0.01434 0.01588 -0.00032 -0.00198 0.00391 0.00226 -0.00103 0.00131 -0.00096 0.00138 0.00076 -0.00007 -0.00015 -0.00020 0.00007 0.00182 0.00397 0.00004 -0.00287 -0.00047 0.00801 0.00003 -0.00017 -0.00002 -0.00017 0.00176 -0.00003 0.00008 0.00106 -0.00048 0.00047 -0.00002 -0.00094 -0.00002 -0.00057 -0.00001 0.00018 -0.00015 0.00003 0.00000 0.00009 -0.00001 -0.00029 -0.00060 -0.00001 0.00086 0.00005 -0.00053 0.00787 0.00474 -0.00665 -0.00394 -0.00268 -0.00007 0.00124 -0.00352 -0.00446 -0.00827 0.00076 0.00538 -0.00121 0.00638 -0.00481 0.00019 0.00271 0.00018 -0.00112 -0.00038 -0.00046 -0.01671 0.00006 -0.00698 -0.00404 -0.00033 -0.00291 0.00210 0.00100 -0.00076 -0.00860 -0.00467 0.00097 0.00453 0.00150 0.00181 -0.00299 -0.00368 0.00386 0.01061 -0.00583 -0.00004 0.00011 -0.00432 0.00634 -0.00082 -0.00146 0.00161 0.00232 -0.01152 -0.00809 -0.01268 -0.01166 -0.00823 -0.01282 -0.01229 -0.00887 -0.01346 0.00855 0.00929 0.01066 0.01140 0.01350 0.01424 0.01401 0.00786 0.01612 0.00997 0.00693 0.00078 -0.00427 -0.00160 0.00036 0.00303 0.00932 0.00768 0.01082 0.00918 -0.00484 -0.00329 0.00337 0.00493 -0.00756 -0.00807 -0.01732 -0.01783 0.00566 0.00895 -0.00036 0.00292 0.01582 0.01733 0.01437 0.01588 -0.00032 -0.00198 0.00391 0.00226 -0.00102 0.00131 -0.00095 0.00138 2.68914 2.74162 2.66191 2.72098 1.82191 3.52948 3.46460 1.84905 3.51497 1.85249 3.51221 1.82343 1.86087 1.84671 3.26810 3.36376 1.85549 1.85400 3.43680 3.45968 1.83309 1.85487 3.45809 1.86969 3.40474 1.83712 1.82524 1.85144 1.82450 1.85594 1.83392 1.84340 1.91311 1.92005 1.87898 1.94228 1.96186 1.95191 2.12957 2.11681 1.79405 2.03878 1.33850 1.82116 1.88047 1.87137 1.79848 1.68357 1.84133 1.74962 1.78254 1.85806 1.62633 1.80819 1.78155 1.83849 1.93039 1.63417 1.64618 1.86573 1.82256 1.60537 1.83403 1.81862 1.87060 1.65240 1.82453 2.92077 2.87343 3.06954 3.08891 3.19885 3.10182 2.99453 3.02939 3.04285 3.05011 3.13969 3.13536 3.15961 3.13906 3.18549 3.31393 3.18377 3.12256 3.26865 3.19295 -2.50048 1.65114 0.01808 1.74583 -0.38574 -2.01880 -0.36333 -2.49490 2.15523 -0.71009 1.30428 -2.92758 -0.91321 1.35189 -2.91693 0.68049 2.50888 -3.06839 -1.24000 -1.38771 0.44068 1.36501 -0.50578 -0.60710 -2.47788 -0.97435 0.97782 -2.90795 -0.95578 -0.60400 1.23005 -2.42725 -0.59320 -1.82193 0.00070 -0.07872 1.74392 1.35431 -0.45874 -0.51730 -2.33035 1.32983 -0.50524 -0.44950 -2.28457 2.39352 0.54493 0.73885 -1.10974 0.88197 2.59543 -0.98847 0.72499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000021 0.046848 0.013733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.444408e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1064.7011841204 30 30 30 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) -0.0327045159 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422630 0.000000 1.450838 2.289161 0.000000 1.408703 2.314046 2.308526 0.000000 1.439987 2.345587 2.385765 2.367331 0.000000 2.009254 3.116970 2.912374 2.401035 0.964075 0.000000 4.486917 4.502013 3.303705 5.547702 5.053397 5.782405 0.000000 3.625852 2.952740 4.130904 4.901433 3.289423 4.176307 4.789206 0.000000 5.921468 6.894962 5.197302 6.764743 5.297583 5.328018 5.276869 6.572941 0.000000 3.818123 4.468284 3.720077 4.975674 2.842366 3.201819 4.589025 3.596538 3.157953 0.000000 3.957617 4.363952 3.685421 5.251171 3.240472 3.812385 3.892950 3.188458 3.433558 0.984821 0.000000 4.649342 4.606254 4.157262 6.034569 4.370223 5.147350 3.010525 3.079272 4.525943 2.762378 1.779094 0.000000 4.599295 4.643231 3.819576 5.921651 4.555341 5.311399 2.116006 3.708155 4.341384 3.135124 2.221052 0.981900 0.000000 2.893535 3.623425 3.003125 4.029484 1.866756 2.287896 4.524183 3.241142 3.764238 0.977243 1.549804 3.112721 3.407397 0.000000 4.152520 3.867675 3.857517 5.555998 3.981231 4.854314 3.089026 2.221226 5.249529 3.020797 2.132876 0.981055 1.562067 3.096202 0.000000 3.696809 2.867222 3.939403 4.998714 3.698097 4.646675 4.101417 0.980543 6.689144 3.964333 3.375334 2.804440 3.269938 3.639309 1.831038 0.000000 2.911173 1.960050 3.194750 4.155661 3.212392 4.170166 3.841817 1.517850 6.690569 4.062308 3.585035 3.221941 3.460876 3.543554 2.297310 0.969776 0.000000 4.948784 5.141643 3.737819 6.041751 5.296650 5.958865 0.978453 5.129372 4.556322 4.316341 3.615330 2.799096 1.818116 4.442173 3.185238 4.545512 4.418908 0.000000 4.564880 5.021801 3.267546 5.556491 4.877040 5.420966 1.540196 5.318474 3.889131 3.959318 3.448779 3.141324 2.237461 4.038874 3.552225 4.862246 4.627692 0.981565 0.000000 5.100625 6.167361 4.447567 5.866338 4.480049 4.443060 5.064396 6.129041 0.964901 2.715065 3.155405 4.451741 4.272366 3.119007 5.030993 6.283114 6.179327 4.485736 3.723028 0.000000 4.546827 5.506641 4.053350 5.464977 3.788347 3.864342 4.759094 5.206428 1.553921 1.729492 2.234974 3.703951 3.687683 2.226726 4.224238 5.421893 5.383046 4.258932 3.618863 0.989410 0.000000 3.732697 3.337368 2.840300 4.637209 4.695709 5.491300 1.861557 4.374534 6.603709 5.243212 4.654963 3.908202 3.326071 4.850512 3.489693 3.593152 3.007816 2.824455 3.115386 6.175417 5.756057 0.000000 2.805873 2.625130 1.881440 3.708537 3.823301 4.574163 2.164431 4.066635 6.120396 4.654973 4.213538 3.845538 3.336870 4.144878 3.417039 3.451265 2.727036 2.991227 2.997703 5.581913 5.154404 0.972167 0.000000 3.846298 3.142419 3.260211 4.870351 4.692368 5.573934 2.345350 3.738096 6.962261 5.230447 4.573054 3.656511 3.273930 4.847920 3.055414 2.866894 2.368990 3.249109 3.681998 6.554232 6.009132 0.965778 1.531503 0.000000 3.734756 3.501083 4.633136 4.778198 2.803765 3.385994 6.117912 1.854345 6.540209 3.388923 3.480012 4.193132 4.889391 2.938316 3.604052 2.813321 3.023938 6.329900 6.279963 5.999710 5.050580 5.789367 5.243149 5.316866 0.000000 2.853857 2.880924 3.813660 3.871637 1.831286 2.426566 5.699140 2.132985 6.037368 2.973799 3.202393 4.134778 4.678619 2.298309 3.589650 2.935599 2.862604 5.926908 5.754416 5.395893 4.499575 5.342761 4.675797 5.009165 0.979817 0.000000 4.277976 4.240092 5.002235 5.373168 3.164970 3.651313 6.242867 2.305723 6.039803 2.936310 3.086292 3.966340 4.750239 2.740443 3.572251 3.236871 3.601191 6.307517 6.241373 5.589934 4.617331 6.196159 5.669598 5.763545 0.965467 1.535204 0.000000 4.106749 5.033946 2.833420 4.777086 4.344470 4.584657 3.101659 5.904385 3.262577 3.821542 3.769471 4.270161 3.598921 3.729177 4.611061 5.674585 5.269210 2.804420 1.830439 2.780547 2.976323 4.065315 3.542590 4.742411 6.398467 5.668234 6.365135 0.000000 4.338834 5.357412 3.278707 5.061717 4.248530 4.390604 3.707930 5.901901 2.325008 3.264660 3.366745 4.179094 3.660009 3.329265 4.633279 5.809324 5.511723 3.253085 2.320969 1.802012 2.110293 4.773757 4.212336 5.335622 6.184173 5.478689 6.020190 0.982118 0.000000 3.151234 4.111459 1.879308 3.829260 3.513123 3.798609 3.017826 5.254526 3.770613 3.543545 3.533809 4.111421 3.537538 3.219950 4.255005 5.051864 4.543858 2.991449 2.138780 3.116596 3.072227 3.560131 2.870362 4.196973 5.715409 4.933211 5.794556 0.970421 1.543670 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4897,-.2741,-1.3309;-2.2778,-.9416,-.3525;-.1937,-.9255,-1.2993;-2.0431,-.4855,-2.609;-1.3787,1.1242,-1.0052;-1.3995,1.6791,-1.7933;1.8253,-2.2594,.95;-1.8802,.5109,2.1874;3.7515,2.3916,-.6323;.8013,2.1887,.4758;.9708,1.5311,1.189;1.1803,.2787,2.435;1.7049,-.4122,1.975;.0807,1.7928,-.0524;.2555,-.0489,2.4304;-1.5418,-.3923,2.3637;-1.6989,-.8389,1.5173;2.6125,-1.6869,1.0495;2.7064,-1.2683,.1666;2.9674,2.2001,-1.1611;2.2077,2.2479,-.5291;.1614,-3.014,.5926;-.0793,-2.349,-.0744;-.4172,-2.8235,1.342;-2.4584,2.0856,1.397;-2.1473,1.8035,.5118;-1.8204,2.757,1.6698;2.605,-.5349,-1.5074;2.7915,.4252,-1.4182;1.6374,-.5905,-1.5574; 0.4751888 0.3757188 0.3714567 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 395 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59345082006 -1012.59345082 1 1.009320872503e+03 -4.545861868450e+03 1.459268498191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.53D+01 9.44D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.37D+00 1.55D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.20D-02 2.38D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.39D-04 9.69D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.34D-07 4.26D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.67D-10 1.70D-06. 9 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.39D-13 5.83D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.71D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.42D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.679 0.304 118.635 -1.233 -1.568 118.179 111.837 1.245 110.180 -0.831 -1.218 111.179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9016S Tue Aug 1 20:35:39 2023 -24.64613 -24.64209 -24.63895 -19.12842 -19.12291 -19.11938 -19.11848 -19.11769 -19.11428 -19.11027 -19.10976 -19.10846 -6.85386 -1.19663 -1.15271 -1.15239 -1.01981 -1.01807 -1.01388 -1.00818 -1.00457 -1.00261 -0.99763 -0.98993 -0.98435 -0.57661 -0.53924 -0.53466 -0.53165 -0.52745 -0.52552 -0.52016 -0.51965 -0.51762 -0.51357 -0.49597 -0.49317 -0.43703 -0.42611 -0.42130 -0.41915 -0.41452 -0.40740 -0.39947 -0.39554 -0.39250 -0.39146 -0.38684 -0.37914 -0.37782 -0.36901 -0.35243 -0.32539 -0.32301 -0.32073 -0.31998 -0.31760 -0.31546 -0.31155 -0.31053 -0.30798 -0.00422 0.02256 0.02838 0.02933 0.06031 0.07057 0.07473 0.08268 0.09211 0.10142 0.12215 0.12364 0.12866 0.13253 0.13448 0.13769 0.14252 0.15599 0.16075 0.16737 0.17346 0.17625 0.18347 0.18580 0.19125 0.19619 0.19867 0.20523 0.21158 0.21552 0.21979 0.22455 0.22603 0.23704 0.24297 0.24784 0.25311 0.25425 0.25978 0.26289 0.26889 0.27097 0.27784 0.28083 0.28147 0.28536 0.29229 0.29485 0.29553 0.30176 0.30855 0.31124 0.32371 0.32875 0.33434 0.34549 0.35121 0.35608 0.36560 0.38351 0.39986 0.40608 0.41554 0.43112 0.45293 0.47441 0.48013 0.49515 0.50267 0.50657 0.51341 0.52466 0.52900 0.53885 0.54403 0.55025 0.55529 0.56994 0.57833 0.58827 0.59727 0.60419 0.61470 0.62631 0.63470 0.64375 0.65117 0.66525 0.67803 0.68194 0.69586 0.71212 0.73389 0.81633 0.94411 0.94854 0.96587 0.97830 0.98123 0.99492 0.99719 1.00484 1.00922 1.01339 1.02361 1.03664 1.03969 1.05210 1.05967 1.07227 1.08077 1.09023 1.09272 1.09700 1.09968 1.10751 1.10942 1.11909 1.14117 1.14820 1.17275 1.17969 1.20704 1.22992 1.24868 1.26625 1.26948 1.28206 1.28976 1.29059 1.30996 1.32691 1.33553 1.34364 1.34949 1.35845 1.36737 1.37728 1.38422 1.39213 1.39864 1.40947 1.41444 1.42193 1.43237 1.44172 1.44742 1.45765 1.45934 1.46629 1.48323 1.48680 1.49815 1.50308 1.50993 1.53014 1.53316 1.54661 1.56926 1.58137 1.59548 1.60440 1.60586 1.65023 1.66503 1.67342 1.69558 1.69647 1.70767 1.72431 1.74522 1.75233 1.77359 1.78289 1.80969 1.81664 1.84888 1.87892 1.99648 2.02299 2.03498 2.05596 2.07576 2.10246 2.10696 2.15150 2.19456 2.21310 2.24417 2.27983 2.29735 2.31232 2.33061 2.35411 2.35789 2.37348 2.39479 2.41384 2.43417 2.47407 2.50438 2.59349 2.60702 2.62800 2.66979 2.70726 2.71297 2.72630 2.73355 2.74307 2.74753 2.75973 2.77344 2.77547 2.79704 2.80926 2.84418 2.85721 3.06207 3.07580 3.08049 3.09145 3.09476 3.11197 3.11914 3.13304 3.13788 3.14000 3.14668 3.15197 3.15408 3.16816 3.17059 3.17275 3.17803 3.18756 3.22937 3.31468 3.32173 3.33150 3.34086 3.34337 3.35430 3.36483 3.36981 3.54012 3.69680 3.70744 3.71258 3.71992 3.73701 3.74080 3.76341 3.78076 3.78768 3.80683 3.81910 3.82595 3.85038 3.85743 3.87475 3.89681 3.90605 3.90951 3.91560 3.93848 3.94583 3.95131 3.95470 3.96022 3.96353 3.98567 4.09959 4.22072 4.22614 4.35902 4.65673 4.67073 5.01107 5.02025 5.03336 5.03849 5.05032 5.05459 5.07036 5.08392 5.09509 5.34139 5.36474 5.37685 5.39156 5.40743 5.42504 5.46225 5.47591 5.51626 5.58668 5.64327 5.66739 5.68318 5.68584 5.71908 5.74245 5.77341 5.80002 6.34023 6.35282 6.37998 6.41690 6.43425 6.47004 6.55310 6.63695 6.67308 14.56822 49.87700 49.89363 49.90122 49.93353 49.93710 49.93936 49.95208 49.95870 49.98169 66.83602 66.84734 66.86552 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.145617 -0.549547 -0.528828 -0.440506 -0.899887 0.356305 0.377387 0.393700 0.317123 -0.816612 0.418673 -0.826087 0.406175 0.409379 0.398112 -0.712894 0.302020 -0.783890 0.389595 -0.752734 0.415279 -0.661298 0.334887 0.316018 -0.704595 0.402971 0.307522 -0.743090 0.412587 0.316621 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.145617 -0.549547 -0.528828 -0.440506 -0.543582 0.011439 -0.021800 -0.017174 -0.016909 -0.020333 -0.010393 0.005898 -0.013882 -1.00000 -4.20779647e-01 1.75793318e+00 -9.19038352e-02 1.19679154e+02 3.03733631e-01 1.18635343e+02 -1.23329048e+00 -1.56834752e+00 1.18179052e+02 -35.8105 -12.4786 -7.1304 -0.0011 -0.0009 0.0005 17.2936 24.3954 32.3865 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.1018 21.2153 32.3128 39.2498 45.3662 51.6567 56.9358 68.7679 77.0175 77.6586 93.5429 124.8105 140.1689 141.9056 156.4810 168.4855 178.2679 186.5389 194.4107 207.1137 219.9591 221.7968 234.2298 241.2755 249.7071 261.9556 265.8735 279.7567 338.3596 347.1673 370.0560 383.8364 422.9316 442.8857 453.2410 487.6375 495.4642 496.0582 515.9240 524.1391 549.8651 568.7369 582.5188 615.3888 632.3896 650.0430 657.9527 677.2026 721.4422 734.0288 735.2449 745.1505 777.8897 801.2080 863.4040 885.8207 915.4213 1043.6088 1138.4829 1617.4107 1620.3122 1625.8221 1643.8674 1644.4276 1654.8407 1665.6727 1672.9721 3280.2231 3376.7502 3423.7431 3454.0396 3460.3006 3488.9867 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.456,-1.2604,.1832;-2.3251,-.2435,.6673;-.2536,-1.1629,.9892;-2.0287,-2.5252,.4212;-1.1686,-1.0416,-1.2108;-1.1165,-1.8702,-1.701;1.5733,1.2068,2.3897;-1.752,2.1822,-.9159;4.0804,-.7038,-1.8423;1.1257,.3801,-2.102;1.2083,1.1437,-1.4856;1.2533,2.4847,-.3173;1.6868,2.0855,.4682;.3618,-.125,-1.7608;.2944,2.4937,-.1103;-1.5319,2.4314,.0065;-1.7425,1.6199,.4939;2.4269,1.2718,1.9158;2.5755,.3607,1.5823;3.2796,-1.2259,-1.7113;2.5306,-.6089,-1.904;-.1722,.8879,2.9526;-.3246,.1689,2.3163;-.7237,1.6133,2.6326;-2.1228,1.2663,-2.4851;-1.848,.4092,-2.0979;-1.4052,1.4946,-3.0892;2.5725,-1.3658,.9742;2.8796,-1.3482,.0415;1.6059,-1.4233,.9103; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.456,-1.2604,.1832;-2.3251,-.2435,.6673;-.2536,-1.1629,.9892;-2.0287,-2.5252,.4212;-1.1686,-1.0416,-1.2108;-1.1165,-1.8702,-1.701;1.5733,1.2068,2.3897;-1.752,2.1822,-.9159;4.0804,-.7038,-1.8423;1.1257,.3801,-2.102;1.2083,1.1437,-1.4856;1.2533,2.4847,-.3173;1.6868,2.0855,.4682;.3618,-.125,-1.7608;.2944,2.4937,-.1103;-1.5319,2.4314,.0065;-1.7425,1.6199,.4939;2.4269,1.2718,1.9158;2.5755,.3607,1.5823;3.2796,-1.2259,-1.7113;2.5306,-.6089,-1.904;-.1722,.8879,2.9526;-.3246,.1689,2.3163;-.7237,1.6133,2.6326;-2.1228,1.2663,-2.4851;-1.848,.4092,-2.0979;-1.4052,1.4946,-3.0892;2.5725,-1.3658,.9742;2.8796,-1.3482,.0415;1.6059,-1.4233,.9103; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF83 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1064.7011841204 30 30 30 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) -0.0327045159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422630 0.000000 1.450838 2.289161 0.000000 1.408703 2.314046 2.308526 0.000000 1.439987 2.345587 2.385765 2.367331 0.000000 2.009254 3.116970 2.912374 2.401035 0.964075 0.000000 4.486917 4.502013 3.303705 5.547702 5.053397 5.782405 0.000000 3.625852 2.952740 4.130904 4.901433 3.289423 4.176307 4.789206 0.000000 5.921468 6.894962 5.197302 6.764743 5.297583 5.328018 5.276869 6.572941 0.000000 3.818123 4.468284 3.720077 4.975674 2.842366 3.201819 4.589025 3.596538 3.157953 0.000000 3.957617 4.363952 3.685421 5.251171 3.240472 3.812385 3.892950 3.188458 3.433558 0.984821 0.000000 4.649342 4.606254 4.157262 6.034569 4.370223 5.147350 3.010525 3.079272 4.525943 2.762378 1.779094 0.000000 4.599295 4.643231 3.819576 5.921651 4.555341 5.311399 2.116006 3.708155 4.341384 3.135124 2.221052 0.981900 0.000000 2.893535 3.623425 3.003125 4.029484 1.866756 2.287896 4.524183 3.241142 3.764238 0.977243 1.549804 3.112721 3.407397 0.000000 4.152520 3.867675 3.857517 5.555998 3.981231 4.854314 3.089026 2.221226 5.249529 3.020797 2.132876 0.981055 1.562067 3.096202 0.000000 3.696809 2.867222 3.939403 4.998714 3.698097 4.646675 4.101417 0.980543 6.689144 3.964333 3.375334 2.804440 3.269938 3.639309 1.831038 0.000000 2.911173 1.960050 3.194750 4.155661 3.212392 4.170166 3.841817 1.517850 6.690569 4.062308 3.585035 3.221941 3.460876 3.543554 2.297310 0.969776 0.000000 4.948784 5.141643 3.737819 6.041751 5.296650 5.958865 0.978453 5.129372 4.556322 4.316341 3.615330 2.799096 1.818116 4.442173 3.185238 4.545512 4.418908 0.000000 4.564880 5.021801 3.267546 5.556491 4.877040 5.420966 1.540196 5.318474 3.889131 3.959318 3.448779 3.141324 2.237461 4.038874 3.552225 4.862246 4.627692 0.981565 0.000000 5.100625 6.167361 4.447567 5.866338 4.480049 4.443060 5.064396 6.129041 0.964901 2.715065 3.155405 4.451741 4.272366 3.119007 5.030993 6.283114 6.179327 4.485736 3.723028 0.000000 4.546827 5.506641 4.053350 5.464977 3.788347 3.864342 4.759094 5.206428 1.553921 1.729492 2.234974 3.703951 3.687683 2.226726 4.224238 5.421893 5.383046 4.258932 3.618863 0.989410 0.000000 3.732697 3.337368 2.840300 4.637209 4.695709 5.491300 1.861557 4.374534 6.603709 5.243212 4.654963 3.908202 3.326071 4.850512 3.489693 3.593152 3.007816 2.824455 3.115386 6.175417 5.756057 0.000000 2.805873 2.625130 1.881440 3.708537 3.823301 4.574163 2.164431 4.066635 6.120396 4.654973 4.213538 3.845538 3.336870 4.144878 3.417039 3.451265 2.727036 2.991227 2.997703 5.581913 5.154404 0.972167 0.000000 3.846298 3.142419 3.260211 4.870351 4.692368 5.573934 2.345350 3.738096 6.962261 5.230447 4.573054 3.656511 3.273930 4.847920 3.055414 2.866894 2.368990 3.249109 3.681998 6.554232 6.009132 0.965778 1.531503 0.000000 3.734756 3.501083 4.633136 4.778198 2.803765 3.385994 6.117912 1.854345 6.540209 3.388923 3.480012 4.193132 4.889391 2.938316 3.604052 2.813321 3.023938 6.329900 6.279963 5.999710 5.050580 5.789367 5.243149 5.316866 0.000000 2.853857 2.880924 3.813660 3.871637 1.831286 2.426566 5.699140 2.132985 6.037368 2.973799 3.202393 4.134778 4.678619 2.298309 3.589650 2.935599 2.862604 5.926908 5.754416 5.395893 4.499575 5.342761 4.675797 5.009165 0.979817 0.000000 4.277976 4.240092 5.002235 5.373168 3.164970 3.651313 6.242867 2.305723 6.039803 2.936310 3.086292 3.966340 4.750239 2.740443 3.572251 3.236871 3.601191 6.307517 6.241373 5.589934 4.617331 6.196159 5.669598 5.763545 0.965467 1.535204 0.000000 4.106749 5.033946 2.833420 4.777086 4.344470 4.584657 3.101659 5.904385 3.262577 3.821542 3.769471 4.270161 3.598921 3.729177 4.611061 5.674585 5.269210 2.804420 1.830439 2.780547 2.976323 4.065315 3.542590 4.742411 6.398467 5.668234 6.365135 0.000000 4.338834 5.357412 3.278707 5.061717 4.248530 4.390604 3.707930 5.901901 2.325008 3.264660 3.366745 4.179094 3.660009 3.329265 4.633279 5.809324 5.511723 3.253085 2.320969 1.802012 2.110293 4.773757 4.212336 5.335622 6.184173 5.478689 6.020190 0.982118 0.000000 3.151234 4.111459 1.879308 3.829260 3.513123 3.798609 3.017826 5.254526 3.770613 3.543545 3.533809 4.111421 3.537538 3.219950 4.255005 5.051864 4.543858 2.991449 2.138780 3.116596 3.072227 3.560131 2.870362 4.196973 5.715409 4.933211 5.794556 0.970421 1.543670 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4897,-.2741,-1.3309;-2.2778,-.9416,-.3525;-.1937,-.9255,-1.2993;-2.0431,-.4855,-2.609;-1.3787,1.1242,-1.0052;-1.3995,1.6791,-1.7933;1.8253,-2.2594,.95;-1.8802,.5109,2.1874;3.7515,2.3916,-.6323;.8013,2.1887,.4758;.9708,1.5311,1.189;1.1803,.2787,2.435;1.7049,-.4122,1.975;.0807,1.7928,-.0524;.2555,-.0489,2.4304;-1.5418,-.3923,2.3637;-1.6989,-.8389,1.5173;2.6125,-1.6869,1.0495;2.7064,-1.2683,.1666;2.9674,2.2001,-1.1611;2.2077,2.2479,-.5291;.1614,-3.014,.5926;-.0793,-2.349,-.0744;-.4172,-2.8235,1.342;-2.4584,2.0856,1.397;-2.1473,1.8035,.5118;-1.8204,2.757,1.6698;2.605,-.5349,-1.5074;2.7915,.4252,-1.4182;1.6374,-.5905,-1.5574; 0.4751888 0.3757188 0.3714567 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 397 395 395 396 397 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59345082007 -1012.59345082 1 1.009320869049e+03 -4.545861867598e+03 1.459268500793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT122.800S Tue Aug 1 20:35:55 2023 -24.64613 -24.64209 -24.63895 -19.12842 -19.12291 -19.11938 -19.11848 -19.11769 -19.11428 -19.11027 -19.10976 -19.10846 -6.85386 -1.19663 -1.15271 -1.15239 -1.01981 -1.01807 -1.01388 -1.00818 -1.00457 -1.00261 -0.99763 -0.98993 -0.98435 -0.57661 -0.53924 -0.53466 -0.53165 -0.52745 -0.52552 -0.52016 -0.51965 -0.51762 -0.51357 -0.49597 -0.49317 -0.43703 -0.42611 -0.42130 -0.41915 -0.41452 -0.40740 -0.39947 -0.39554 -0.39250 -0.39146 -0.38684 -0.37914 -0.37782 -0.36901 -0.35243 -0.32539 -0.32301 -0.32073 -0.31998 -0.31760 -0.31546 -0.31155 -0.31053 -0.30798 -0.00422 0.02256 0.02838 0.02933 0.06031 0.07057 0.07473 0.08268 0.09211 0.10142 0.12215 0.12364 0.12866 0.13253 0.13448 0.13769 0.14252 0.15599 0.16075 0.16737 0.17346 0.17625 0.18347 0.18580 0.19125 0.19619 0.19867 0.20523 0.21158 0.21552 0.21979 0.22455 0.22603 0.23704 0.24297 0.24784 0.25311 0.25425 0.25978 0.26289 0.26889 0.27097 0.27784 0.28083 0.28147 0.28536 0.29229 0.29485 0.29553 0.30176 0.30855 0.31124 0.32371 0.32875 0.33434 0.34549 0.35121 0.35608 0.36560 0.38351 0.39986 0.40608 0.41554 0.43112 0.45293 0.47441 0.48013 0.49515 0.50267 0.50657 0.51341 0.52466 0.52900 0.53885 0.54403 0.55025 0.55529 0.56994 0.57833 0.58827 0.59727 0.60419 0.61470 0.62631 0.63470 0.64375 0.65117 0.66525 0.67803 0.68194 0.69586 0.71212 0.73389 0.81633 0.94411 0.94854 0.96587 0.97830 0.98123 0.99492 0.99719 1.00484 1.00922 1.01339 1.02361 1.03664 1.03969 1.05210 1.05967 1.07227 1.08077 1.09023 1.09272 1.09700 1.09968 1.10751 1.10942 1.11909 1.14117 1.14820 1.17275 1.17969 1.20704 1.22992 1.24868 1.26625 1.26948 1.28206 1.28976 1.29059 1.30996 1.32691 1.33553 1.34364 1.34949 1.35845 1.36737 1.37728 1.38422 1.39213 1.39864 1.40947 1.41444 1.42193 1.43237 1.44172 1.44742 1.45765 1.45934 1.46629 1.48323 1.48680 1.49815 1.50308 1.50993 1.53014 1.53316 1.54661 1.56926 1.58137 1.59548 1.60440 1.60586 1.65023 1.66503 1.67342 1.69558 1.69647 1.70767 1.72431 1.74522 1.75233 1.77359 1.78289 1.80969 1.81664 1.84888 1.87892 1.99648 2.02299 2.03498 2.05596 2.07576 2.10246 2.10696 2.15150 2.19456 2.21310 2.24417 2.27983 2.29735 2.31232 2.33061 2.35411 2.35789 2.37348 2.39479 2.41384 2.43417 2.47407 2.50438 2.59349 2.60702 2.62800 2.66979 2.70726 2.71297 2.72630 2.73355 2.74307 2.74753 2.75973 2.77344 2.77547 2.79704 2.80926 2.84418 2.85721 3.06207 3.07580 3.08049 3.09145 3.09476 3.11197 3.11914 3.13304 3.13788 3.14000 3.14668 3.15197 3.15408 3.16816 3.17059 3.17275 3.17803 3.18756 3.22937 3.31468 3.32173 3.33150 3.34086 3.34337 3.35430 3.36483 3.36981 3.54012 3.69680 3.70744 3.71258 3.71992 3.73701 3.74080 3.76341 3.78076 3.78768 3.80683 3.81910 3.82595 3.85038 3.85743 3.87475 3.89681 3.90605 3.90951 3.91560 3.93848 3.94583 3.95131 3.95470 3.96022 3.96353 3.98567 4.09959 4.22072 4.22614 4.35902 4.65673 4.67073 5.01107 5.02025 5.03336 5.03849 5.05032 5.05459 5.07036 5.08392 5.09509 5.34139 5.36474 5.37685 5.39156 5.40743 5.42504 5.46225 5.47591 5.51626 5.58668 5.64327 5.66739 5.68318 5.68584 5.71908 5.74245 5.77341 5.80002 6.34023 6.35282 6.37998 6.41690 6.43425 6.47004 6.55310 6.63695 6.67308 14.56822 49.87700 49.89363 49.90122 49.93353 49.93710 49.93936 49.95208 49.95870 49.98169 66.83602 66.84734 66.86552 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.145616 -0.549547 -0.528828 -0.440506 -0.899887 0.356305 0.377387 0.393700 0.317123 -0.816612 0.418673 -0.826087 0.406175 0.409379 0.398112 -0.712894 0.302020 -0.783890 0.389595 -0.752734 0.415279 -0.661298 0.334887 0.316018 -0.704595 0.402971 0.307522 -0.743090 0.412587 0.316621 -1.00000 -1.0695 4.4682 -0.2336 4.6004 -120.4183 -99.8431 -115.5333 6.8160 0.3128 -4.5846 -8.4867 12.0885 -3.6017 6.8160 0.3128 -4.5846 26.3840 29.8376 -26.4442 -27.5256 36.8288 -1.0402 -16.5242 9.3066 5.6299 26.8328 -2083.7000 -1492.0077 -1492.4663 250.8150 61.9064 30.8273 29.4523 -7.3031 -14.2409 -601.6801 -723.2064 -412.4419 3.7336 21.9670 -37.4615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF83 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5934508 RMSD=7.338e-10 Dipole=-0.19311,-0.2316835,-1.7846183 Quadrupole=-4.7792906,-2.092163,6.8714536,-0.7398232,-6.807868,4.1374682 PG=C01 [X(B1F3H17O9)] 0 -1.4559859769 -1.2603920572 0.1831677589 0 -2.3251421122 -0.2434821092 0.6672511489 0 -0.2536170615 -1.1629221332 0.9892321442 0 -2.0286590345 -2.5252310749 0.4212259338 0 -1.1685510963 -1.041647568 -1.2107818587 0 -1.1164628086 -1.8701611833 -1.7009787367 0 1.5733214822 1.2067606752 2.3897207942 0 -1.7520055304 2.1821612354 -0.9159242651 0 4.0803935254 -0.7037593161 -1.8422824342 0 1.12566048 0.3801110076 -2.1019830609 0 1.2082945266 1.1437031102 -1.4855646059 0 1.2533237636 2.4846827244 -0.3172664249 0 1.6867977386 2.085530646 0.4681672377 0 0.361807691 -0.1249946439 -1.7608080631 0 0.2943909374 2.4937363766 -0.1103013292 0 -1.5318548043 2.4314136044 0.0065022088 0 -1.7425197233 1.619930132 0.4939248287 0 2.426869144 1.2717763055 1.9158009097 0 2.5754930498 0.3606534405 1.5822812462 0 3.2796312779 -1.2259323049 -1.7113296726 0 2.5306010054 -0.6088730422 -1.9040027029 0 -0.1722037031 0.8878808193 2.9526176291 0 -0.324634977 0.1689143408 2.3162528939 0 -0.7237232857 1.6132573373 2.6326449134 0 -2.1228336654 1.266293292 -2.4850861355 0 -1.8479931899 0.4092114856 -2.0978969334 0 -1.4051912888 1.4945756614 -3.0892404247 0 2.5724896779 -1.3658112769 0.9741548877 0 2.8796435081 -1.3482303263 0.0414684702 0 1.6058844521 -1.4233407413 0.9102677833 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.456,-1.2604,.1832;-2.3251,-.2435,.6673;-.2536,-1.1629,.9892;-2.0287,-2.5252,.4212;-1.1686,-1.0416,-1.2108;-1.1165,-1.8702,-1.701;1.5733,1.2068,2.3897;-1.752,2.1822,-.9159;4.0804,-.7038,-1.8423;1.1257,.3801,-2.102;1.2083,1.1437,-1.4856;1.2533,2.4847,-.3173;1.6868,2.0855,.4682;.3618,-.125,-1.7608;.2944,2.4937,-.1103;-1.5319,2.4314,.0065;-1.7425,1.6199,.4939;2.4269,1.2718,1.9158;2.5755,.3607,1.5823;3.2796,-1.2259,-1.7113;2.5306,-.6089,-1.904;-.1722,.8879,2.9526;-.3246,.1689,2.3163;-.7237,1.6133,2.6326;-2.1228,1.2663,-2.4851;-1.848,.4092,-2.0979;-1.4052,1.4946,-3.0892;2.5725,-1.3658,.9742;2.8796,-1.3482,.0415;1.6059,-1.4233,.9103; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF83 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1064.7011841204 30 30 30 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) -0.0327045159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422630 0.000000 1.450838 2.289161 0.000000 1.408703 2.314046 2.308526 0.000000 1.439987 2.345587 2.385765 2.367331 0.000000 2.009254 3.116970 2.912374 2.401035 0.964075 0.000000 4.486917 4.502013 3.303705 5.547702 5.053397 5.782405 0.000000 3.625852 2.952740 4.130904 4.901433 3.289423 4.176307 4.789206 0.000000 5.921468 6.894962 5.197302 6.764743 5.297583 5.328018 5.276869 6.572941 0.000000 3.818123 4.468284 3.720077 4.975674 2.842366 3.201819 4.589025 3.596538 3.157953 0.000000 3.957617 4.363952 3.685421 5.251171 3.240472 3.812385 3.892950 3.188458 3.433558 0.984821 0.000000 4.649342 4.606254 4.157262 6.034569 4.370223 5.147350 3.010525 3.079272 4.525943 2.762378 1.779094 0.000000 4.599295 4.643231 3.819576 5.921651 4.555341 5.311399 2.116006 3.708155 4.341384 3.135124 2.221052 0.981900 0.000000 2.893535 3.623425 3.003125 4.029484 1.866756 2.287896 4.524183 3.241142 3.764238 0.977243 1.549804 3.112721 3.407397 0.000000 4.152520 3.867675 3.857517 5.555998 3.981231 4.854314 3.089026 2.221226 5.249529 3.020797 2.132876 0.981055 1.562067 3.096202 0.000000 3.696809 2.867222 3.939403 4.998714 3.698097 4.646675 4.101417 0.980543 6.689144 3.964333 3.375334 2.804440 3.269938 3.639309 1.831038 0.000000 2.911173 1.960050 3.194750 4.155661 3.212392 4.170166 3.841817 1.517850 6.690569 4.062308 3.585035 3.221941 3.460876 3.543554 2.297310 0.969776 0.000000 4.948784 5.141643 3.737819 6.041751 5.296650 5.958865 0.978453 5.129372 4.556322 4.316341 3.615330 2.799096 1.818116 4.442173 3.185238 4.545512 4.418908 0.000000 4.564880 5.021801 3.267546 5.556491 4.877040 5.420966 1.540196 5.318474 3.889131 3.959318 3.448779 3.141324 2.237461 4.038874 3.552225 4.862246 4.627692 0.981565 0.000000 5.100625 6.167361 4.447567 5.866338 4.480049 4.443060 5.064396 6.129041 0.964901 2.715065 3.155405 4.451741 4.272366 3.119007 5.030993 6.283114 6.179327 4.485736 3.723028 0.000000 4.546827 5.506641 4.053350 5.464977 3.788347 3.864342 4.759094 5.206428 1.553921 1.729492 2.234974 3.703951 3.687683 2.226726 4.224238 5.421893 5.383046 4.258932 3.618863 0.989410 0.000000 3.732697 3.337368 2.840300 4.637209 4.695709 5.491300 1.861557 4.374534 6.603709 5.243212 4.654963 3.908202 3.326071 4.850512 3.489693 3.593152 3.007816 2.824455 3.115386 6.175417 5.756057 0.000000 2.805873 2.625130 1.881440 3.708537 3.823301 4.574163 2.164431 4.066635 6.120396 4.654973 4.213538 3.845538 3.336870 4.144878 3.417039 3.451265 2.727036 2.991227 2.997703 5.581913 5.154404 0.972167 0.000000 3.846298 3.142419 3.260211 4.870351 4.692368 5.573934 2.345350 3.738096 6.962261 5.230447 4.573054 3.656511 3.273930 4.847920 3.055414 2.866894 2.368990 3.249109 3.681998 6.554232 6.009132 0.965778 1.531503 0.000000 3.734756 3.501083 4.633136 4.778198 2.803765 3.385994 6.117912 1.854345 6.540209 3.388923 3.480012 4.193132 4.889391 2.938316 3.604052 2.813321 3.023938 6.329900 6.279963 5.999710 5.050580 5.789367 5.243149 5.316866 0.000000 2.853857 2.880924 3.813660 3.871637 1.831286 2.426566 5.699140 2.132985 6.037368 2.973799 3.202393 4.134778 4.678619 2.298309 3.589650 2.935599 2.862604 5.926908 5.754416 5.395893 4.499575 5.342761 4.675797 5.009165 0.979817 0.000000 4.277976 4.240092 5.002235 5.373168 3.164970 3.651313 6.242867 2.305723 6.039803 2.936310 3.086292 3.966340 4.750239 2.740443 3.572251 3.236871 3.601191 6.307517 6.241373 5.589934 4.617331 6.196159 5.669598 5.763545 0.965467 1.535204 0.000000 4.106749 5.033946 2.833420 4.777086 4.344470 4.584657 3.101659 5.904385 3.262577 3.821542 3.769471 4.270161 3.598921 3.729177 4.611061 5.674585 5.269210 2.804420 1.830439 2.780547 2.976323 4.065315 3.542590 4.742411 6.398467 5.668234 6.365135 0.000000 4.338834 5.357412 3.278707 5.061717 4.248530 4.390604 3.707930 5.901901 2.325008 3.264660 3.366745 4.179094 3.660009 3.329265 4.633279 5.809324 5.511723 3.253085 2.320969 1.802012 2.110293 4.773757 4.212336 5.335622 6.184173 5.478689 6.020190 0.982118 0.000000 3.151234 4.111459 1.879308 3.829260 3.513123 3.798609 3.017826 5.254526 3.770613 3.543545 3.533809 4.111421 3.537538 3.219950 4.255005 5.051864 4.543858 2.991449 2.138780 3.116596 3.072227 3.560131 2.870362 4.196973 5.715409 4.933211 5.794556 0.970421 1.543670 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4897,-.2741,-1.3309;-2.2778,-.9416,-.3525;-.1937,-.9255,-1.2993;-2.0431,-.4855,-2.609;-1.3787,1.1242,-1.0052;-1.3995,1.6791,-1.7933;1.8253,-2.2594,.95;-1.8802,.5109,2.1874;3.7515,2.3916,-.6323;.8013,2.1887,.4758;.9708,1.5311,1.189;1.1803,.2787,2.435;1.7049,-.4122,1.975;.0807,1.7928,-.0524;.2555,-.0489,2.4304;-1.5418,-.3923,2.3637;-1.6989,-.8389,1.5173;2.6125,-1.6869,1.0495;2.7064,-1.2683,.1666;2.9674,2.2001,-1.1611;2.2077,2.2479,-.5291;.1614,-3.014,.5926;-.0793,-2.349,-.0744;-.4172,-2.8235,1.342;-2.4584,2.0856,1.397;-2.1473,1.8035,.5118;-1.8204,2.757,1.6698;2.605,-.5349,-1.5074;2.7915,.4252,-1.4182;1.6374,-.5905,-1.5574; 0.4751888 0.3757188 0.3714567 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 397 395 395 396 397 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59345082007 -1012.59345082 1 1.009320869049e+03 -4.545861867598e+03 1.459268500793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT3266.900S Tue Aug 1 20:43:40 2023 -24.64613 -24.64209 -24.63895 -19.12842 -19.12291 -19.11938 -19.11848 -19.11769 -19.11428 -19.11027 -19.10976 -19.10846 -6.85386 -1.19663 -1.15271 -1.15239 -1.01981 -1.01807 -1.01388 -1.00818 -1.00457 -1.00261 -0.99763 -0.98993 -0.98435 -0.57661 -0.53924 -0.53466 -0.53165 -0.52745 -0.52552 -0.52016 -0.51965 -0.51762 -0.51357 -0.49597 -0.49317 -0.43703 -0.42611 -0.42130 -0.41915 -0.41452 -0.40740 -0.39947 -0.39554 -0.39250 -0.39146 -0.38684 -0.37914 -0.37782 -0.36901 -0.35243 -0.32539 -0.32301 -0.32073 -0.31998 -0.31760 -0.31546 -0.31155 -0.31053 -0.30798 -0.00422 0.02256 0.02838 0.02933 0.06031 0.07057 0.07473 0.08268 0.09211 0.10142 0.12215 0.12364 0.12866 0.13253 0.13448 0.13769 0.14252 0.15599 0.16075 0.16737 0.17346 0.17625 0.18347 0.18580 0.19125 0.19619 0.19867 0.20523 0.21158 0.21552 0.21979 0.22455 0.22603 0.23704 0.24297 0.24784 0.25311 0.25425 0.25978 0.26289 0.26889 0.27097 0.27784 0.28083 0.28147 0.28536 0.29229 0.29485 0.29553 0.30176 0.30855 0.31124 0.32371 0.32875 0.33434 0.34549 0.35121 0.35608 0.36560 0.38351 0.39986 0.40608 0.41554 0.43112 0.45293 0.47441 0.48013 0.49515 0.50267 0.50657 0.51341 0.52466 0.52900 0.53885 0.54403 0.55025 0.55529 0.56994 0.57833 0.58827 0.59727 0.60419 0.61470 0.62631 0.63470 0.64375 0.65117 0.66525 0.67803 0.68194 0.69586 0.71212 0.73389 0.81633 0.94411 0.94854 0.96587 0.97830 0.98123 0.99492 0.99719 1.00484 1.00922 1.01339 1.02361 1.03664 1.03969 1.05210 1.05967 1.07227 1.08077 1.09023 1.09272 1.09700 1.09968 1.10751 1.10942 1.11909 1.14117 1.14820 1.17275 1.17969 1.20704 1.22992 1.24868 1.26625 1.26948 1.28206 1.28976 1.29059 1.30996 1.32691 1.33553 1.34364 1.34949 1.35845 1.36737 1.37728 1.38422 1.39213 1.39864 1.40947 1.41444 1.42193 1.43237 1.44172 1.44742 1.45765 1.45934 1.46629 1.48323 1.48680 1.49815 1.50308 1.50993 1.53014 1.53316 1.54661 1.56926 1.58137 1.59548 1.60440 1.60586 1.65023 1.66503 1.67342 1.69558 1.69647 1.70767 1.72431 1.74522 1.75233 1.77359 1.78289 1.80969 1.81664 1.84888 1.87892 1.99648 2.02299 2.03498 2.05596 2.07576 2.10246 2.10696 2.15150 2.19456 2.21310 2.24417 2.27983 2.29735 2.31232 2.33061 2.35411 2.35789 2.37348 2.39479 2.41384 2.43417 2.47407 2.50438 2.59349 2.60702 2.62800 2.66979 2.70726 2.71297 2.72630 2.73355 2.74307 2.74753 2.75973 2.77344 2.77547 2.79704 2.80926 2.84418 2.85721 3.06207 3.07580 3.08049 3.09145 3.09476 3.11197 3.11914 3.13304 3.13788 3.14000 3.14668 3.15197 3.15408 3.16816 3.17059 3.17275 3.17803 3.18756 3.22937 3.31468 3.32173 3.33150 3.34086 3.34337 3.35430 3.36483 3.36981 3.54012 3.69680 3.70744 3.71258 3.71992 3.73701 3.74080 3.76341 3.78076 3.78768 3.80683 3.81910 3.82595 3.85038 3.85743 3.87475 3.89681 3.90605 3.90951 3.91560 3.93848 3.94583 3.95131 3.95470 3.96022 3.96353 3.98567 4.09959 4.22072 4.22614 4.35902 4.65673 4.67073 5.01107 5.02025 5.03336 5.03849 5.05032 5.05459 5.07036 5.08392 5.09509 5.34139 5.36474 5.37685 5.39156 5.40743 5.42504 5.46225 5.47591 5.51626 5.58668 5.64327 5.66739 5.68318 5.68584 5.71908 5.74245 5.77341 5.80002 6.34023 6.35282 6.37998 6.41690 6.43425 6.47004 6.55310 6.63695 6.67308 14.56822 49.87700 49.89363 49.90122 49.93353 49.93710 49.93936 49.95208 49.95870 49.98169 66.83602 66.84734 66.86552 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.145616 -0.549547 -0.528828 -0.440506 -0.899887 0.356305 0.377387 0.393700 0.317123 -0.816612 0.418673 -0.826087 0.406175 0.409379 0.398112 -0.712894 0.302020 -0.783890 0.389595 -0.752734 0.415279 -0.661298 0.334887 0.316018 -0.704595 0.402971 0.307522 -0.743090 0.412587 0.316621 -1.00000 -1.0695 4.4682 -0.2336 4.6004 -120.4183 -99.8431 -115.5333 6.8160 0.3128 -4.5846 -8.4867 12.0885 -3.6017 6.8160 0.3128 -4.5846 26.3840 29.8376 -26.4442 -27.5256 36.8288 -1.0402 -16.5242 9.3066 5.6299 26.8328 -2083.7000 -1492.0077 -1492.4663 250.8150 61.9064 30.8273 29.4523 -7.3031 -14.2409 -601.6801 -723.2064 -412.4419 3.7336 21.9670 -37.4615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF83 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5934508 RMSD=7.338e-10 Dipole=-0.19311,-0.2316835,-1.7846183 Quadrupole=-4.7792906,-2.092163,6.8714536,-0.7398232,-6.807868,4.1374682 PG=C01 [X(B1F3H17O9)] 0 -1.4559859769 -1.2603920572 0.1831677589 0 -2.3251421122 -0.2434821092 0.6672511489 0 -0.2536170615 -1.1629221332 0.9892321442 0 -2.0286590345 -2.5252310749 0.4212259338 0 -1.1685510963 -1.041647568 -1.2107818587 0 -1.1164628086 -1.8701611833 -1.7009787367 0 1.5733214822 1.2067606752 2.3897207942 0 -1.7520055304 2.1821612354 -0.9159242651 0 4.0803935254 -0.7037593161 -1.8422824342 0 1.12566048 0.3801110076 -2.1019830609 0 1.2082945266 1.1437031102 -1.4855646059 0 1.2533237636 2.4846827244 -0.3172664249 0 1.6867977386 2.085530646 0.4681672377 0 0.361807691 -0.1249946439 -1.7608080631 0 0.2943909374 2.4937363766 -0.1103013292 0 -1.5318548043 2.4314136044 0.0065022088 0 -1.7425197233 1.619930132 0.4939248287 0 2.426869144 1.2717763055 1.9158009097 0 2.5754930498 0.3606534405 1.5822812462 0 3.2796312779 -1.2259323049 -1.7113296726 0 2.5306010054 -0.6088730422 -1.9040027029 0 -0.1722037031 0.8878808193 2.9526176291 0 -0.324634977 0.1689143408 2.3162528939 0 -0.7237232857 1.6132573373 2.6326449134 0 -2.1228336654 1.266293292 -2.4850861355 0 -1.8479931899 0.4092114856 -2.0978969334 0 -1.4051912888 1.4945756614 -3.0892404247 0 2.5724896779 -1.3658112769 0.9741548877 0 2.8796435081 -1.3482303263 0.0414684702 0 1.6058844521 -1.4233407413 0.9102677833 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.456,-1.2604,.1832;-2.3251,-.2435,.6673;-.2536,-1.1629,.9892;-2.0287,-2.5252,.4212;-1.1686,-1.0416,-1.2108;-1.1165,-1.8702,-1.701;1.5733,1.2068,2.3897;-1.752,2.1822,-.9159;4.0804,-.7038,-1.8423;1.1257,.3801,-2.102;1.2083,1.1437,-1.4856;1.2533,2.4847,-.3173;1.6868,2.0855,.4682;.3618,-.125,-1.7608;.2944,2.4937,-.1103;-1.5319,2.4314,.0065;-1.7425,1.6199,.4939;2.4269,1.2718,1.9158;2.5755,.3607,1.5823;3.2796,-1.2259,-1.7113;2.5306,-.6089,-1.904;-.1722,.8879,2.9526;-.3246,.1689,2.3163;-.7237,1.6133,2.6326;-2.1228,1.2663,-2.4851;-1.848,.4092,-2.0979;-1.4052,1.4946,-3.0892;2.5725,-1.3658,.9742;2.8796,-1.3482,.0415;1.6059,-1.4233,.9103; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF83 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1064.7011841204 30 30 30 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) -0.0327045159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422630 0.000000 1.450838 2.289161 0.000000 1.408703 2.314046 2.308526 0.000000 1.439987 2.345587 2.385765 2.367331 0.000000 2.009254 3.116970 2.912374 2.401035 0.964075 0.000000 4.486917 4.502013 3.303705 5.547702 5.053397 5.782405 0.000000 3.625852 2.952740 4.130904 4.901433 3.289423 4.176307 4.789206 0.000000 5.921468 6.894962 5.197302 6.764743 5.297583 5.328018 5.276869 6.572941 0.000000 3.818123 4.468284 3.720077 4.975674 2.842366 3.201819 4.589025 3.596538 3.157953 0.000000 3.957617 4.363952 3.685421 5.251171 3.240472 3.812385 3.892950 3.188458 3.433558 0.984821 0.000000 4.649342 4.606254 4.157262 6.034569 4.370223 5.147350 3.010525 3.079272 4.525943 2.762378 1.779094 0.000000 4.599295 4.643231 3.819576 5.921651 4.555341 5.311399 2.116006 3.708155 4.341384 3.135124 2.221052 0.981900 0.000000 2.893535 3.623425 3.003125 4.029484 1.866756 2.287896 4.524183 3.241142 3.764238 0.977243 1.549804 3.112721 3.407397 0.000000 4.152520 3.867675 3.857517 5.555998 3.981231 4.854314 3.089026 2.221226 5.249529 3.020797 2.132876 0.981055 1.562067 3.096202 0.000000 3.696809 2.867222 3.939403 4.998714 3.698097 4.646675 4.101417 0.980543 6.689144 3.964333 3.375334 2.804440 3.269938 3.639309 1.831038 0.000000 2.911173 1.960050 3.194750 4.155661 3.212392 4.170166 3.841817 1.517850 6.690569 4.062308 3.585035 3.221941 3.460876 3.543554 2.297310 0.969776 0.000000 4.948784 5.141643 3.737819 6.041751 5.296650 5.958865 0.978453 5.129372 4.556322 4.316341 3.615330 2.799096 1.818116 4.442173 3.185238 4.545512 4.418908 0.000000 4.564880 5.021801 3.267546 5.556491 4.877040 5.420966 1.540196 5.318474 3.889131 3.959318 3.448779 3.141324 2.237461 4.038874 3.552225 4.862246 4.627692 0.981565 0.000000 5.100625 6.167361 4.447567 5.866338 4.480049 4.443060 5.064396 6.129041 0.964901 2.715065 3.155405 4.451741 4.272366 3.119007 5.030993 6.283114 6.179327 4.485736 3.723028 0.000000 4.546827 5.506641 4.053350 5.464977 3.788347 3.864342 4.759094 5.206428 1.553921 1.729492 2.234974 3.703951 3.687683 2.226726 4.224238 5.421893 5.383046 4.258932 3.618863 0.989410 0.000000 3.732697 3.337368 2.840300 4.637209 4.695709 5.491300 1.861557 4.374534 6.603709 5.243212 4.654963 3.908202 3.326071 4.850512 3.489693 3.593152 3.007816 2.824455 3.115386 6.175417 5.756057 0.000000 2.805873 2.625130 1.881440 3.708537 3.823301 4.574163 2.164431 4.066635 6.120396 4.654973 4.213538 3.845538 3.336870 4.144878 3.417039 3.451265 2.727036 2.991227 2.997703 5.581913 5.154404 0.972167 0.000000 3.846298 3.142419 3.260211 4.870351 4.692368 5.573934 2.345350 3.738096 6.962261 5.230447 4.573054 3.656511 3.273930 4.847920 3.055414 2.866894 2.368990 3.249109 3.681998 6.554232 6.009132 0.965778 1.531503 0.000000 3.734756 3.501083 4.633136 4.778198 2.803765 3.385994 6.117912 1.854345 6.540209 3.388923 3.480012 4.193132 4.889391 2.938316 3.604052 2.813321 3.023938 6.329900 6.279963 5.999710 5.050580 5.789367 5.243149 5.316866 0.000000 2.853857 2.880924 3.813660 3.871637 1.831286 2.426566 5.699140 2.132985 6.037368 2.973799 3.202393 4.134778 4.678619 2.298309 3.589650 2.935599 2.862604 5.926908 5.754416 5.395893 4.499575 5.342761 4.675797 5.009165 0.979817 0.000000 4.277976 4.240092 5.002235 5.373168 3.164970 3.651313 6.242867 2.305723 6.039803 2.936310 3.086292 3.966340 4.750239 2.740443 3.572251 3.236871 3.601191 6.307517 6.241373 5.589934 4.617331 6.196159 5.669598 5.763545 0.965467 1.535204 0.000000 4.106749 5.033946 2.833420 4.777086 4.344470 4.584657 3.101659 5.904385 3.262577 3.821542 3.769471 4.270161 3.598921 3.729177 4.611061 5.674585 5.269210 2.804420 1.830439 2.780547 2.976323 4.065315 3.542590 4.742411 6.398467 5.668234 6.365135 0.000000 4.338834 5.357412 3.278707 5.061717 4.248530 4.390604 3.707930 5.901901 2.325008 3.264660 3.366745 4.179094 3.660009 3.329265 4.633279 5.809324 5.511723 3.253085 2.320969 1.802012 2.110293 4.773757 4.212336 5.335622 6.184173 5.478689 6.020190 0.982118 0.000000 3.151234 4.111459 1.879308 3.829260 3.513123 3.798609 3.017826 5.254526 3.770613 3.543545 3.533809 4.111421 3.537538 3.219950 4.255005 5.051864 4.543858 2.991449 2.138780 3.116596 3.072227 3.560131 2.870362 4.196973 5.715409 4.933211 5.794556 0.970421 1.543670 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4897,-.2741,-1.3309;-2.2778,-.9416,-.3525;-.1937,-.9255,-1.2993;-2.0431,-.4855,-2.609;-1.3787,1.1242,-1.0052;-1.3995,1.6791,-1.7933;1.8253,-2.2594,.95;-1.8802,.5109,2.1874;3.7515,2.3916,-.6323;.8013,2.1887,.4758;.9708,1.5311,1.189;1.1803,.2787,2.435;1.7049,-.4122,1.975;.0807,1.7928,-.0524;.2555,-.0489,2.4304;-1.5418,-.3923,2.3637;-1.6989,-.8389,1.5173;2.6125,-1.6869,1.0495;2.7064,-1.2683,.1666;2.9674,2.2001,-1.1611;2.2077,2.2479,-.5291;.1614,-3.014,.5926;-.0793,-2.349,-.0744;-.4172,-2.8235,1.342;-2.4584,2.0856,1.397;-2.1473,1.8035,.5118;-1.8204,2.757,1.6698;2.605,-.5349,-1.5074;2.7915,.4252,-1.4182;1.6374,-.5905,-1.5574; 0.4751888 0.3757188 0.3714567 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= 660 RedAO= T EigKep= 4.39D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 721 720 720 721 721 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59984812468 -1012.63880372728 -0.038955602597 -1012.63898916436 -0.000185437088 -1012.63914445702 -0.000155292657 -1012.63915501753 -0.000010560510 -1012.63915600968 -0.000000992148 -1012.63915603221 -0.000000022528 -1012.63915604356 -0.000000011358 -1012.63915604368 -0.000000000115 -1012.63915604 9 1.009186714456e+03 -4.546323554428e+03 1.459818636993e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT2712.500S Tue Aug 1 20:49:20 2023 -24.64425 -24.64007 -24.63707 -19.12810 -19.12259 -19.11823 -19.11743 -19.11739 -19.11404 -19.10984 -19.10947 -19.10805 -6.84382 -1.19291 -1.14992 -1.14924 -1.01841 -1.01659 -1.01264 -1.00636 -1.00320 -1.00120 -0.99599 -0.98862 -0.98301 -0.57326 -0.53732 -0.53293 -0.53015 -0.52573 -0.52406 -0.51882 -0.51811 -0.51623 -0.51165 -0.49326 -0.49032 -0.43571 -0.42527 -0.42101 -0.41877 -0.41377 -0.40703 -0.39931 -0.39514 -0.39235 -0.39114 -0.38687 -0.37852 -0.37764 -0.36813 -0.35129 -0.32550 -0.32307 -0.32065 -0.31975 -0.31766 -0.31561 -0.31153 -0.31065 -0.30806 -0.00457 0.02194 0.02771 0.02855 0.05877 0.06965 0.07346 0.08096 0.08997 0.10027 0.11968 0.12138 0.12724 0.12994 0.13303 0.13444 0.13979 0.15340 0.15797 0.16462 0.17153 0.17394 0.17976 0.18291 0.18654 0.19183 0.19527 0.20081 0.20648 0.21010 0.21496 0.21903 0.22273 0.22975 0.23358 0.24094 0.24535 0.25176 0.25331 0.25786 0.26231 0.26633 0.26797 0.27317 0.27634 0.27856 0.28540 0.28768 0.29139 0.29316 0.29741 0.30020 0.30599 0.31949 0.32366 0.33221 0.33855 0.34346 0.35211 0.37029 0.37602 0.38748 0.40168 0.41438 0.41514 0.42989 0.43944 0.45012 0.46292 0.47088 0.47536 0.48740 0.49676 0.50150 0.51441 0.51806 0.52053 0.52430 0.53426 0.53826 0.54861 0.55737 0.56160 0.56638 0.57589 0.58588 0.58887 0.60406 0.60901 0.61336 0.61824 0.62046 0.62740 0.63675 0.64771 0.65203 0.65872 0.66534 0.67525 0.69121 0.69372 0.70204 0.71040 0.71629 0.73313 0.74338 0.75386 0.75943 0.77362 0.77845 0.78081 0.79474 0.81332 0.81615 0.82377 0.83618 0.83812 0.85741 0.86223 0.87215 0.87672 0.89445 0.89859 0.90678 0.91146 0.91976 0.92424 0.92785 0.93146 0.93923 0.94448 0.95586 0.96563 0.96999 0.98162 0.98535 0.99190 0.99597 1.00262 1.00700 1.02413 1.02904 1.02949 1.03335 1.03884 1.04115 1.04594 1.05351 1.06391 1.07242 1.07694 1.08136 1.08600 1.09003 1.10044 1.10414 1.11287 1.11659 1.12468 1.13171 1.14222 1.14792 1.16837 1.16898 1.18103 1.18546 1.19423 1.19981 1.20493 1.22348 1.22873 1.23208 1.23828 1.24463 1.25583 1.26657 1.27683 1.27985 1.28995 1.30077 1.30708 1.31846 1.32778 1.33156 1.34054 1.34455 1.34873 1.35951 1.36559 1.38279 1.38758 1.38957 1.39366 1.39992 1.41236 1.42809 1.43207 1.43799 1.44135 1.44764 1.46245 1.47421 1.48277 1.49207 1.50012 1.51210 1.51971 1.52788 1.54129 1.55504 1.56494 1.56931 1.58184 1.59284 1.59764 1.60061 1.62228 1.62805 1.63806 1.66193 1.67002 1.67909 1.69164 1.70534 1.70722 1.71567 1.73255 1.74275 1.75616 1.77679 1.79074 1.80758 1.81500 1.84318 1.86745 1.90161 1.91846 1.94298 1.96150 1.97523 1.98724 2.00770 2.04433 2.07160 2.07325 2.10305 2.11959 2.12591 2.16960 2.19241 2.20258 2.21509 2.23550 2.24548 2.26457 2.27504 2.28368 2.30158 2.32405 2.34735 2.37733 2.39617 2.42786 2.53788 2.56887 2.61658 2.66360 2.69669 2.70468 2.71507 2.73789 2.73930 2.75592 2.76635 2.77665 2.78945 2.79592 2.82163 2.84446 2.86248 2.86427 2.88446 2.89087 2.91376 2.94289 2.96841 3.05948 3.09854 3.12091 3.14779 3.14959 3.17032 3.18104 3.19221 3.20659 3.21794 3.23065 3.24098 3.25647 3.28152 3.28859 3.29665 3.31165 3.33504 3.34063 3.34800 3.36050 3.37335 3.38507 3.39750 3.40082 3.42082 3.43753 3.44720 3.45281 3.46819 3.47630 3.48679 3.50114 3.50735 3.52020 3.53108 3.54555 3.55133 3.56575 3.57434 3.58156 3.59300 3.60563 3.62266 3.62825 3.64278 3.67616 3.80882 3.81632 3.83062 3.85972 3.91847 3.94364 3.96305 3.98051 4.00139 4.00809 4.06662 4.07337 4.08098 4.09628 4.10504 4.11459 4.12945 4.13610 4.15975 4.16718 4.17717 4.18515 4.19486 4.20951 4.22582 4.24259 4.26652 4.29840 4.31714 4.34507 4.36743 4.38399 4.39370 4.39890 4.42457 4.44548 4.64857 4.65251 4.65624 4.65916 4.67097 4.68343 4.68745 4.70572 4.70858 4.72526 4.75094 4.75864 4.76463 4.77567 4.78632 4.80078 4.81551 4.82495 4.84867 4.85896 4.88555 4.88856 4.89732 4.90722 4.91800 4.92340 4.93863 4.95607 4.97549 5.00582 5.01361 5.02024 5.02070 5.02458 5.03899 5.04091 5.05125 5.06454 5.07907 5.08750 5.12394 5.14357 5.16047 5.16438 5.17776 5.18807 5.20416 5.21904 5.22312 5.22591 5.24275 5.25792 5.27168 5.27565 5.28316 5.29354 5.31010 5.31185 5.32948 5.33514 5.34205 5.34603 5.35565 5.36699 5.37978 5.38888 5.39155 5.40715 5.41458 5.42548 5.43834 5.45120 5.46008 5.46215 5.46576 5.47826 5.48516 5.51046 5.52787 5.54676 5.55679 5.58893 5.59515 5.60110 5.60550 5.61036 5.61107 5.62092 5.62503 5.64140 5.65842 5.66300 5.67710 5.68968 5.70999 5.74183 5.75054 5.75674 5.79382 5.80140 5.81508 5.84484 5.86129 5.87604 5.91218 5.94520 5.96094 5.98379 5.99307 6.14279 6.41744 6.47746 6.51344 6.52102 6.56571 6.63221 6.65590 6.65944 6.66281 6.67017 6.70373 6.71967 6.73200 6.75438 6.83676 6.85779 6.86910 6.92813 6.94717 6.95438 6.96750 6.97700 6.97758 6.99117 7.00160 7.01469 7.02096 7.04732 7.05361 7.06628 7.07882 7.08724 7.09527 7.10467 7.12144 7.13477 7.16281 7.16963 7.22616 7.32271 7.38009 7.39756 7.44448 7.45322 7.66826 8.03786 8.09787 14.36226 14.36676 14.36814 14.37613 14.38011 14.38345 14.38837 14.38999 14.39499 14.39683 14.40129 14.40891 14.41269 14.42224 14.42497 14.43782 14.44764 14.45707 14.47210 14.47350 14.47814 14.48079 14.48560 14.49388 14.50410 14.54788 14.57248 14.66556 14.67918 14.68567 14.68693 14.68845 14.69818 14.70531 14.70603 14.72052 14.99804 15.06474 15.07368 15.08325 15.08681 15.08899 15.09205 15.09371 15.10461 16.04052 19.34264 19.36202 19.37354 19.37823 19.39199 19.39732 19.40994 19.44552 19.47096 19.48533 19.52675 19.57014 19.57930 19.63317 19.70089 50.02461 50.03192 50.04013 50.05294 50.06054 50.06990 50.07405 50.09952 50.19856 66.98907 67.06696 67.08042 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.201668 -0.499633 -0.531651 -0.523028 -0.860127 0.305242 0.401266 0.420034 0.290854 -0.942655 0.462966 -0.889589 0.440328 0.491598 0.425713 -0.765244 0.336212 -0.832779 0.417580 -0.827789 0.519774 -0.696859 0.376368 0.295361 -0.741569 0.436046 0.287250 -0.831684 0.451079 0.383267 -1.00000 -0.8922 4.3196 -0.0975 4.4119 -118.5655 -98.6843 -113.8426 6.4314 -0.0361 -4.5347 -8.2014 11.6798 -3.4784 6.4314 -0.0361 -4.5347 27.7250 27.4563 -23.9302 -26.0617 35.9660 -0.2361 -15.1207 9.5991 5.8420 25.7133 -2056.5297 -1474.7121 -1475.0362 240.3611 56.7647 29.0724 27.5114 -9.4813 -13.9378 -595.8670 -710.3479 -407.6214 3.3863 20.2842 -36.3408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF83 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.639156 RMSD=5.076e-09 Dipole=-0.1315046,-0.1729477,-1.7221181 Quadrupole=-4.6465378,-2.0143136,6.6608514,-0.9649703,-6.4472486,4.0449958 PG=C01 [X(B1F3H17O9)] 0 -1.4559859769 -1.2603920572 0.1831677589 0 -2.3251421122 -0.2434821092 0.6672511489 0 -0.2536170615 -1.1629221332 0.9892321442 0 -2.0286590345 -2.5252310749 0.4212259338 0 -1.1685510963 -1.041647568 -1.2107818587 0 -1.1164628086 -1.8701611833 -1.7009787367 0 1.5733214822 1.2067606752 2.3897207942 0 -1.7520055304 2.1821612354 -0.9159242651 0 4.0803935254 -0.7037593161 -1.8422824342 0 1.12566048 0.3801110076 -2.1019830609 0 1.2082945266 1.1437031102 -1.4855646059 0 1.2533237636 2.4846827244 -0.3172664249 0 1.6867977386 2.085530646 0.4681672377 0 0.361807691 -0.1249946439 -1.7608080631 0 0.2943909374 2.4937363766 -0.1103013292 0 -1.5318548043 2.4314136044 0.0065022088 0 -1.7425197233 1.619930132 0.4939248287 0 2.426869144 1.2717763055 1.9158009097 0 2.5754930498 0.3606534405 1.5822812462 0 3.2796312779 -1.2259323049 -1.7113296726 0 2.5306010054 -0.6088730422 -1.9040027029 0 -0.1722037031 0.8878808193 2.9526176291 0 -0.324634977 0.1689143408 2.3162528939 0 -0.7237232857 1.6132573373 2.6326449134 0 -2.1228336654 1.266293292 -2.4850861355 0 -1.8479931899 0.4092114856 -2.0978969334 0 -1.4051912888 1.4945756614 -3.0892404247 0 2.5724896779 -1.3658112769 0.9741548877 0 2.8796435081 -1.3482303263 0.0414684702 0 1.6058844521 -1.4233407413 0.9102677833