Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF81 water EM64L-G16RevC.01 31-Jul-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:-1.1159,-.5111,-.3275;-1.1414,-1.2778,-1.5285;-2.4169,-.4918,.2062;-.2835,-1.2087,.5806;-.6193,.8049,-.6134;-1.1289,1.5405,-.2041;2.198,.8005,.9593;.2861,.623,-3.5459;2.0379,-.1055,-2.4478;1.036,-3.0935,-1.971;.2331,-2.5625,-1.8737;.2757,.4807,3.2612;.7924,.9304,2.5542;1.2797,-3.3063,-1.0643;.1769,-.418,2.9304;.8036,1.1109,-2.8977;.2621,1.0676,-2.0795;1.6529,1.5895,1.1717;.9179,1.5107,.5459;2.6741,-.8084,-2.1986;2.1472,-1.6292,-2.2192;-1.8167,2.8791,.6528;-1.0284,3.3963,.8472;-2.006,2.3985,1.492;-2.2666,1.3853,2.876;-2.6981,.6376,2.4503;-1.3487,1.0695,3.0436;2.8923,-.773,.5043;2.1148,-1.2865,.7478;2.8533,-.7458,-.4811; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228493/Gau-11246.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228493/" 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/ CONF81 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 2 5 5 6 7 7 8 9 9 10 10 10 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 11 6 17 22 18 28 16 16 20 11 14 21 13 15 27 18 17 19 21 30 23 24 25 26 27 29 30 1.425 1.4063 1.4158 1.4353 1.9128 0.9841 1.7307 1.7318 0.9822 1.7791 0.9623 1.7904 0.9802 0.9675 0.9627 1.8548 0.9844 0.9628 1.7415 1.7568 0.9821 0.9686 0.9756 1.728 0.9626 0.9854 1.735 0.9625 0.985 0.9631 0.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 13 15 8 8 9 7 7 13 9 9 21 6 6 23 24 24 26 7 7 29 1 1 1 1 1 1 2 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 11 6 17 17 14 21 21 15 27 27 9 17 17 13 19 19 21 30 30 23 24 24 26 27 27 29 30 30 108.0986 106.6172 109.3707 107.8932 112.5211 112.0951 120.0413 115.0516 118.9527 120.1675 103.6951 94.4372 98.5636 103.5024 104.209 100.1942 101.2772 104.0207 98.101 98.0873 102.4831 96.0965 104.3271 107.0945 96.1671 100.9569 96.9319 104.3264 99.6811 100.5449 104.1248 95.2686 102.4481 103.6084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 18 16 2 12 5 10 22 12 20 5 18 16 2 12 5 10 22 12 20 6 7 9 11 13 17 21 24 27 30 6 7 9 11 13 17 21 24 27 30 22 28 20 10 18 16 20 25 25 28 22 28 20 10 18 16 20 25 25 28 3 1 1 7 1 10 1 1 1 1 3 1 1 7 1 10 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.3392 177.6272 169.5781 174.064 173.4631 171.7762 173.2793 177.2202 176.54 172.4077 181.6189 177.7642 181.733 182.5302 181.3958 174.1569 179.213 180.1334 176.1238 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 17 17 11 11 14 14 15 15 27 27 13 13 15 15 8 8 17 17 13 13 19 19 9 9 21 21 6 6 23 23 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 2 2 2 5 5 5 5 5 5 10 10 16 16 16 16 22 22 22 22 20 20 20 20 18 18 18 18 25 25 25 25 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 25 11 11 11 6 17 6 17 6 17 14 21 8 9 8 9 23 24 23 24 9 30 9 30 7 19 7 19 24 26 24 26 21 30 21 30 29 30 29 30 7 29 7 29 26 27 26 27 -135.5077 -19.7312 101.6693 134.8735 -18.319 14.7238 -138.4687 -107.0995 99.7081 28.9657 -69.4874 44.3812 -58.2508 -108.31 149.058 139.5407 34.0206 -62.0717 -167.5919 -19.6491 88.0383 -123.7332 -16.0458 -36.4788 66.6886 -139.5534 -36.3861 1.0877 103.4173 -105.4421 -3.1125 -36.7384 -137.2591 69.1106 -31.4101 36.7723 141.0742 -59.9913 44.3106 -16.0635 82.0019 -122.5198 -24.4544 -49.1038 56.7227 -151.2252 -45.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1067.0376433322 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= 1.20D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 29 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00239 0.00287 0.00330 0.00371 0.00492 0.00610 0.00670 0.00795 0.01006 0.01091 0.01227 0.01395 0.01458 0.01715 0.01762 0.02065 0.02169 0.02302 0.02853 0.03212 0.03726 0.03843 0.04339 0.04725 0.04941 0.05485 0.05684 0.05730 0.05838 0.06006 0.06101 0.06307 0.06466 0.06664 0.06829 0.06846 0.07109 0.07143 0.07201 0.07545 0.07790 0.07889 0.08201 0.08387 0.08549 0.08626 0.08896 0.09411 0.10013 0.10354 0.10597 0.11255 0.11523 0.12514 0.13386 0.15306 0.17497 0.17773 0.21178 0.22028 0.27564 0.34195 0.39975 0.40880 0.43687 0.45458 0.48885 0.49981 0.50039 0.50300 0.50547 0.50792 0.51809 0.52398 0.52816 0.54004 0.54430 0.54929 0.54976 0.55133 0.55418 0.56440 0.61678 -1.24726937e-07 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 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 2.70871 2.68954 2.72365 2.70155 3.43081 1.85542 3.31659 3.38920 1.84936 3.56992 1.82341 3.41620 1.85548 1.83970 1.82482 3.50054 1.85478 1.83135 3.46893 3.51160 1.86030 1.85034 1.85004 3.42358 1.82422 1.85833 3.42387 1.83370 1.85552 1.83386 1.85789 1.88404 1.85067 1.93412 1.87597 1.96582 1.94800 2.11171 1.99681 2.08703 2.05375 1.82421 1.69581 1.80689 1.78627 1.84606 1.62845 1.90763 1.83551 1.79675 1.66188 1.78032 1.56765 1.82217 1.74622 1.60555 1.86973 1.62188 1.83584 1.59122 1.77799 1.79703 1.55019 1.77098 1.80862 3.20055 2.78367 3.07626 3.10159 2.89445 3.10846 2.98309 2.88421 2.95244 3.01321 2.99771 3.18631 3.17984 3.27333 3.25357 3.24205 3.03081 3.20257 3.07643 3.09164 -2.35985 -0.35372 1.76307 2.17895 -0.39646 0.06633 -2.50908 -2.04585 1.66193 0.65581 -1.18191 1.21048 -0.78778 -1.38514 2.89979 2.59143 0.73777 -1.01052 -2.86419 -0.43647 1.29696 -2.28423 -0.55080 -0.84972 0.92838 -2.49120 -0.71310 0.01109 1.62254 -1.78089 -0.16945 -0.95969 -2.59837 0.97907 -0.65960 0.86396 2.65106 -0.70375 1.08335 -0.42366 1.15664 -2.24843 -0.66814 -0.76044 1.02785 -2.61163 -0.82334 -0.00004 0.00000 0.00005 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00014 0.00005 -0.00015 0.00013 -0.00009 0.00017 0.00102 -0.00002 0.00000 -0.00000 0.00049 -0.00003 -0.00000 0.00000 -0.00019 -0.00000 -0.00002 -0.00049 -0.00021 -0.00001 -0.00009 0.00001 -0.00015 0.00000 -0.00001 0.00039 -0.00001 0.00003 0.00000 0.00001 -0.00005 -0.00001 0.00009 -0.00003 -0.00000 -0.00000 0.00010 0.00008 0.00003 -0.00022 -0.00001 -0.00002 -0.00007 0.00010 -0.00022 -0.00004 0.00026 0.00006 -0.00028 -0.00008 0.00005 0.00011 0.00005 0.00029 -0.00010 0.00046 0.00000 -0.00002 -0.00009 -0.00041 0.00004 0.00018 0.00027 -0.00000 -0.00025 -0.00007 -0.00011 -0.00062 0.00026 0.00008 0.00034 0.00003 0.00035 -0.00004 -0.00047 0.00012 0.00021 -0.00038 0.00007 0.00007 0.00025 0.00018 -0.00030 0.00020 0.00006 -0.00000 0.00004 -0.00021 0.00006 -0.00021 0.00006 -0.00017 0.00010 -0.00002 0.00017 0.00016 -0.00004 0.00033 0.00012 -0.00008 -0.00006 -0.00003 -0.00001 0.00022 0.00054 0.00021 0.00053 -0.00004 0.00003 -0.00006 0.00001 -0.00021 -0.00028 -0.00031 -0.00038 -0.00029 -0.00024 -0.00026 -0.00021 -0.00035 -0.00035 -0.00046 -0.00046 0.00015 0.00035 0.00010 0.00031 0.00006 0.00009 -0.00044 -0.00041 -0.00010 -0.00003 0.00010 0.00003 -0.00015 -0.00002 -0.00014 -0.00008 -0.00001 0.00009 0.00001 0.00005 -0.00001 0.00001 -0.00000 -0.00015 -0.00003 -0.00001 0.00029 0.00004 0.00003 0.00001 0.00000 0.00007 0.00001 -0.00002 0.00018 -0.00001 -0.00005 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00005 0.00011 0.00007 -0.00005 -0.00002 -0.00007 0.00004 -0.00005 0.00007 0.00008 0.00012 -0.00011 0.00003 0.00007 0.00005 0.00003 -0.00001 0.00002 -0.00005 0.00007 -0.00004 0.00003 0.00003 0.00012 -0.00002 0.00011 -0.00009 0.00003 0.00010 0.00031 0.00004 0.00010 -0.00009 -0.00012 0.00008 -0.00004 -0.00014 -0.00012 0.00004 -0.00009 -0.00003 -0.00002 0.00017 -0.00037 -0.00006 -0.00021 0.00012 0.00003 0.00010 0.00009 0.00005 -0.00000 -0.00021 -0.00006 -0.00027 -0.00002 -0.00022 -0.00005 -0.00009 0.00028 0.00023 0.00016 0.00010 -0.00015 -0.00019 0.00009 0.00005 0.00013 0.00014 0.00016 0.00017 0.00009 0.00014 0.00004 0.00009 0.00011 0.00013 0.00014 0.00016 0.00011 0.00015 0.00005 0.00009 -0.00015 -0.00007 -0.00017 -0.00010 0.00025 0.00034 0.00027 0.00036 0.00003 0.00002 -0.00000 -0.00002 -0.00010 0.00011 0.00014 -0.00012 -0.00002 -0.00011 0.00003 0.00093 -0.00003 0.00009 0.00000 0.00054 -0.00005 0.00000 0.00000 -0.00034 -0.00003 -0.00003 -0.00020 -0.00017 0.00002 -0.00008 0.00001 -0.00008 0.00001 -0.00003 0.00058 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00010 -0.00005 0.00002 -0.00004 0.00015 0.00018 0.00010 -0.00027 -0.00003 -0.00009 -0.00002 0.00006 -0.00015 0.00004 0.00038 -0.00005 -0.00025 -0.00002 0.00010 0.00014 0.00004 0.00031 -0.00015 0.00053 -0.00004 0.00001 -0.00006 -0.00028 0.00002 0.00029 0.00018 0.00003 -0.00015 0.00023 -0.00007 -0.00052 0.00016 -0.00005 0.00043 -0.00001 0.00020 -0.00015 -0.00044 0.00003 0.00018 -0.00040 0.00024 -0.00030 0.00019 -0.00003 -0.00018 0.00022 0.00016 0.00009 0.00009 -0.00022 -0.00015 -0.00027 -0.00021 -0.00019 -0.00012 -0.00007 0.00008 0.00044 0.00018 0.00048 0.00023 -0.00023 -0.00025 0.00006 0.00004 0.00035 0.00069 0.00036 0.00070 0.00005 0.00016 -0.00002 0.00010 -0.00010 -0.00015 -0.00017 -0.00022 -0.00018 -0.00009 -0.00021 -0.00012 -0.00050 -0.00042 -0.00063 -0.00056 0.00039 0.00069 0.00037 0.00066 0.00009 0.00011 -0.00045 -0.00043 2.70860 2.68965 2.72379 2.70143 3.43079 1.85531 3.31662 3.39013 1.84933 3.57002 1.82342 3.41674 1.85544 1.83971 1.82483 3.50019 1.85475 1.83132 3.46872 3.51143 1.86031 1.85026 1.85005 3.42351 1.82423 1.85831 3.42445 1.83368 1.85551 1.83384 1.85789 1.88402 1.85066 1.93423 1.87592 1.96584 1.94795 2.11186 1.99699 2.08712 2.05348 1.82419 1.69572 1.80687 1.78633 1.84592 1.62849 1.90801 1.83546 1.79650 1.66186 1.78042 1.56779 1.82220 1.74653 1.60540 1.87025 1.62184 1.83585 1.59116 1.77770 1.79705 1.55048 1.77117 1.80865 3.20040 2.78390 3.07619 3.10106 2.89462 3.10841 2.98352 2.88420 2.95265 3.01305 2.99728 3.18634 3.18002 3.27293 3.25380 3.24176 3.03101 3.20254 3.07625 3.09187 -2.35969 -0.35364 1.76316 2.17873 -0.39661 0.06606 -2.50928 -2.04604 1.66180 0.65573 -1.18184 1.21092 -0.78760 -1.38465 2.90002 2.59120 0.73752 -1.01047 -2.86415 -0.43612 1.29765 -2.28387 -0.55010 -0.84967 0.92854 -2.49121 -0.71300 0.01099 1.62239 -1.78106 -0.16967 -0.95987 -2.59845 0.97886 -0.65972 0.86347 2.65064 -0.70438 1.08280 -0.42326 1.15733 -2.24806 -0.66747 -0.76035 1.02796 -2.61207 -0.82376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.001113 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.205811e-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 2 5 5 6 7 7 8 9 9 10 10 10 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 11 6 17 22 18 28 16 16 20 11 14 21 13 15 27 18 17 19 21 30 23 24 25 26 27 29 30 1.4334 1.4232 1.4413 1.4296 1.8155 0.9818 1.7551 1.7935 0.9786 1.8891 0.9649 1.8078 0.9819 0.9735 0.9657 1.8524 0.9815 0.9691 1.8357 1.8583 0.9844 0.9792 0.979 1.8117 0.9653 0.9834 1.8118 0.9704 0.9819 0.9704 0.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 13 15 8 8 9 7 7 13 9 9 21 6 6 23 24 24 26 7 7 29 1 1 1 1 1 1 2 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 11 6 17 17 14 21 21 15 27 27 9 17 17 13 19 19 21 30 30 23 24 24 26 27 27 29 30 30 107.9475 106.0354 110.8172 107.4852 112.6332 111.6121 120.9922 114.4087 119.5777 117.6712 104.5197 97.163 103.5272 102.3457 105.7716 93.3034 109.2991 105.1672 102.9465 95.2185 102.0047 89.8197 104.4024 100.0511 91.991 107.1275 92.9266 105.1857 91.1703 101.8712 102.9625 88.8192 101.4697 103.6264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 18 16 2 12 5 10 22 12 20 5 18 16 2 12 5 10 22 12 6 7 9 11 13 17 21 24 27 30 6 7 9 11 13 17 21 24 27 22 28 20 10 18 16 20 25 25 28 22 28 20 10 18 16 20 25 25 3 1 1 7 1 10 1 1 1 1 3 1 1 7 1 10 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 159.4925 176.2569 177.7078 165.84 178.1015 170.9184 165.2533 169.1625 172.6441 171.7563 182.562 182.1913 187.5479 186.4156 185.7559 173.6529 183.4935 176.2663 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 17 17 11 11 14 14 15 15 27 27 13 13 15 15 8 8 17 17 13 13 19 19 9 9 21 21 6 6 23 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 2 2 2 5 5 5 5 5 5 10 10 16 16 16 16 22 22 22 22 20 20 20 20 18 18 18 18 25 25 25 25 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 11 11 11 6 17 6 17 6 17 14 21 8 9 8 9 23 24 23 24 9 30 9 30 7 19 7 19 24 26 24 26 21 30 21 30 29 30 29 30 7 29 7 29 26 27 26 -135.2095 -20.2669 101.0166 124.8446 -22.7155 3.8006 -143.7595 -117.2185 95.2213 37.5749 -67.7186 69.3552 -45.1364 -79.3626 166.1457 148.4781 42.271 -57.8986 -164.1058 -25.0077 74.3103 -130.8767 -31.5587 -48.6853 53.192 -142.735 -40.8576 0.6354 92.9644 -102.0376 -9.7086 -54.9863 -148.8754 56.0967 -37.7925 49.5013 151.8947 -40.3217 62.0717 -24.2737 66.2704 -128.8256 -38.2815 -43.57 58.8916 -149.6353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0327900752 PCM SMD-Coulomb. 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1.535541 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:.2705,-1.1327,-.3327;-.8552,-2.0182,-.2746;1.4123,-1.8985,-.7006;-.0005,-.2143,-1.4099;.4438,-.4492,.9109;1.3357,-.5506,1.3087;-.3487,2.4844,.233;-1.9684,-.9477,2.9219;-2.943,.4513,1.3582;-3.3419,-1.2777,-1.2822;-2.4491,-1.5535,-1.0093;2.0677,1.8771,-1.4716;1.6164,2.1791,-.654;-3.2009,-.7623,-2.0865;1.4414,1.2283,-1.8265;-1.7082,-.0911,2.562;-.9202,-.2758,2.0016;.4532,2.3709,.7824;.4695,1.4018,.9211;-3.5589,.7575,.6575;-3.5933,.0139,.0216;2.9959,-.4737,1.983;3.0715,.3636,2.4574;3.4003,-.3081,1.1021;3.7489,-.2215,-.6738;3.1087,-.928,-.8542;3.2615,.5896,-.936;-1.728,2.0673,-.9886;-1.214,1.2954,-1.2745;-2.4087,1.6841,-.3916; 0.6230023 0.3514317 0.3339090 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= 401 401 401 401 401 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= 1.18D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -4.11064154e-02 -4.42118131e-01 -9.68674757e-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 0.002847642 0.006847905 -0.001627914 0.000727862 -0.006198631 -0.008385222 -0.009563858 0.001478039 0.004479626 0.007125927 -0.004497955 0.007067501 0.002937199 0.003381750 -0.000188992 -0.000028706 -0.002414308 -0.000215275 0.001560144 -0.001001723 -0.000398838 -0.001397484 -0.000821080 -0.002992747 -0.000942432 0.001824399 -0.000813215 0.002118882 -0.000908613 -0.002875259 -0.004481394 0.003433687 0.000647354 -0.000115128 0.001486582 0.002935735 0.001094073 0.001111121 -0.001059756 0.001198546 -0.001689001 0.003179428 -0.000423392 -0.003675800 -0.001521964 0.003195645 0.001748658 -0.001311296 -0.002586280 -0.000786858 0.004288121 0.001779067 0.002534917 0.001863348 -0.004601951 -0.000969506 -0.003734021 0.003236283 0.000322669 -0.000550389 -0.001097488 -0.002413364 -0.000329587 -0.002007355 0.001182318 -0.001404108 0.002187748 0.002549062 0.000149801 -0.000595862 -0.000511410 0.001246149 -0.001059932 0.002506559 0.001806734 -0.002070878 -0.003094234 -0.002162550 0.001653964 -0.000552178 0.000687815 0.002814698 0.001001247 0.001452168 -0.003847834 -0.002027652 0.001316383 0.000342294 0.000153400 -0.001549030 0.009563858 0.002855707 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59273707156 -1012.59273859110 -0.000001519542 -1012.59273859041 0.000000000689 -1012.59273861115 -0.000000020742 -1012.59273861145 -0.000000000302 -1012.59273861148 -0.000000000025 -1012.59273861 6 1.009315279838e+03 -4.569480495657e+03 1.471061584876e+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) PT25929.600S Tue Aug 1 00:37:20 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 1.158157 -0.507647 -0.503138 -0.519644 -1.094212 0.518717 0.392308 0.305155 0.442068 -0.644022 0.332020 -0.698767 0.392303 0.304722 0.300244 -0.736046 0.420727 -0.765160 0.364577 -0.859009 0.406264 -0.748853 0.313144 0.421563 -0.722634 0.304909 0.418367 -0.712845 0.298071 0.418665 -1.00000 -24.64261 -24.64226 -24.64168 -19.12732 -19.12350 -19.12019 -19.11954 -19.11819 -19.11381 -19.11139 -19.10917 -19.10726 -6.85229 -1.19528 -1.15290 -1.15038 -1.02036 -1.01793 -1.01250 -1.01222 -1.00577 -1.00253 -0.99537 -0.98839 -0.98724 -0.57493 -0.53777 -0.53569 -0.53321 -0.52962 -0.52401 -0.52131 -0.51968 -0.51381 -0.51097 -0.49423 -0.49287 -0.43747 -0.42726 -0.42199 -0.41240 -0.41031 -0.40649 -0.40268 -0.40042 -0.39983 -0.39298 -0.38809 -0.37875 -0.37808 -0.36811 -0.34955 -0.32492 -0.32450 -0.31963 -0.31898 -0.31656 -0.31433 -0.31362 -0.31039 -0.30937 -0.00338 0.01941 0.02745 0.03123 0.06294 0.07645 0.07854 0.08825 0.09024 0.10889 0.11518 0.12718 0.12982 0.13078 0.13830 0.15175 0.15352 0.15501 0.15855 0.16160 0.17129 0.17405 0.17748 0.18187 0.18666 0.19031 0.19725 0.20725 0.20908 0.21649 0.22303 0.22754 0.23189 0.23319 0.23735 0.24140 0.24928 0.25024 0.25663 0.26378 0.26529 0.26693 0.27057 0.27678 0.27783 0.28440 0.28826 0.29278 0.30016 0.31259 0.31289 0.32477 0.32806 0.33515 0.34220 0.35076 0.37052 0.37941 0.38588 0.39930 0.41375 0.42125 0.42570 0.45151 0.45824 0.46827 0.49080 0.49643 0.50042 0.51179 0.52069 0.52846 0.53554 0.53918 0.54480 0.55343 0.55701 0.57292 0.57726 0.58789 0.59299 0.59926 0.60555 0.61535 0.62339 0.62813 0.65275 0.65834 0.67266 0.67977 0.69422 0.73563 0.75600 0.82744 0.94378 0.95077 0.96380 0.97073 0.98368 0.99136 0.99771 1.00094 1.00932 1.01931 1.02561 1.03229 1.03689 1.04326 1.05523 1.06501 1.07143 1.07929 1.08476 1.09178 1.10397 1.10968 1.11576 1.12095 1.12986 1.14653 1.15353 1.18390 1.22131 1.23233 1.25132 1.26835 1.27660 1.27889 1.29193 1.30522 1.31189 1.33042 1.33489 1.34727 1.35012 1.35695 1.36750 1.37186 1.37944 1.38800 1.40706 1.41447 1.41756 1.43066 1.43120 1.43646 1.44547 1.45212 1.46551 1.47242 1.48043 1.49797 1.50789 1.51717 1.52161 1.54020 1.55014 1.55821 1.56573 1.57848 1.58686 1.61553 1.62886 1.65422 1.67515 1.67859 1.68798 1.70288 1.71066 1.72275 1.74693 1.76214 1.77431 1.78301 1.80002 1.80891 1.84289 1.85513 2.00417 2.03696 2.04321 2.04961 2.09115 2.11536 2.14246 2.17032 2.21289 2.21747 2.23737 2.28944 2.30310 2.30760 2.31953 2.34656 2.36478 2.38473 2.40076 2.41308 2.43075 2.46821 2.51585 2.59289 2.61765 2.63024 2.64425 2.67312 2.68243 2.69516 2.71312 2.72740 2.73456 2.74701 2.75628 2.78337 2.80583 2.82233 2.83308 2.88411 3.07406 3.08740 3.09315 3.09791 3.09865 3.10804 3.12420 3.14008 3.14085 3.14593 3.14781 3.15016 3.15770 3.17310 3.17510 3.17831 3.18711 3.20839 3.23171 3.31194 3.32014 3.32696 3.33047 3.35149 3.35911 3.38020 3.41067 3.56818 3.67257 3.69679 3.72031 3.72595 3.72990 3.74583 3.77107 3.79333 3.80962 3.81340 3.82390 3.83291 3.85265 3.86032 3.87980 3.90366 3.90746 3.91989 3.92779 3.93077 3.93477 3.94094 3.94927 3.95351 3.97903 3.99060 4.10434 4.21585 4.22161 4.36003 4.65855 4.66442 5.01135 5.02756 5.03055 5.03979 5.04559 5.05227 5.06150 5.08420 5.17825 5.35322 5.36202 5.39103 5.39863 5.41379 5.41756 5.44692 5.45615 5.49047 5.64692 5.66308 5.67294 5.67834 5.68463 5.70272 5.72458 5.74222 5.75148 6.34912 6.36362 6.41350 6.43944 6.45077 6.51116 6.53336 6.63351 6.68486 14.57338 49.89332 49.89588 49.90588 49.91329 49.92126 49.93058 49.94984 49.96486 49.99877 66.84144 66.85887 66.87407 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 1.201738 -0.481821 -0.500832 -0.557817 -1.067395 0.511426 0.359412 0.315191 0.429168 -0.674137 0.336426 -0.667293 0.362651 0.309765 0.296680 -0.738649 0.404010 -0.774999 0.416318 -0.842502 0.410659 -0.719747 0.313012 0.389298 -0.704095 0.307530 0.382654 -0.747083 0.321538 0.408894 -1.00000 1.20520456e-01 -1.04242444e+00 2.29979044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3063 -2.6496 0.5845 2.7305 -133.4867 -115.8651 -89.9724 9.0596 9.1496 -1.2623 -20.3786 -2.7570 23.1357 9.0596 9.1496 -1.2623 14.0321 -42.2982 -13.5974 7.6012 -4.6064 12.5233 -15.5002 -26.2923 18.0759 35.1275 -3492.0922 -1228.5679 -894.6948 89.3303 140.8669 -16.6082 5.6167 47.7921 -1.3232 -730.5302 -595.3630 -376.7047 19.4717 -27.0653 62.6792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5927386 6.544E-9 1.816E-5 -12.8910396,14.323025,-1.4319853,1.4954692,9.4125129,-8.9338249 C01 [X(B1F3H17O9)] -0.9173976 -0.1079442 -0.5484469 -0.000036788 0.000014130 -0.000085677 0.000008608 0.000026812 0.000036101 -0.000002323 0.000004200 0.000005015 0.000026037 -0.000019016 0.000032692 -0.000027128 0.000000853 0.000023976 0.000032544 -0.000018974 -0.000025190 0.000001556 0.000013063 0.000006673 -0.000006680 0.000011232 0.000007169 0.000018873 -0.000020768 0.000000371 0.000000648 -0.000006150 -0.000009375 -0.000009087 0.000013262 -0.000008833 0.000008417 -0.000011524 -0.000025291 -0.000011325 -0.000015595 0.000015225 -0.000011289 0.000004619 -0.000008523 0.000005890 0.000004154 0.000007199 0.000018839 0.000016105 -0.000018898 -0.000004505 0.000002029 0.000022623 -0.000009684 -0.000037634 -0.000001802 0.000014797 0.000011778 0.000002591 -0.000013300 0.000017438 0.000002618 -0.000014479 -0.000002043 0.000007567 0.000011717 0.000005732 0.000016039 0.000005024 0.000014151 0.000009756 0.000007836 0.000018235 -0.000018684 0.000016801 -0.000025913 0.000004446 0.000004378 0.000010526 0.000009629 -0.000029382 0.000005683 -0.000002976 -0.000029450 -0.000007740 -0.000009206 0.000019155 -0.000017379 -0.000005584 0.000004302 -0.000011269 0.000010347 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:-1.0351,-.5107,-.1163;-1.105,-1.3141,-1.3012;-2.3242,-.5058,.4869;-.1404,-1.1994,.7795;-.5654,.8047,-.4213;-1.1603,1.527,-.1239;2.2785,.8618,.8448;.445,1.0718,-3.4245;2.1338,-.1903,-2.4721;.9279,-3.0919,-1.9753;.189,-2.5284,-1.6851;.3672,.4697,3.1485;.8831,1.0079,2.5101;1.2583,-3.4955,-1.1626;.1971,-.3413,2.646;.9892,1.1991,-2.6379;.3767,1.0721,-1.8777;1.7274,1.6578,.9876;.9292,1.4502,.46;2.7328,-.9519,-2.313;2.1399,-1.7309,-2.3071;-2.0515,2.908,.5938;-1.4077,3.609,.7548;-2.1596,2.4537,1.4592;-2.3089,1.226,2.7833;-2.5163,.529,2.1409;-1.3681,1.0503,3.0029;2.7243,-.9365,.4758;1.7944,-1.1752,.6179;2.8119,-.9192,-.5033; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF81 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:-1.0351,-.5107,-.1163;-1.105,-1.3141,-1.3012;-2.3242,-.5058,.4869;-.1404,-1.1994,.7795;-.5654,.8047,-.4213;-1.1603,1.527,-.1239;2.2785,.8618,.8448;.445,1.0718,-3.4245;2.1338,-.1903,-2.4721;.9279,-3.0919,-1.9753;.189,-2.5284,-1.6851;.3672,.4697,3.1485;.8831,1.0079,2.5101;1.2583,-3.4955,-1.1626;.1971,-.3413,2.646;.9892,1.1991,-2.6379;.3767,1.0721,-1.8777;1.7274,1.6578,.9876;.9292,1.4502,.46;2.7328,-.9519,-2.313;2.1399,-1.7309,-2.3071;-2.0515,2.908,.5938;-1.4077,3.609,.7548;-2.1596,2.4537,1.4592;-2.3089,1.226,2.7833;-2.5163,.529,2.1409;-1.3681,1.0503,3.0029;2.7243,-.9365,.4758;1.7944,-1.1752,.6179;2.8119,-.9192,-.5033; Optimization acidity/ CONF81 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/CONF81/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 2 5 5 6 7 7 8 9 9 10 10 10 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 11 6 17 22 18 28 16 16 20 11 14 21 13 15 27 18 17 19 21 30 23 24 25 26 27 29 30 1.4334 1.4232 1.4413 1.4296 1.8155 0.9818 1.7551 1.7935 0.9786 1.8891 0.9649 1.8078 0.9819 0.9735 0.9657 1.8524 0.9815 0.9691 1.8357 1.8583 0.9844 0.9792 0.979 1.8117 0.9653 0.9834 1.8118 0.9704 0.9819 0.9704 0.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 13 15 8 8 9 7 7 13 9 9 21 6 6 23 24 24 26 7 7 29 1 1 1 1 1 1 2 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 11 6 17 17 14 21 21 15 27 27 9 17 17 13 19 19 21 30 30 23 24 24 26 27 27 29 30 30 107.9475 106.0354 110.8172 107.4852 112.6332 111.6121 120.9922 114.4087 119.5777 117.6712 104.5197 97.163 103.5272 102.3457 105.7716 93.3034 109.2991 105.1672 102.9465 95.2185 102.0047 89.8197 104.4024 100.0511 91.991 107.1275 92.9266 105.1857 91.1703 101.8712 102.9625 88.8192 101.4697 103.6264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 18 16 2 12 5 10 22 12 20 5 18 16 2 12 5 10 22 12 20 6 7 9 11 13 17 21 24 27 30 6 7 9 11 13 17 21 24 27 30 22 28 20 10 18 16 20 25 25 28 22 28 20 10 18 16 20 25 25 28 3 1 1 7 1 10 1 1 1 1 3 1 1 7 1 10 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 159.4925 176.2569 177.7078 165.84 178.1015 170.9184 165.2533 169.1625 172.6441 171.7563 182.562 182.1913 187.5479 186.4156 185.7559 173.6529 183.4935 176.2663 177.138 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 17 17 11 11 14 14 15 15 27 27 13 13 15 15 8 8 17 17 13 13 19 19 9 9 21 21 6 6 23 23 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 2 2 2 5 5 5 5 5 5 10 10 16 16 16 16 22 22 22 22 20 20 20 20 18 18 18 18 25 25 25 25 20 20 20 20 28 28 28 28 28 28 28 28 25 25 25 25 11 11 11 6 17 6 17 6 17 14 21 8 9 8 9 23 24 23 24 9 30 9 30 7 19 7 19 24 26 24 26 21 30 21 30 29 30 29 30 7 29 7 29 26 27 26 27 -135.2095 -20.2669 101.0166 124.8446 -22.7155 3.8006 -143.7595 -117.2185 95.2213 37.5749 -67.7186 69.3552 -45.1364 -79.3626 166.1457 148.4781 42.271 -57.8986 -164.1058 -25.0077 74.3103 -130.8767 -31.5587 -48.6853 53.192 -142.735 -40.8576 0.6354 92.9644 -102.0376 -9.7086 -54.9863 -148.8754 56.0967 -37.7925 49.5013 151.8947 -40.3217 62.0717 -24.2737 66.2704 -128.8256 -38.2815 -43.57 58.8916 -149.6353 -47.1737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00091 0.00103 0.00158 0.00180 0.00242 0.00274 0.00338 0.00391 0.00413 0.00457 0.00557 0.00595 0.00711 0.00746 0.00804 0.00846 0.00916 0.00984 0.01035 0.01092 0.01162 0.01183 0.01253 0.01321 0.01380 0.01439 0.01493 0.01507 0.01622 0.01632 0.01671 0.01694 0.01773 0.01835 0.01911 0.01926 0.01977 0.02058 0.02414 0.02424 0.02776 0.03088 0.03180 0.04346 0.05307 0.05499 0.05862 0.06162 0.06376 0.06655 0.06840 0.07248 0.07744 0.08120 0.08633 0.09592 0.10913 0.12724 0.15751 0.18430 0.21558 0.23091 0.23518 0.26847 0.37435 0.40073 0.44054 0.44742 0.45306 0.45645 0.46158 0.46496 0.46920 0.47263 0.48186 0.49105 0.49823 0.50030 0.50957 0.51680 0.52477 0.52668 0.52724 Angle between quadratic step and forces= 66.03 degrees. 1 2 0.00105370 0.00000085 0.00000055 0.00000015 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 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 2.70871 2.68954 2.72365 2.70155 3.43081 1.85542 3.31659 3.38920 1.84936 3.56992 1.82341 3.41620 1.85548 1.83970 1.82482 3.50054 1.85478 1.83135 3.46893 3.51160 1.86030 1.85034 1.85004 3.42358 1.82422 1.85833 3.42387 1.83370 1.85552 1.83386 1.85789 1.88404 1.85067 1.93412 1.87597 1.96582 1.94800 2.11171 1.99681 2.08703 2.05375 1.82421 1.69581 1.80689 1.78627 1.84606 1.62845 1.90763 1.83551 1.79675 1.66188 1.78032 1.56765 1.82217 1.74622 1.60555 1.86973 1.62188 1.83584 1.59122 1.77799 1.79703 1.55019 1.77098 1.80862 3.20055 2.78367 3.07626 3.10159 2.89445 3.10846 2.98309 2.88421 2.95244 3.01321 2.99771 3.18631 3.17984 3.27333 3.25357 3.24205 3.03081 3.20257 3.07643 3.09164 -2.35985 -0.35372 1.76307 2.17895 -0.39646 0.06633 -2.50908 -2.04585 1.66193 0.65581 -1.18191 1.21048 -0.78778 -1.38514 2.89979 2.59143 0.73777 -1.01052 -2.86419 -0.43647 1.29696 -2.28423 -0.55080 -0.84972 0.92838 -2.49120 -0.71310 0.01109 1.62254 -1.78089 -0.16945 -0.95969 -2.59837 0.97907 -0.65960 0.86396 2.65106 -0.70375 1.08335 -0.42366 1.15664 -2.24843 -0.66814 -0.76044 1.02785 -2.61163 -0.82334 -0.00004 0.00000 0.00005 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00001 0.00028 -0.00005 -0.00041 -0.00015 -0.00047 0.00104 -0.00004 0.00013 0.00001 0.00109 -0.00011 0.00002 -0.00000 -0.00074 -0.00004 -0.00003 0.00074 -0.00023 0.00007 -0.00005 0.00004 -0.00012 0.00000 -0.00012 0.00159 -0.00003 -0.00010 -0.00005 -0.00002 0.00006 0.00000 0.00009 -0.00007 0.00004 -0.00013 0.00067 0.00029 0.00081 -0.00153 -0.00005 -0.00052 -0.00022 -0.00002 0.00008 0.00024 0.00144 -0.00020 -0.00133 0.00024 0.00010 0.00016 0.00007 0.00128 -0.00022 0.00190 -0.00021 0.00003 -0.00019 -0.00003 -0.00003 0.00077 -0.00074 0.00002 -0.00024 0.00017 -0.00039 -0.00042 0.00004 0.00022 0.00076 -0.00025 -0.00025 -0.00017 -0.00018 -0.00030 0.00036 -0.00065 0.00033 -0.00102 -0.00003 -0.00003 -0.00013 -0.00005 -0.00086 -0.00091 -0.00101 -0.00064 0.00063 -0.00081 0.00046 -0.00066 0.00061 0.00022 0.00070 0.00043 -0.00048 0.00154 0.00063 0.00056 0.00040 0.00002 -0.00014 -0.00050 0.00080 -0.00035 0.00095 0.00041 0.00051 0.00018 0.00028 -0.00012 -0.00036 -0.00015 -0.00039 0.00097 0.00095 0.00061 0.00059 -0.00047 -0.00021 -0.00062 -0.00037 0.00006 0.00072 -0.00002 0.00065 0.00009 0.00002 -0.00180 -0.00188 -0.00027 0.00001 0.00028 -0.00005 -0.00041 -0.00015 -0.00047 0.00104 -0.00004 0.00013 0.00001 0.00109 -0.00011 0.00002 -0.00000 -0.00074 -0.00004 -0.00003 0.00074 -0.00023 0.00007 -0.00005 0.00004 -0.00012 0.00000 -0.00012 0.00159 -0.00003 -0.00010 -0.00005 -0.00002 0.00006 0.00000 0.00009 -0.00007 0.00004 -0.00013 0.00067 0.00029 0.00081 -0.00153 -0.00005 -0.00052 -0.00022 -0.00002 0.00008 0.00024 0.00144 -0.00019 -0.00133 0.00024 0.00010 0.00016 0.00007 0.00128 -0.00022 0.00190 -0.00021 0.00003 -0.00019 -0.00003 -0.00003 0.00077 -0.00074 0.00002 -0.00024 0.00017 -0.00039 -0.00042 0.00004 0.00022 0.00076 -0.00025 -0.00025 -0.00017 -0.00018 -0.00030 0.00036 -0.00065 0.00033 -0.00102 -0.00003 -0.00003 -0.00013 -0.00005 -0.00086 -0.00091 -0.00101 -0.00064 0.00063 -0.00081 0.00046 -0.00066 0.00061 0.00022 0.00070 0.00043 -0.00048 0.00154 0.00063 0.00056 0.00040 0.00002 -0.00014 -0.00050 0.00080 -0.00035 0.00095 0.00041 0.00051 0.00018 0.00028 -0.00012 -0.00036 -0.00015 -0.00039 0.00097 0.00095 0.00061 0.00059 -0.00047 -0.00021 -0.00062 -0.00037 0.00006 0.00072 -0.00002 0.00065 0.00009 0.00002 -0.00180 -0.00188 2.70844 2.68955 2.72392 2.70151 3.43040 1.85526 3.31612 3.39024 1.84933 3.57005 1.82342 3.41729 1.85537 1.83972 1.82482 3.49980 1.85474 1.83132 3.46967 3.51137 1.86037 1.85029 1.85008 3.42346 1.82422 1.85821 3.42546 1.83368 1.85543 1.83381 1.85787 1.88410 1.85067 1.93422 1.87590 1.96586 1.94787 2.11239 1.99710 2.08783 2.05222 1.82416 1.69529 1.80667 1.78625 1.84614 1.62869 1.90907 1.83532 1.79542 1.66212 1.78041 1.56781 1.82223 1.74750 1.60533 1.87163 1.62167 1.83587 1.59103 1.77796 1.79701 1.55096 1.77024 1.80864 3.20030 2.78384 3.07588 3.10117 2.89450 3.10867 2.98385 2.88396 2.95220 3.01304 2.99754 3.18600 3.18019 3.27268 3.25390 3.24103 3.03078 3.20253 3.07629 3.09159 -2.36071 -0.35463 1.76206 2.17831 -0.39583 0.06552 -2.50862 -2.04651 1.66254 0.65603 -1.18121 1.21090 -0.78826 -1.38360 2.90042 2.59199 0.73817 -1.01051 -2.86433 -0.43697 1.29776 -2.28458 -0.54985 -0.84930 0.92889 -2.49102 -0.71282 0.01097 1.62217 -1.78104 -0.16984 -0.95872 -2.59741 0.97968 -0.65901 0.86350 2.65085 -0.70437 1.08298 -0.42360 1.15735 -2.24845 -0.66749 -0.76035 1.02787 -2.61343 -0.82521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.003885 0.001054 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.702151e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1076.5346420716 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) -0.0339547802 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433387 0.000000 1.423243 2.310300 0.000000 1.441292 2.296361 2.309895 0.000000 1.429601 2.356874 2.373896 2.374639 0.000000 2.041537 3.075907 2.420765 3.047908 0.981846 0.000000 3.713146 4.559426 4.814896 3.178673 3.113559 3.634056 0.000000 3.954622 3.550097 5.045405 4.814028 3.179856 3.698306 4.651126 0.000000 3.961641 3.622661 5.359961 4.094342 3.532956 4.394773 3.482809 2.313462 0.000000 3.737922 2.783405 4.829756 3.508847 4.452907 5.396514 5.040751 4.435091 3.181275 0.000000 2.833841 1.815509 3.889022 2.819393 3.643577 4.550152 4.718034 4.006580 3.141422 0.973529 0.000000 3.685989 5.014968 3.908869 2.942054 3.704768 3.762982 3.018897 6.600958 5.928569 6.265230 5.690685 0.000000 3.589311 4.885734 4.082989 2.985713 3.275990 3.373823 2.177540 5.951029 5.274681 6.076944 5.530495 0.981508 0.000000 3.906869 3.219098 4.949094 3.316683 4.729368 5.670431 4.904743 5.161176 3.661356 0.965656 1.533505 5.924763 5.823241 0.000000 3.029363 4.268779 3.323463 2.081798 3.361923 3.606286 3.003947 6.237665 5.474342 5.427370 4.851955 0.969109 1.519631 5.057738 0.000000 3.657754 3.533840 4.863023 4.325184 2.735969 3.323757 3.729005 0.964909 1.807775 4.342262 3.929637 5.865231 5.152578 4.928237 5.560473 0.000000 2.756981 2.867374 3.921211 3.533853 1.755063 2.375871 3.327668 1.548287 2.243783 4.201502 3.610556 5.062180 4.417348 4.706552 4.742719 0.984427 0.000000 3.681370 4.700419 4.620325 3.419905 2.823114 3.097023 0.978640 4.631922 3.943406 5.654919 5.199458 2.816226 1.858261 5.603573 3.014669 3.728240 3.221429 0.000000 2.834658 3.857604 3.796136 2.875116 1.851227 2.170850 1.521544 3.932783 3.569276 5.153770 4.580195 2.916344 2.097721 5.215439 2.919503 3.108624 2.431665 0.979157 0.000000 4.383735 3.985376 5.797537 4.228505 4.188342 5.108099 3.669823 3.250354 0.981879 2.819838 3.057878 6.119225 5.524874 3.157111 5.603022 2.787892 3.136445 4.326117 4.088094 0.000000 4.045862 3.422634 5.406956 3.874196 4.159807 5.125522 4.083597 3.460706 1.549425 1.852403 2.197474 6.143983 5.682044 2.280506 5.498925 3.165160 3.339185 4.744312 4.386554 0.979000 0.000000 3.636569 4.723718 3.426324 4.534058 2.768179 1.793487 4.795766 5.074477 6.042862 7.174679 6.306139 4.280444 3.986765 7.419200 4.452585 4.754963 3.921065 3.999834 3.320781 6.799820 6.892180 0.000000 4.227230 5.343827 4.224130 4.972679 3.155464 2.273368 4.598219 5.228405 6.114753 7.603354 6.794869 4.328418 3.885119 7.826753 4.664381 4.802407 4.068161 3.700067 3.195055 6.881629 7.104588 0.965334 0.000000 3.540353 4.788411 3.119444 4.228966 2.965944 2.088958 4.754833 5.704699 6.393688 7.216792 6.342193 3.629682 3.528775 7.344977 3.843711 5.317391 4.413191 3.995591 3.397899 7.054266 7.083859 0.983388 1.547984 0.000000 3.611996 4.958408 2.876277 3.821036 3.672433 3.140416 4.993479 6.792971 7.025911 7.194867 6.348367 2.804797 3.211040 7.112546 2.958932 6.345650 5.381559 4.438794 3.991611 7.492289 7.378845 2.772984 3.256622 1.811836 0.000000 2.893029 4.151780 1.960431 3.238135 3.232083 2.822065 4.978004 6.327447 6.589415 6.474290 5.595007 3.055061 3.452698 6.430970 2.893957 5.964329 4.981259 4.540169 3.942676 7.041494 6.824318 2.875573 3.554752 2.072716 0.970354 0.000000 3.503866 4.917918 3.108989 3.392945 3.525580 3.169804 4.241564 6.678252 6.616547 6.871147 6.099928 1.835676 2.304886 6.701825 2.124594 6.115330 5.183156 3.743369 3.450165 7.006084 6.945316 3.117993 3.406205 2.231327 0.981899 1.527468 0.000000 3.829422 4.238306 5.066777 2.892678 3.828608 4.638755 1.889122 4.943707 3.097640 3.725632 3.691977 3.831023 3.362922 3.373653 3.383875 4.155227 3.883862 2.825979 2.986453 2.788804 2.952402 6.132066 6.149204 6.025985 5.944243 5.690652 5.204001 0.000000 2.997767 3.479775 4.174677 1.941698 3.250892 4.072110 2.105938 4.817735 3.260874 3.339092 3.116446 3.338636 3.029301 2.973482 2.712901 4.109176 3.645289 2.857764 2.768737 3.085536 2.997280 5.609267 5.758510 5.432340 5.224161 4.879107 4.543426 0.970438 0.000000 3.887911 4.016748 5.246955 3.231125 3.792703 4.680372 2.296523 4.254350 2.206171 3.230585 3.296270 4.608849 4.063841 3.079821 4.133903 3.516489 3.432851 3.168605 3.175960 1.811682 2.088988 6.285214 6.316065 6.320087 6.451863 6.121961 5.800458 0.983153 1.535541 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:.2705,-1.1327,-.3327;-.8552,-2.0182,-.2746;1.4123,-1.8985,-.7006;-.0005,-.2143,-1.4099;.4438,-.4492,.9109;1.3357,-.5506,1.3087;-.3487,2.4844,.233;-1.9684,-.9477,2.9219;-2.943,.4513,1.3582;-3.3419,-1.2777,-1.2822;-2.4491,-1.5535,-1.0093;2.0677,1.8771,-1.4716;1.6164,2.1791,-.654;-3.2009,-.7623,-2.0865;1.4414,1.2283,-1.8265;-1.7082,-.0911,2.562;-.9202,-.2758,2.0016;.4532,2.3709,.7824;.4695,1.4018,.9211;-3.5589,.7575,.6575;-3.5933,.0139,.0216;2.9959,-.4737,1.983;3.0715,.3636,2.4574;3.4003,-.3081,1.1021;3.7489,-.2215,-.6738;3.1087,-.928,-.8542;3.2615,.5896,-.936;-1.728,2.0673,-.9886;-1.214,1.2954,-1.2745;-2.4087,1.6841,-.3916; 0.6230023 0.3514317 0.3339090 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= 1.18D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59273861150 -1012.59273861 1 1.009315287650e+03 -4.569480531092e+03 1.471061612499e+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= 850000000 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= 4.59D+01 1.21D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.58D+00 1.76D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.90D-02 1.90D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.04D-04 9.85D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.98D-07 4.45D-05. 61 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.97D-10 1.50D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.59D-13 5.90D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.09D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 522 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.593 -1.023 114.643 0.075 -0.210 119.397 112.772 -0.904 109.057 -0.056 -0.097 111.192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9662S Tue Aug 1 00:57:29 2023 -24.64261 -24.64226 -24.64168 -19.12732 -19.12350 -19.12019 -19.11954 -19.11819 -19.11381 -19.11138 -19.10917 -19.10726 -6.85229 -1.19528 -1.15290 -1.15038 -1.02036 -1.01793 -1.01250 -1.01222 -1.00577 -1.00253 -0.99537 -0.98839 -0.98724 -0.57493 -0.53777 -0.53569 -0.53321 -0.52962 -0.52401 -0.52131 -0.51968 -0.51381 -0.51097 -0.49423 -0.49287 -0.43747 -0.42726 -0.42199 -0.41240 -0.41031 -0.40649 -0.40268 -0.40042 -0.39983 -0.39298 -0.38809 -0.37875 -0.37808 -0.36811 -0.34955 -0.32492 -0.32450 -0.31963 -0.31898 -0.31656 -0.31433 -0.31362 -0.31039 -0.30937 -0.00338 0.01941 0.02745 0.03123 0.06294 0.07645 0.07854 0.08825 0.09024 0.10889 0.11518 0.12718 0.12982 0.13078 0.13830 0.15175 0.15352 0.15501 0.15855 0.16160 0.17129 0.17405 0.17748 0.18187 0.18666 0.19031 0.19725 0.20725 0.20908 0.21649 0.22303 0.22754 0.23189 0.23319 0.23735 0.24140 0.24928 0.25024 0.25663 0.26378 0.26529 0.26693 0.27057 0.27678 0.27783 0.28440 0.28826 0.29278 0.30016 0.31259 0.31289 0.32477 0.32806 0.33515 0.34220 0.35076 0.37052 0.37941 0.38588 0.39930 0.41375 0.42125 0.42570 0.45151 0.45824 0.46827 0.49080 0.49643 0.50042 0.51179 0.52069 0.52846 0.53554 0.53918 0.54480 0.55343 0.55701 0.57292 0.57726 0.58789 0.59299 0.59926 0.60555 0.61535 0.62339 0.62813 0.65275 0.65834 0.67266 0.67977 0.69422 0.73563 0.75600 0.82744 0.94378 0.95077 0.96380 0.97073 0.98368 0.99136 0.99771 1.00094 1.00932 1.01931 1.02561 1.03229 1.03689 1.04326 1.05523 1.06501 1.07143 1.07929 1.08476 1.09178 1.10397 1.10968 1.11576 1.12095 1.12986 1.14653 1.15353 1.18390 1.22131 1.23233 1.25132 1.26835 1.27660 1.27889 1.29193 1.30522 1.31189 1.33042 1.33489 1.34727 1.35012 1.35695 1.36750 1.37186 1.37944 1.38800 1.40706 1.41447 1.41756 1.43065 1.43120 1.43646 1.44547 1.45212 1.46551 1.47242 1.48043 1.49797 1.50789 1.51717 1.52161 1.54020 1.55014 1.55821 1.56573 1.57848 1.58686 1.61553 1.62886 1.65422 1.67515 1.67859 1.68798 1.70288 1.71066 1.72275 1.74693 1.76214 1.77431 1.78301 1.80002 1.80891 1.84289 1.85513 2.00417 2.03696 2.04321 2.04961 2.09115 2.11536 2.14246 2.17032 2.21289 2.21747 2.23737 2.28944 2.30310 2.30760 2.31953 2.34656 2.36478 2.38473 2.40076 2.41308 2.43075 2.46821 2.51585 2.59289 2.61765 2.63024 2.64425 2.67312 2.68243 2.69516 2.71312 2.72740 2.73456 2.74701 2.75628 2.78337 2.80583 2.82233 2.83308 2.88411 3.07406 3.08740 3.09315 3.09791 3.09865 3.10804 3.12420 3.14008 3.14085 3.14593 3.14781 3.15016 3.15770 3.17310 3.17510 3.17831 3.18711 3.20839 3.23171 3.31194 3.32014 3.32696 3.33047 3.35149 3.35911 3.38020 3.41067 3.56818 3.67257 3.69679 3.72031 3.72595 3.72990 3.74583 3.77107 3.79333 3.80962 3.81340 3.82390 3.83291 3.85265 3.86032 3.87980 3.90366 3.90746 3.91989 3.92779 3.93077 3.93477 3.94094 3.94927 3.95351 3.97903 3.99060 4.10434 4.21585 4.22161 4.36003 4.65855 4.66442 5.01135 5.02756 5.03055 5.03979 5.04559 5.05227 5.06150 5.08420 5.17825 5.35322 5.36202 5.39103 5.39863 5.41379 5.41756 5.44692 5.45615 5.49047 5.64692 5.66308 5.67294 5.67834 5.68463 5.70272 5.72458 5.74222 5.75148 6.34912 6.36362 6.41350 6.43944 6.45077 6.51116 6.53336 6.63351 6.68486 14.57338 49.89332 49.89588 49.90588 49.91329 49.92126 49.93058 49.94984 49.96486 49.99877 66.84144 66.85887 66.87407 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 1.201738 -0.481821 -0.500832 -0.557817 -1.067395 0.511426 0.359412 0.315191 0.429168 -0.674137 0.336426 -0.667294 0.362651 0.309765 0.296680 -0.738649 0.404010 -0.774998 0.416318 -0.842502 0.410659 -0.719747 0.313012 0.389298 -0.704095 0.307530 0.382654 -0.747084 0.321538 0.408894 -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 1.201738 -0.481821 -0.500832 -0.557817 -0.555969 -0.027945 -0.007962 -0.019448 0.000731 -0.002675 -0.017437 -0.013912 -0.016652 -1.00000 1.20520274e-01 -1.04242426e+00 2.29979359e-01 1.21593291e+02 -1.02331143e+00 1.14642888e+02 7.47666342e-02 -2.09863044e-01 1.19397486e+02 -9.6972 -0.0011 0.0005 0.0005 6.3174 10.8740 27.3936 38.8026 42.3568 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 26.8564 38.5174 42.3233 48.0594 55.9093 58.5574 62.6358 69.6750 79.4126 87.3734 107.6663 119.2552 133.1020 152.8577 162.8783 166.6110 180.9797 187.0291 198.1338 201.0802 206.0385 219.7448 228.9876 233.1583 235.6087 255.9572 277.6496 283.5036 334.4606 360.2306 373.8111 384.1660 392.9519 415.9217 428.9942 473.6370 495.9206 502.3075 506.7632 517.4220 526.3533 552.2124 575.0248 603.7286 629.9088 634.5522 650.2725 704.3969 719.0888 739.7606 750.8954 765.5156 790.9011 825.2253 842.3915 896.8589 926.4342 1060.6748 1240.9374 1600.2812 1607.6447 1625.9349 1652.7363 1654.8891 1657.9508 1662.8747 1666.6595 3374.7257 3398.8104 3413.5269 3446.6822 3452.6552 3474.0262 3492.7125 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5927386 1.437E-9 1.815E-5 0.2229904 0.2497165 -1012.3430221 -1012.3420779 -1012.4265949 -12.8910403,14.3230268,-1.4319865,1.4954713,9.4125128,-8.9338244 C01 [X(B1F3H17O9)] -0.9173973 -0.107944 -0.5484471 2.2595772 0.0383667 -0.0277527 0.0325116 2.5524592 -0.034179 -0.0127368 0.0477911 2.269055 -0.6879991 0.0822868 0.0303436 0.0646664 -1.0187004 -0.4150652 0.002723 -0.419394 -1.105112 -1.226995 -0.0181771 0.3338333 -0.0170962 -0.6813572 -0.0442721 0.3248799 -0.0656469 -0.8264762 -1.0270801 0.2070288 -0.2853188 0.2120296 -0.8307466 0.2047063 -0.2930861 0.162383 -0.9611189 -1.2091062 -0.1302074 0.0996801 -0.1293246 -1.7247117 -0.0169175 0.0918427 0.0279079 -1.2018603 0.5334122 -0.2647909 -0.0885437 -0.3016463 0.8398196 0.2220739 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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:-1.0351,-.5107,-.1163;-1.105,-1.3141,-1.3012;-2.3242,-.5058,.4869;-.1404,-1.1994,.7795;-.5654,.8047,-.4213;-1.1603,1.527,-.1239;2.2785,.8618,.8448;.445,1.0718,-3.4245;2.1338,-.1903,-2.4721;.9279,-3.0919,-1.9753;.189,-2.5284,-1.6851;.3672,.4697,3.1485;.8831,1.0079,2.5101;1.2583,-3.4955,-1.1626;.1971,-.3413,2.646;.9892,1.1991,-2.6379;.3767,1.0721,-1.8777;1.7274,1.6578,.9876;.9292,1.4502,.46;2.7328,-.9519,-2.313;2.1399,-1.7309,-2.3071;-2.0515,2.908,.5938;-1.4077,3.609,.7548;-2.1596,2.4537,1.4592;-2.3089,1.226,2.7833;-2.5163,.529,2.1409;-1.3681,1.0503,3.0029;2.7243,-.9365,.4758;1.7944,-1.1752,.6179;2.8119,-.9192,-.5033; 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:-1.0351,-.5107,-.1163;-1.105,-1.3141,-1.3012;-2.3242,-.5058,.4869;-.1404,-1.1994,.7795;-.5654,.8047,-.4213;-1.1603,1.527,-.1239;2.2785,.8618,.8448;.445,1.0718,-3.4245;2.1338,-.1903,-2.4721;.9279,-3.0919,-1.9753;.189,-2.5284,-1.6851;.3672,.4697,3.1485;.8831,1.0079,2.5101;1.2583,-3.4955,-1.1626;.1971,-.3413,2.646;.9892,1.1991,-2.6379;.3767,1.0721,-1.8777;1.7274,1.6578,.9876;.9292,1.4502,.46;2.7328,-.9519,-2.313;2.1399,-1.7309,-2.3071;-2.0515,2.908,.5938;-1.4077,3.609,.7548;-2.1596,2.4537,1.4592;-2.3089,1.226,2.7833;-2.5163,.529,2.1409;-1.3681,1.0503,3.0029;2.7243,-.9365,.4758;1.7944,-1.1752,.6179;2.8119,-.9192,-.5033; 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/ CONF81 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 1076.5346420716 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) -0.0339547802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433387 0.000000 1.423243 2.310300 0.000000 1.441292 2.296361 2.309895 0.000000 1.429601 2.356874 2.373896 2.374639 0.000000 2.041537 3.075907 2.420765 3.047908 0.981846 0.000000 3.713146 4.559426 4.814896 3.178673 3.113559 3.634056 0.000000 3.954622 3.550097 5.045405 4.814028 3.179856 3.698306 4.651126 0.000000 3.961641 3.622661 5.359961 4.094342 3.532956 4.394773 3.482809 2.313462 0.000000 3.737922 2.783405 4.829756 3.508847 4.452907 5.396514 5.040751 4.435091 3.181275 0.000000 2.833841 1.815509 3.889022 2.819393 3.643577 4.550152 4.718034 4.006580 3.141422 0.973529 0.000000 3.685989 5.014968 3.908869 2.942054 3.704768 3.762982 3.018897 6.600958 5.928569 6.265230 5.690685 0.000000 3.589311 4.885734 4.082989 2.985713 3.275990 3.373823 2.177540 5.951029 5.274681 6.076944 5.530495 0.981508 0.000000 3.906869 3.219098 4.949094 3.316683 4.729368 5.670431 4.904743 5.161176 3.661356 0.965656 1.533505 5.924763 5.823241 0.000000 3.029363 4.268779 3.323463 2.081798 3.361923 3.606286 3.003947 6.237665 5.474342 5.427370 4.851955 0.969109 1.519631 5.057738 0.000000 3.657754 3.533840 4.863023 4.325184 2.735969 3.323757 3.729005 0.964909 1.807775 4.342262 3.929637 5.865231 5.152578 4.928237 5.560473 0.000000 2.756981 2.867374 3.921211 3.533853 1.755063 2.375871 3.327668 1.548287 2.243783 4.201502 3.610556 5.062180 4.417348 4.706552 4.742719 0.984427 0.000000 3.681370 4.700419 4.620325 3.419905 2.823114 3.097023 0.978640 4.631922 3.943406 5.654919 5.199458 2.816226 1.858261 5.603573 3.014669 3.728240 3.221429 0.000000 2.834658 3.857604 3.796136 2.875116 1.851227 2.170850 1.521544 3.932783 3.569276 5.153770 4.580195 2.916344 2.097721 5.215439 2.919503 3.108624 2.431665 0.979157 0.000000 4.383735 3.985376 5.797537 4.228505 4.188342 5.108099 3.669823 3.250354 0.981879 2.819838 3.057878 6.119225 5.524874 3.157111 5.603022 2.787892 3.136445 4.326117 4.088094 0.000000 4.045862 3.422634 5.406956 3.874196 4.159807 5.125522 4.083597 3.460706 1.549425 1.852403 2.197474 6.143983 5.682044 2.280506 5.498925 3.165160 3.339185 4.744312 4.386554 0.979000 0.000000 3.636569 4.723718 3.426324 4.534058 2.768179 1.793487 4.795766 5.074477 6.042862 7.174679 6.306139 4.280444 3.986765 7.419200 4.452585 4.754963 3.921065 3.999834 3.320781 6.799820 6.892180 0.000000 4.227230 5.343827 4.224130 4.972679 3.155464 2.273368 4.598219 5.228405 6.114753 7.603354 6.794869 4.328418 3.885119 7.826753 4.664381 4.802407 4.068161 3.700067 3.195055 6.881629 7.104588 0.965334 0.000000 3.540353 4.788411 3.119444 4.228966 2.965944 2.088958 4.754833 5.704699 6.393688 7.216792 6.342193 3.629682 3.528775 7.344977 3.843711 5.317391 4.413191 3.995591 3.397899 7.054266 7.083859 0.983388 1.547984 0.000000 3.611996 4.958408 2.876277 3.821036 3.672433 3.140416 4.993479 6.792971 7.025911 7.194867 6.348367 2.804797 3.211040 7.112546 2.958932 6.345650 5.381559 4.438794 3.991611 7.492289 7.378845 2.772984 3.256622 1.811836 0.000000 2.893029 4.151780 1.960431 3.238135 3.232083 2.822065 4.978004 6.327447 6.589415 6.474290 5.595007 3.055061 3.452698 6.430970 2.893957 5.964329 4.981259 4.540169 3.942676 7.041494 6.824318 2.875573 3.554752 2.072716 0.970354 0.000000 3.503866 4.917918 3.108989 3.392945 3.525580 3.169804 4.241564 6.678252 6.616547 6.871147 6.099928 1.835676 2.304886 6.701825 2.124594 6.115330 5.183156 3.743369 3.450165 7.006084 6.945316 3.117993 3.406205 2.231327 0.981899 1.527468 0.000000 3.829422 4.238306 5.066777 2.892678 3.828608 4.638755 1.889122 4.943707 3.097640 3.725632 3.691977 3.831023 3.362922 3.373653 3.383875 4.155227 3.883862 2.825979 2.986453 2.788804 2.952402 6.132066 6.149204 6.025985 5.944243 5.690652 5.204001 0.000000 2.997767 3.479775 4.174677 1.941698 3.250892 4.072110 2.105938 4.817735 3.260874 3.339092 3.116446 3.338636 3.029301 2.973482 2.712901 4.109176 3.645289 2.857764 2.768737 3.085536 2.997280 5.609267 5.758510 5.432340 5.224161 4.879107 4.543426 0.970438 0.000000 3.887911 4.016748 5.246955 3.231125 3.792703 4.680372 2.296523 4.254350 2.206171 3.230585 3.296270 4.608849 4.063841 3.079821 4.133903 3.516489 3.432851 3.168605 3.175960 1.811682 2.088988 6.285214 6.316065 6.320087 6.451863 6.121961 5.800458 0.983153 1.535541 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:.2705,-1.1327,-.3327;-.8552,-2.0182,-.2746;1.4123,-1.8985,-.7006;-.0005,-.2143,-1.4099;.4438,-.4492,.9109;1.3357,-.5506,1.3087;-.3487,2.4844,.233;-1.9684,-.9477,2.9219;-2.943,.4513,1.3582;-3.3419,-1.2777,-1.2822;-2.4491,-1.5535,-1.0093;2.0677,1.8771,-1.4716;1.6164,2.1791,-.654;-3.2009,-.7623,-2.0865;1.4414,1.2283,-1.8265;-1.7082,-.0911,2.562;-.9202,-.2758,2.0016;.4532,2.3709,.7824;.4695,1.4018,.9211;-3.5589,.7575,.6575;-3.5933,.0139,.0216;2.9959,-.4737,1.983;3.0715,.3636,2.4574;3.4003,-.3081,1.1021;3.7489,-.2215,-.6738;3.1087,-.928,-.8542;3.2615,.5896,-.936;-1.728,2.0673,-.9886;-1.214,1.2954,-1.2745;-2.4087,1.6841,-.3916; 0.6230023 0.3514317 0.3339090 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= 1.18D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59273861152 -1012.59273861 1 1.009315276620e+03 -4.569480527345e+03 1.471061619783e+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. PT126.600S Tue Aug 1 00:57:46 2023 -24.64261 -24.64226 -24.64168 -19.12732 -19.12350 -19.12019 -19.11954 -19.11819 -19.11381 -19.11139 -19.10917 -19.10726 -6.85229 -1.19528 -1.15290 -1.15038 -1.02036 -1.01793 -1.01250 -1.01222 -1.00577 -1.00253 -0.99537 -0.98839 -0.98724 -0.57493 -0.53777 -0.53569 -0.53321 -0.52962 -0.52401 -0.52131 -0.51968 -0.51381 -0.51097 -0.49423 -0.49287 -0.43747 -0.42726 -0.42199 -0.41240 -0.41031 -0.40649 -0.40268 -0.40042 -0.39983 -0.39298 -0.38809 -0.37875 -0.37808 -0.36811 -0.34955 -0.32492 -0.32450 -0.31963 -0.31898 -0.31656 -0.31433 -0.31362 -0.31039 -0.30937 -0.00338 0.01941 0.02745 0.03123 0.06294 0.07645 0.07854 0.08825 0.09024 0.10889 0.11518 0.12718 0.12982 0.13078 0.13830 0.15175 0.15352 0.15501 0.15855 0.16160 0.17129 0.17405 0.17748 0.18187 0.18666 0.19031 0.19725 0.20725 0.20908 0.21649 0.22303 0.22754 0.23189 0.23319 0.23735 0.24140 0.24928 0.25024 0.25663 0.26378 0.26529 0.26693 0.27057 0.27678 0.27783 0.28440 0.28826 0.29278 0.30016 0.31259 0.31289 0.32477 0.32806 0.33515 0.34220 0.35076 0.37052 0.37941 0.38588 0.39930 0.41375 0.42125 0.42570 0.45151 0.45824 0.46827 0.49080 0.49643 0.50042 0.51179 0.52069 0.52846 0.53554 0.53918 0.54480 0.55343 0.55701 0.57292 0.57726 0.58789 0.59299 0.59926 0.60555 0.61535 0.62339 0.62813 0.65275 0.65834 0.67266 0.67977 0.69422 0.73563 0.75600 0.82744 0.94378 0.95077 0.96380 0.97073 0.98368 0.99136 0.99771 1.00094 1.00932 1.01931 1.02561 1.03229 1.03689 1.04326 1.05523 1.06501 1.07143 1.07929 1.08476 1.09178 1.10397 1.10968 1.11576 1.12095 1.12986 1.14653 1.15353 1.18390 1.22131 1.23233 1.25132 1.26835 1.27660 1.27889 1.29193 1.30522 1.31189 1.33042 1.33489 1.34727 1.35012 1.35695 1.36750 1.37186 1.37944 1.38800 1.40706 1.41447 1.41756 1.43066 1.43120 1.43646 1.44547 1.45212 1.46551 1.47242 1.48043 1.49797 1.50789 1.51717 1.52161 1.54020 1.55014 1.55821 1.56573 1.57848 1.58686 1.61553 1.62886 1.65422 1.67515 1.67859 1.68798 1.70288 1.71066 1.72275 1.74693 1.76214 1.77431 1.78301 1.80002 1.80891 1.84289 1.85513 2.00417 2.03696 2.04321 2.04961 2.09115 2.11536 2.14246 2.17032 2.21289 2.21747 2.23737 2.28944 2.30310 2.30760 2.31953 2.34656 2.36478 2.38473 2.40076 2.41308 2.43075 2.46821 2.51585 2.59289 2.61765 2.63024 2.64425 2.67312 2.68243 2.69516 2.71312 2.72740 2.73456 2.74701 2.75628 2.78337 2.80583 2.82233 2.83308 2.88411 3.07406 3.08740 3.09315 3.09791 3.09865 3.10804 3.12420 3.14008 3.14085 3.14593 3.14781 3.15016 3.15770 3.17310 3.17510 3.17831 3.18711 3.20839 3.23171 3.31194 3.32014 3.32696 3.33047 3.35149 3.35911 3.38020 3.41067 3.56818 3.67257 3.69679 3.72031 3.72595 3.72990 3.74583 3.77107 3.79333 3.80962 3.81340 3.82390 3.83291 3.85265 3.86032 3.87980 3.90366 3.90746 3.91989 3.92779 3.93077 3.93477 3.94094 3.94927 3.95351 3.97903 3.99060 4.10434 4.21585 4.22161 4.36003 4.65855 4.66442 5.01135 5.02756 5.03055 5.03979 5.04559 5.05227 5.06150 5.08420 5.17825 5.35322 5.36202 5.39103 5.39863 5.41379 5.41756 5.44692 5.45615 5.49047 5.64692 5.66308 5.67294 5.67834 5.68463 5.70272 5.72458 5.74222 5.75148 6.34912 6.36362 6.41350 6.43944 6.45077 6.51116 6.53336 6.63351 6.68486 14.57338 49.89332 49.89588 49.90588 49.91329 49.92126 49.93058 49.94984 49.96486 49.99877 66.84144 66.85887 66.87407 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 1.201738 -0.481821 -0.500832 -0.557817 -1.067394 0.511426 0.359413 0.315191 0.429168 -0.674137 0.336426 -0.667293 0.362651 0.309765 0.296680 -0.738649 0.404010 -0.774999 0.416318 -0.842502 0.410659 -0.719747 0.313012 0.389298 -0.704095 0.307530 0.382654 -0.747083 0.321538 0.408894 -1.00000 0.3063 -2.6496 0.5845 2.7305 -133.4867 -115.8651 -89.9724 9.0596 9.1496 -1.2623 -20.3786 -2.7570 23.1357 9.0596 9.1496 -1.2623 14.0321 -42.2982 -13.5974 7.6012 -4.6064 12.5233 -15.5002 -26.2923 18.0759 35.1275 -3492.0923 -1228.5679 -894.6948 89.3303 140.8668 -16.6082 5.6167 47.7921 -1.3232 -730.5302 -595.3630 -376.7047 19.4717 -27.0653 62.6792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF81 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5927386 RMSD=2.007e-09 Dipole=-0.9173976,-0.1079445,-0.5484469 Quadrupole=-12.8910394,14.3230232,-1.4319838,1.4954689,9.4125135,-8.9338252 PG=C01 [X(B1F3H17O9)] 0 -1.0350783859 -0.5106905522 -0.1162720915 0 -1.1049503554 -1.3141498321 -1.3012485377 0 -2.3241635355 -0.5058098205 0.486932961 0 -0.1403833973 -1.1994197613 0.7795492406 0 -0.5654009754 0.8046597624 -0.4212562733 0 -1.1602616037 1.5269899945 -0.1239341251 0 2.2785341877 0.8617779333 0.844849006 0 0.4449914554 1.0718213348 -3.4244567385 0 2.1338345047 -0.1902947871 -2.4721019611 0 0.9279101071 -3.0919227995 -1.9752985998 0 0.1890151382 -2.5284060152 -1.685053778 0 0.3672243519 0.4697061732 3.1485224979 0 0.8830672527 1.0079056324 2.5100820921 0 1.2583397034 -3.4954876799 -1.1626223477 0 0.1971169593 -0.3412725763 2.6459790366 0 0.9891604576 1.1990570039 -2.6378561499 0 0.3766976463 1.0721200868 -1.8776764987 0 1.7274418849 1.6577944714 0.9876467296 0 0.9291580425 1.4501612823 0.4600287295 0 2.7328049411 -0.951873507 -2.3129839603 0 2.139902189 -1.7308935768 -2.307071572 0 -2.0515240529 2.9079777111 0.5937843362 0 -1.4077007979 3.6089927811 0.7548383129 0 -2.1595814542 2.4536672535 1.4592194091 0 -2.3088809961 1.2260114625 2.7833499101 0 -2.516266761 0.5290174607 2.1408731124 0 -1.3681110974 1.0503266536 3.0029253576 0 2.7242608568 -0.9365231649 0.4757644817 0 1.794421994 -1.1751576789 0.6179054622 0 2.8118868032 -0.9192286323 -0.5033229239 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:-1.0351,-.5107,-.1163;-1.105,-1.3141,-1.3012;-2.3242,-.5058,.4869;-.1404,-1.1994,.7795;-.5654,.8047,-.4213;-1.1603,1.527,-.1239;2.2785,.8618,.8448;.445,1.0718,-3.4245;2.1338,-.1903,-2.4721;.9279,-3.0919,-1.9753;.189,-2.5284,-1.6851;.3672,.4697,3.1485;.8831,1.0079,2.5101;1.2583,-3.4955,-1.1626;.1971,-.3413,2.646;.9892,1.1991,-2.6379;.3767,1.0721,-1.8777;1.7274,1.6578,.9876;.9292,1.4502,.46;2.7328,-.9519,-2.313;2.1399,-1.7309,-2.3071;-2.0515,2.908,.5938;-1.4077,3.609,.7548;-2.1596,2.4537,1.4592;-2.3089,1.226,2.7833;-2.5163,.529,2.1409;-1.3681,1.0503,3.0029;2.7243,-.9365,.4758;1.7944,-1.1752,.6179;2.8119,-.9192,-.5033; 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/ CONF81 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 1076.5346420716 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) -0.0339547802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433387 0.000000 1.423243 2.310300 0.000000 1.441292 2.296361 2.309895 0.000000 1.429601 2.356874 2.373896 2.374639 0.000000 2.041537 3.075907 2.420765 3.047908 0.981846 0.000000 3.713146 4.559426 4.814896 3.178673 3.113559 3.634056 0.000000 3.954622 3.550097 5.045405 4.814028 3.179856 3.698306 4.651126 0.000000 3.961641 3.622661 5.359961 4.094342 3.532956 4.394773 3.482809 2.313462 0.000000 3.737922 2.783405 4.829756 3.508847 4.452907 5.396514 5.040751 4.435091 3.181275 0.000000 2.833841 1.815509 3.889022 2.819393 3.643577 4.550152 4.718034 4.006580 3.141422 0.973529 0.000000 3.685989 5.014968 3.908869 2.942054 3.704768 3.762982 3.018897 6.600958 5.928569 6.265230 5.690685 0.000000 3.589311 4.885734 4.082989 2.985713 3.275990 3.373823 2.177540 5.951029 5.274681 6.076944 5.530495 0.981508 0.000000 3.906869 3.219098 4.949094 3.316683 4.729368 5.670431 4.904743 5.161176 3.661356 0.965656 1.533505 5.924763 5.823241 0.000000 3.029363 4.268779 3.323463 2.081798 3.361923 3.606286 3.003947 6.237665 5.474342 5.427370 4.851955 0.969109 1.519631 5.057738 0.000000 3.657754 3.533840 4.863023 4.325184 2.735969 3.323757 3.729005 0.964909 1.807775 4.342262 3.929637 5.865231 5.152578 4.928237 5.560473 0.000000 2.756981 2.867374 3.921211 3.533853 1.755063 2.375871 3.327668 1.548287 2.243783 4.201502 3.610556 5.062180 4.417348 4.706552 4.742719 0.984427 0.000000 3.681370 4.700419 4.620325 3.419905 2.823114 3.097023 0.978640 4.631922 3.943406 5.654919 5.199458 2.816226 1.858261 5.603573 3.014669 3.728240 3.221429 0.000000 2.834658 3.857604 3.796136 2.875116 1.851227 2.170850 1.521544 3.932783 3.569276 5.153770 4.580195 2.916344 2.097721 5.215439 2.919503 3.108624 2.431665 0.979157 0.000000 4.383735 3.985376 5.797537 4.228505 4.188342 5.108099 3.669823 3.250354 0.981879 2.819838 3.057878 6.119225 5.524874 3.157111 5.603022 2.787892 3.136445 4.326117 4.088094 0.000000 4.045862 3.422634 5.406956 3.874196 4.159807 5.125522 4.083597 3.460706 1.549425 1.852403 2.197474 6.143983 5.682044 2.280506 5.498925 3.165160 3.339185 4.744312 4.386554 0.979000 0.000000 3.636569 4.723718 3.426324 4.534058 2.768179 1.793487 4.795766 5.074477 6.042862 7.174679 6.306139 4.280444 3.986765 7.419200 4.452585 4.754963 3.921065 3.999834 3.320781 6.799820 6.892180 0.000000 4.227230 5.343827 4.224130 4.972679 3.155464 2.273368 4.598219 5.228405 6.114753 7.603354 6.794869 4.328418 3.885119 7.826753 4.664381 4.802407 4.068161 3.700067 3.195055 6.881629 7.104588 0.965334 0.000000 3.540353 4.788411 3.119444 4.228966 2.965944 2.088958 4.754833 5.704699 6.393688 7.216792 6.342193 3.629682 3.528775 7.344977 3.843711 5.317391 4.413191 3.995591 3.397899 7.054266 7.083859 0.983388 1.547984 0.000000 3.611996 4.958408 2.876277 3.821036 3.672433 3.140416 4.993479 6.792971 7.025911 7.194867 6.348367 2.804797 3.211040 7.112546 2.958932 6.345650 5.381559 4.438794 3.991611 7.492289 7.378845 2.772984 3.256622 1.811836 0.000000 2.893029 4.151780 1.960431 3.238135 3.232083 2.822065 4.978004 6.327447 6.589415 6.474290 5.595007 3.055061 3.452698 6.430970 2.893957 5.964329 4.981259 4.540169 3.942676 7.041494 6.824318 2.875573 3.554752 2.072716 0.970354 0.000000 3.503866 4.917918 3.108989 3.392945 3.525580 3.169804 4.241564 6.678252 6.616547 6.871147 6.099928 1.835676 2.304886 6.701825 2.124594 6.115330 5.183156 3.743369 3.450165 7.006084 6.945316 3.117993 3.406205 2.231327 0.981899 1.527468 0.000000 3.829422 4.238306 5.066777 2.892678 3.828608 4.638755 1.889122 4.943707 3.097640 3.725632 3.691977 3.831023 3.362922 3.373653 3.383875 4.155227 3.883862 2.825979 2.986453 2.788804 2.952402 6.132066 6.149204 6.025985 5.944243 5.690652 5.204001 0.000000 2.997767 3.479775 4.174677 1.941698 3.250892 4.072110 2.105938 4.817735 3.260874 3.339092 3.116446 3.338636 3.029301 2.973482 2.712901 4.109176 3.645289 2.857764 2.768737 3.085536 2.997280 5.609267 5.758510 5.432340 5.224161 4.879107 4.543426 0.970438 0.000000 3.887911 4.016748 5.246955 3.231125 3.792703 4.680372 2.296523 4.254350 2.206171 3.230585 3.296270 4.608849 4.063841 3.079821 4.133903 3.516489 3.432851 3.168605 3.175960 1.811682 2.088988 6.285214 6.316065 6.320087 6.451863 6.121961 5.800458 0.983153 1.535541 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:.2705,-1.1327,-.3327;-.8552,-2.0182,-.2746;1.4123,-1.8985,-.7006;-.0005,-.2143,-1.4099;.4438,-.4492,.9109;1.3357,-.5506,1.3087;-.3487,2.4844,.233;-1.9684,-.9477,2.9219;-2.943,.4513,1.3582;-3.3419,-1.2777,-1.2822;-2.4491,-1.5535,-1.0093;2.0677,1.8771,-1.4716;1.6164,2.1791,-.654;-3.2009,-.7623,-2.0865;1.4414,1.2283,-1.8265;-1.7082,-.0911,2.562;-.9202,-.2758,2.0016;.4532,2.3709,.7824;.4695,1.4018,.9211;-3.5589,.7575,.6575;-3.5933,.0139,.0216;2.9959,-.4737,1.983;3.0715,.3636,2.4574;3.4003,-.3081,1.1021;3.7489,-.2215,-.6738;3.1087,-.928,-.8542;3.2615,.5896,-.936;-1.728,2.0673,-.9886;-1.214,1.2954,-1.2745;-2.4087,1.6841,-.3916; 0.6230023 0.3514317 0.3339090 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= 1.18D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59273861152 -1012.59273861 1 1.009315276620e+03 -4.569480527345e+03 1.471061619783e+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. PT4226.700S Tue Aug 1 01:07:48 2023 -24.64261 -24.64226 -24.64168 -19.12732 -19.12350 -19.12019 -19.11954 -19.11819 -19.11381 -19.11139 -19.10917 -19.10726 -6.85229 -1.19528 -1.15290 -1.15038 -1.02036 -1.01793 -1.01250 -1.01222 -1.00577 -1.00253 -0.99537 -0.98839 -0.98724 -0.57493 -0.53777 -0.53569 -0.53321 -0.52962 -0.52401 -0.52131 -0.51968 -0.51381 -0.51097 -0.49423 -0.49287 -0.43747 -0.42726 -0.42199 -0.41240 -0.41031 -0.40649 -0.40268 -0.40042 -0.39983 -0.39298 -0.38809 -0.37875 -0.37808 -0.36811 -0.34955 -0.32492 -0.32450 -0.31963 -0.31898 -0.31656 -0.31433 -0.31362 -0.31039 -0.30937 -0.00338 0.01941 0.02745 0.03123 0.06294 0.07645 0.07854 0.08825 0.09024 0.10889 0.11518 0.12718 0.12982 0.13078 0.13830 0.15175 0.15352 0.15501 0.15855 0.16160 0.17129 0.17405 0.17748 0.18187 0.18666 0.19031 0.19725 0.20725 0.20908 0.21649 0.22303 0.22754 0.23189 0.23319 0.23735 0.24140 0.24928 0.25024 0.25663 0.26378 0.26529 0.26693 0.27057 0.27678 0.27783 0.28440 0.28826 0.29278 0.30016 0.31259 0.31289 0.32477 0.32806 0.33515 0.34220 0.35076 0.37052 0.37941 0.38588 0.39930 0.41375 0.42125 0.42570 0.45151 0.45824 0.46827 0.49080 0.49643 0.50042 0.51179 0.52069 0.52846 0.53554 0.53918 0.54480 0.55343 0.55701 0.57292 0.57726 0.58789 0.59299 0.59926 0.60555 0.61535 0.62339 0.62813 0.65275 0.65834 0.67266 0.67977 0.69422 0.73563 0.75600 0.82744 0.94378 0.95077 0.96380 0.97073 0.98368 0.99136 0.99771 1.00094 1.00932 1.01931 1.02561 1.03229 1.03689 1.04326 1.05523 1.06501 1.07143 1.07929 1.08476 1.09178 1.10397 1.10968 1.11576 1.12095 1.12986 1.14653 1.15353 1.18390 1.22131 1.23233 1.25132 1.26835 1.27660 1.27889 1.29193 1.30522 1.31189 1.33042 1.33489 1.34727 1.35012 1.35695 1.36750 1.37186 1.37944 1.38800 1.40706 1.41447 1.41756 1.43066 1.43120 1.43646 1.44547 1.45212 1.46551 1.47242 1.48043 1.49797 1.50789 1.51717 1.52161 1.54020 1.55014 1.55821 1.56573 1.57848 1.58686 1.61553 1.62886 1.65422 1.67515 1.67859 1.68798 1.70288 1.71066 1.72275 1.74693 1.76214 1.77431 1.78301 1.80002 1.80891 1.84289 1.85513 2.00417 2.03696 2.04321 2.04961 2.09115 2.11536 2.14246 2.17032 2.21289 2.21747 2.23737 2.28944 2.30310 2.30760 2.31953 2.34656 2.36478 2.38473 2.40076 2.41308 2.43075 2.46821 2.51585 2.59289 2.61765 2.63024 2.64425 2.67312 2.68243 2.69516 2.71312 2.72740 2.73456 2.74701 2.75628 2.78337 2.80583 2.82233 2.83308 2.88411 3.07406 3.08740 3.09315 3.09791 3.09865 3.10804 3.12420 3.14008 3.14085 3.14593 3.14781 3.15016 3.15770 3.17310 3.17510 3.17831 3.18711 3.20839 3.23171 3.31194 3.32014 3.32696 3.33047 3.35149 3.35911 3.38020 3.41067 3.56818 3.67257 3.69679 3.72031 3.72595 3.72990 3.74583 3.77107 3.79333 3.80962 3.81340 3.82390 3.83291 3.85265 3.86032 3.87980 3.90366 3.90746 3.91989 3.92779 3.93077 3.93477 3.94094 3.94927 3.95351 3.97903 3.99060 4.10434 4.21585 4.22161 4.36003 4.65855 4.66442 5.01135 5.02756 5.03055 5.03979 5.04559 5.05227 5.06150 5.08420 5.17825 5.35322 5.36202 5.39103 5.39863 5.41379 5.41756 5.44692 5.45615 5.49047 5.64692 5.66308 5.67294 5.67834 5.68463 5.70272 5.72458 5.74222 5.75148 6.34912 6.36362 6.41350 6.43944 6.45077 6.51116 6.53336 6.63351 6.68486 14.57338 49.89332 49.89588 49.90588 49.91329 49.92126 49.93058 49.94984 49.96486 49.99877 66.84144 66.85887 66.87407 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 1.201738 -0.481821 -0.500832 -0.557817 -1.067394 0.511426 0.359413 0.315191 0.429168 -0.674137 0.336426 -0.667293 0.362651 0.309765 0.296680 -0.738649 0.404010 -0.774999 0.416318 -0.842502 0.410659 -0.719747 0.313012 0.389298 -0.704095 0.307530 0.382654 -0.747083 0.321538 0.408894 -1.00000 0.3063 -2.6496 0.5845 2.7305 -133.4867 -115.8651 -89.9724 9.0596 9.1496 -1.2623 -20.3786 -2.7570 23.1357 9.0596 9.1496 -1.2623 14.0321 -42.2982 -13.5974 7.6012 -4.6064 12.5233 -15.5002 -26.2923 18.0759 35.1275 -3492.0923 -1228.5679 -894.6948 89.3303 140.8668 -16.6082 5.6167 47.7921 -1.3232 -730.5302 -595.3630 -376.7047 19.4717 -27.0653 62.6792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF81 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5927386 RMSD=2.008e-09 Dipole=-0.9173976,-0.1079445,-0.5484469 Quadrupole=-12.8910394,14.3230232,-1.4319838,1.4954689,9.4125135,-8.9338252 PG=C01 [X(B1F3H17O9)] 0 -1.0350783859 -0.5106905522 -0.1162720915 0 -1.1049503554 -1.3141498321 -1.3012485377 0 -2.3241635355 -0.5058098205 0.486932961 0 -0.1403833973 -1.1994197613 0.7795492406 0 -0.5654009754 0.8046597624 -0.4212562733 0 -1.1602616037 1.5269899945 -0.1239341251 0 2.2785341877 0.8617779333 0.844849006 0 0.4449914554 1.0718213348 -3.4244567385 0 2.1338345047 -0.1902947871 -2.4721019611 0 0.9279101071 -3.0919227995 -1.9752985998 0 0.1890151382 -2.5284060152 -1.685053778 0 0.3672243519 0.4697061732 3.1485224979 0 0.8830672527 1.0079056324 2.5100820921 0 1.2583397034 -3.4954876799 -1.1626223477 0 0.1971169593 -0.3412725763 2.6459790366 0 0.9891604576 1.1990570039 -2.6378561499 0 0.3766976463 1.0721200868 -1.8776764987 0 1.7274418849 1.6577944714 0.9876467296 0 0.9291580425 1.4501612823 0.4600287295 0 2.7328049411 -0.951873507 -2.3129839603 0 2.139902189 -1.7308935768 -2.307071572 0 -2.0515240529 2.9079777111 0.5937843362 0 -1.4077007979 3.6089927811 0.7548383129 0 -2.1595814542 2.4536672535 1.4592194091 0 -2.3088809961 1.2260114625 2.7833499101 0 -2.516266761 0.5290174607 2.1408731124 0 -1.3681110974 1.0503266536 3.0029253576 0 2.7242608568 -0.9365231649 0.4757644817 0 1.794421994 -1.1751576789 0.6179054622 0 2.8118868032 -0.9192286323 -0.5033229239 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:-1.0351,-.5107,-.1163;-1.105,-1.3141,-1.3012;-2.3242,-.5058,.4869;-.1404,-1.1994,.7795;-.5654,.8047,-.4213;-1.1603,1.527,-.1239;2.2785,.8618,.8448;.445,1.0718,-3.4245;2.1338,-.1903,-2.4721;.9279,-3.0919,-1.9753;.189,-2.5284,-1.6851;.3672,.4697,3.1485;.8831,1.0079,2.5101;1.2583,-3.4955,-1.1626;.1971,-.3413,2.646;.9892,1.1991,-2.6379;.3767,1.0721,-1.8777;1.7274,1.6578,.9876;.9292,1.4502,.46;2.7328,-.9519,-2.313;2.1399,-1.7309,-2.3071;-2.0515,2.908,.5938;-1.4077,3.609,.7548;-2.1596,2.4537,1.4592;-2.3089,1.226,2.7833;-2.5163,.529,2.1409;-1.3681,1.0503,3.0029;2.7243,-.9365,.4758;1.7944,-1.1752,.6179;2.8119,-.9192,-.5033; 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/ CONF81 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 1076.5346420716 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) -0.0339547802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433387 0.000000 1.423243 2.310300 0.000000 1.441292 2.296361 2.309895 0.000000 1.429601 2.356874 2.373896 2.374639 0.000000 2.041537 3.075907 2.420765 3.047908 0.981846 0.000000 3.713146 4.559426 4.814896 3.178673 3.113559 3.634056 0.000000 3.954622 3.550097 5.045405 4.814028 3.179856 3.698306 4.651126 0.000000 3.961641 3.622661 5.359961 4.094342 3.532956 4.394773 3.482809 2.313462 0.000000 3.737922 2.783405 4.829756 3.508847 4.452907 5.396514 5.040751 4.435091 3.181275 0.000000 2.833841 1.815509 3.889022 2.819393 3.643577 4.550152 4.718034 4.006580 3.141422 0.973529 0.000000 3.685989 5.014968 3.908869 2.942054 3.704768 3.762982 3.018897 6.600958 5.928569 6.265230 5.690685 0.000000 3.589311 4.885734 4.082989 2.985713 3.275990 3.373823 2.177540 5.951029 5.274681 6.076944 5.530495 0.981508 0.000000 3.906869 3.219098 4.949094 3.316683 4.729368 5.670431 4.904743 5.161176 3.661356 0.965656 1.533505 5.924763 5.823241 0.000000 3.029363 4.268779 3.323463 2.081798 3.361923 3.606286 3.003947 6.237665 5.474342 5.427370 4.851955 0.969109 1.519631 5.057738 0.000000 3.657754 3.533840 4.863023 4.325184 2.735969 3.323757 3.729005 0.964909 1.807775 4.342262 3.929637 5.865231 5.152578 4.928237 5.560473 0.000000 2.756981 2.867374 3.921211 3.533853 1.755063 2.375871 3.327668 1.548287 2.243783 4.201502 3.610556 5.062180 4.417348 4.706552 4.742719 0.984427 0.000000 3.681370 4.700419 4.620325 3.419905 2.823114 3.097023 0.978640 4.631922 3.943406 5.654919 5.199458 2.816226 1.858261 5.603573 3.014669 3.728240 3.221429 0.000000 2.834658 3.857604 3.796136 2.875116 1.851227 2.170850 1.521544 3.932783 3.569276 5.153770 4.580195 2.916344 2.097721 5.215439 2.919503 3.108624 2.431665 0.979157 0.000000 4.383735 3.985376 5.797537 4.228505 4.188342 5.108099 3.669823 3.250354 0.981879 2.819838 3.057878 6.119225 5.524874 3.157111 5.603022 2.787892 3.136445 4.326117 4.088094 0.000000 4.045862 3.422634 5.406956 3.874196 4.159807 5.125522 4.083597 3.460706 1.549425 1.852403 2.197474 6.143983 5.682044 2.280506 5.498925 3.165160 3.339185 4.744312 4.386554 0.979000 0.000000 3.636569 4.723718 3.426324 4.534058 2.768179 1.793487 4.795766 5.074477 6.042862 7.174679 6.306139 4.280444 3.986765 7.419200 4.452585 4.754963 3.921065 3.999834 3.320781 6.799820 6.892180 0.000000 4.227230 5.343827 4.224130 4.972679 3.155464 2.273368 4.598219 5.228405 6.114753 7.603354 6.794869 4.328418 3.885119 7.826753 4.664381 4.802407 4.068161 3.700067 3.195055 6.881629 7.104588 0.965334 0.000000 3.540353 4.788411 3.119444 4.228966 2.965944 2.088958 4.754833 5.704699 6.393688 7.216792 6.342193 3.629682 3.528775 7.344977 3.843711 5.317391 4.413191 3.995591 3.397899 7.054266 7.083859 0.983388 1.547984 0.000000 3.611996 4.958408 2.876277 3.821036 3.672433 3.140416 4.993479 6.792971 7.025911 7.194867 6.348367 2.804797 3.211040 7.112546 2.958932 6.345650 5.381559 4.438794 3.991611 7.492289 7.378845 2.772984 3.256622 1.811836 0.000000 2.893029 4.151780 1.960431 3.238135 3.232083 2.822065 4.978004 6.327447 6.589415 6.474290 5.595007 3.055061 3.452698 6.430970 2.893957 5.964329 4.981259 4.540169 3.942676 7.041494 6.824318 2.875573 3.554752 2.072716 0.970354 0.000000 3.503866 4.917918 3.108989 3.392945 3.525580 3.169804 4.241564 6.678252 6.616547 6.871147 6.099928 1.835676 2.304886 6.701825 2.124594 6.115330 5.183156 3.743369 3.450165 7.006084 6.945316 3.117993 3.406205 2.231327 0.981899 1.527468 0.000000 3.829422 4.238306 5.066777 2.892678 3.828608 4.638755 1.889122 4.943707 3.097640 3.725632 3.691977 3.831023 3.362922 3.373653 3.383875 4.155227 3.883862 2.825979 2.986453 2.788804 2.952402 6.132066 6.149204 6.025985 5.944243 5.690652 5.204001 0.000000 2.997767 3.479775 4.174677 1.941698 3.250892 4.072110 2.105938 4.817735 3.260874 3.339092 3.116446 3.338636 3.029301 2.973482 2.712901 4.109176 3.645289 2.857764 2.768737 3.085536 2.997280 5.609267 5.758510 5.432340 5.224161 4.879107 4.543426 0.970438 0.000000 3.887911 4.016748 5.246955 3.231125 3.792703 4.680372 2.296523 4.254350 2.206171 3.230585 3.296270 4.608849 4.063841 3.079821 4.133903 3.516489 3.432851 3.168605 3.175960 1.811682 2.088988 6.285214 6.316065 6.320087 6.451863 6.121961 5.800458 0.983153 1.535541 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:.2705,-1.1327,-.3327;-.8552,-2.0182,-.2746;1.4123,-1.8985,-.7006;-.0005,-.2143,-1.4099;.4438,-.4492,.9109;1.3357,-.5506,1.3087;-.3487,2.4844,.233;-1.9684,-.9477,2.9219;-2.943,.4513,1.3582;-3.3419,-1.2777,-1.2822;-2.4491,-1.5535,-1.0093;2.0677,1.8771,-1.4716;1.6164,2.1791,-.654;-3.2009,-.7623,-2.0865;1.4414,1.2283,-1.8265;-1.7082,-.0911,2.562;-.9202,-.2758,2.0016;.4532,2.3709,.7824;.4695,1.4018,.9211;-3.5589,.7575,.6575;-3.5933,.0139,.0216;2.9959,-.4737,1.983;3.0715,.3636,2.4574;3.4003,-.3081,1.1021;3.7489,-.2215,-.6738;3.1087,-.928,-.8542;3.2615,.5896,-.936;-1.728,2.0673,-.9886;-1.214,1.2954,-1.2745;-2.4087,1.6841,-.3916; 0.6230023 0.3514317 0.3339090 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= 3.22D-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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59921633329 -1012.63816035591 -0.038944022614 -1012.63834670376 -0.000186347851 -1012.63850038458 -0.000153680821 -1012.63851145802 -0.000011073447 -1012.63851246895 -0.000001010924 -1012.63851249964 -0.000000030693 -1012.63851251446 -0.000000014822 -1012.63851251446 0.000000000010 -1012.63851251 9 1.009184559047e+03 -4.569988806094e+03 1.471654842201e+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. PT2866.900S Tue Aug 1 01:14:25 2023 -24.64065 -24.64018 -24.63987 -19.12691 -19.12299 -19.11989 -19.11914 -19.11781 -19.11339 -19.11095 -19.10888 -19.10516 -6.84240 -1.19161 -1.14991 -1.14758 -1.01886 -1.01651 -1.01108 -1.01077 -1.00439 -1.00092 -0.99384 -0.98686 -0.98515 -0.57160 -0.53577 -0.53394 -0.53158 -0.52778 -0.52247 -0.51990 -0.51831 -0.51224 -0.50895 -0.49157 -0.49003 -0.43625 -0.42655 -0.42106 -0.41220 -0.41004 -0.40628 -0.40241 -0.40032 -0.39952 -0.39262 -0.38798 -0.37805 -0.37752 -0.36719 -0.34838 -0.32480 -0.32459 -0.31970 -0.31906 -0.31646 -0.31429 -0.31350 -0.31045 -0.30906 -0.00385 0.01860 0.02649 0.03061 0.06167 0.07515 0.07732 0.08712 0.08787 0.10693 0.11420 0.12589 0.12731 0.12903 0.13458 0.14710 0.15077 0.15191 0.15652 0.15885 0.16894 0.17197 0.17461 0.17975 0.18295 0.18738 0.19017 0.20343 0.20512 0.21296 0.21973 0.22420 0.22682 0.22712 0.23380 0.23846 0.24197 0.24426 0.25227 0.25711 0.25897 0.26091 0.26581 0.26978 0.27324 0.27625 0.27938 0.28419 0.29115 0.29700 0.30329 0.31268 0.31616 0.32314 0.33105 0.33531 0.35167 0.36172 0.37379 0.37785 0.39062 0.40119 0.40321 0.41648 0.42879 0.43576 0.44333 0.45083 0.45551 0.47224 0.48417 0.49366 0.50127 0.50843 0.51466 0.51808 0.52360 0.53456 0.54062 0.54294 0.54919 0.55613 0.56215 0.56858 0.57712 0.58320 0.59210 0.60036 0.60299 0.60729 0.61632 0.62803 0.63878 0.64344 0.64569 0.65854 0.66420 0.67203 0.67460 0.69083 0.69259 0.70642 0.71903 0.72200 0.72714 0.73961 0.74991 0.76469 0.77517 0.78034 0.78532 0.79363 0.80255 0.80895 0.82103 0.82887 0.83366 0.84845 0.85673 0.86311 0.87530 0.88495 0.89445 0.89703 0.90265 0.90901 0.92289 0.93619 0.93938 0.94617 0.95713 0.96149 0.97159 0.98106 0.98517 0.99068 0.99829 1.00820 1.01131 1.01450 1.01645 1.02618 1.03153 1.03773 1.04137 1.04765 1.05012 1.05635 1.05898 1.06362 1.07408 1.07879 1.08290 1.09717 1.09965 1.11018 1.11573 1.12310 1.12449 1.13217 1.14040 1.15280 1.16548 1.17000 1.17791 1.19516 1.19618 1.20233 1.20676 1.21995 1.22971 1.23002 1.23745 1.24371 1.25599 1.26149 1.26984 1.27920 1.28892 1.29445 1.30723 1.31160 1.31945 1.32708 1.33348 1.34222 1.34970 1.36635 1.37193 1.38155 1.38665 1.39516 1.40123 1.41642 1.42280 1.43053 1.43311 1.44190 1.44506 1.46387 1.47376 1.48064 1.49307 1.50162 1.50673 1.51780 1.52534 1.52837 1.54475 1.55369 1.56568 1.57117 1.58479 1.59222 1.60668 1.62132 1.62759 1.64486 1.65325 1.66798 1.67946 1.68745 1.70226 1.71773 1.73956 1.75742 1.76074 1.77146 1.77285 1.79899 1.80239 1.81225 1.84658 1.87240 1.89397 1.91444 1.94316 1.95176 1.97835 1.99609 2.00198 2.02427 2.02925 2.05147 2.06687 2.10320 2.12164 2.14929 2.19509 2.20074 2.20930 2.21464 2.23389 2.23990 2.25313 2.26869 2.29562 2.29594 2.32625 2.34057 2.37459 2.39985 2.43452 2.54514 2.55707 2.58894 2.66302 2.69862 2.71180 2.72944 2.74537 2.75190 2.77519 2.77891 2.78959 2.79995 2.80353 2.81060 2.82925 2.84352 2.87357 2.88310 2.89048 2.92315 2.93969 2.95251 3.09590 3.12380 3.14847 3.15751 3.16046 3.18090 3.18807 3.20103 3.21105 3.23146 3.23385 3.26803 3.27806 3.28894 3.30135 3.30624 3.32143 3.33820 3.34215 3.36015 3.37333 3.38044 3.39177 3.40751 3.41786 3.42409 3.44265 3.45417 3.46025 3.46382 3.46876 3.48348 3.49240 3.50306 3.52035 3.53639 3.55388 3.56533 3.58348 3.58614 3.59392 3.61399 3.61988 3.63926 3.65423 3.65854 3.72653 3.76536 3.82607 3.83626 3.87703 3.90535 3.92438 3.94162 3.94456 3.97928 4.02873 4.04447 4.05243 4.06190 4.11232 4.11626 4.13098 4.13369 4.14399 4.16990 4.18702 4.19965 4.20755 4.23281 4.24571 4.25813 4.26582 4.27839 4.28923 4.32706 4.33564 4.34390 4.35192 4.37318 4.38299 4.40850 4.44095 4.64700 4.65035 4.65259 4.66407 4.69197 4.70148 4.71403 4.73195 4.74472 4.75039 4.75659 4.76722 4.77600 4.78530 4.79456 4.80852 4.83277 4.85091 4.85454 4.87484 4.89098 4.89654 4.90403 4.91121 4.92395 4.94088 4.94846 4.96403 4.99667 5.00767 5.01887 5.02742 5.03511 5.03907 5.04306 5.04654 5.04846 5.05869 5.08999 5.10007 5.12403 5.15135 5.15708 5.16958 5.19346 5.19764 5.21201 5.21690 5.22109 5.22934 5.23450 5.26321 5.26578 5.27502 5.27852 5.28652 5.29064 5.30937 5.31704 5.32971 5.33941 5.35407 5.35803 5.36219 5.37268 5.38447 5.39451 5.39763 5.41955 5.42745 5.43257 5.45050 5.45076 5.45480 5.46243 5.47710 5.50340 5.52186 5.52593 5.55848 5.58958 5.59924 5.60299 5.60385 5.60808 5.61369 5.62149 5.62458 5.64298 5.65912 5.66299 5.66732 5.67520 5.68901 5.70668 5.73192 5.75996 5.76691 5.77323 5.80199 5.82440 5.84022 5.85578 5.87182 5.90488 5.90895 5.94551 5.96870 6.00555 6.17443 6.48153 6.50863 6.53831 6.56285 6.57444 6.61597 6.65547 6.65915 6.66457 6.67789 6.71313 6.73609 6.75041 6.76008 6.81366 6.86128 6.86962 6.93277 6.95552 6.96589 6.97004 6.97459 6.99913 7.00145 7.00985 7.02300 7.02770 7.03515 7.03855 7.06278 7.07898 7.08821 7.09101 7.10655 7.11083 7.11841 7.13286 7.17117 7.24296 7.30740 7.38593 7.40538 7.45611 7.47139 7.69317 8.06164 8.08836 14.36590 14.37219 14.37387 14.37760 14.38003 14.38021 14.38798 14.39158 14.39283 14.39418 14.39481 14.40023 14.40660 14.40758 14.41784 14.42042 14.44160 14.44334 14.44882 14.45251 14.46252 14.47417 14.47717 14.49137 14.54116 14.57232 14.61767 14.68014 14.68189 14.68787 14.69228 14.70343 14.71216 14.71841 14.72224 14.72750 14.97864 15.07008 15.07763 15.08413 15.08719 15.09375 15.09762 15.09946 15.10749 16.06842 19.35717 19.37494 19.38493 19.39119 19.39694 19.41471 19.41932 19.44654 19.50387 19.50936 19.53578 19.57441 19.59956 19.64696 19.65573 50.02004 50.03183 50.03500 50.05310 50.05928 50.06283 50.07159 50.08310 50.23668 66.99738 67.06993 67.08379 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 1.262552 -0.539894 -0.507040 -0.549447 -1.053127 0.535070 0.370580 0.293431 0.459859 -0.676725 0.370256 -0.701987 0.377872 0.285779 0.304566 -0.840328 0.540478 -0.827336 0.441481 -0.874553 0.414340 -0.795264 0.288573 0.472120 -0.791755 0.336837 0.423399 -0.808691 0.354985 0.433967 -1.00000 0.3148 -2.4384 0.6594 2.5455 -130.8857 -114.0276 -89.2416 8.6825 8.8603 -1.3160 -19.5007 -2.6427 22.1434 8.6825 8.8603 -1.3160 12.7100 -39.5697 -12.3958 7.2537 -3.8743 11.8158 -15.0512 -24.9264 17.7985 33.4913 -3424.8121 -1211.5740 -888.7741 85.6723 134.8474 -16.0298 4.5056 46.1135 -1.8324 -717.7799 -590.2342 -372.0617 18.5378 -26.1021 60.1016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF81 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6385125 RMSD=7.048e-09 Dipole=-0.8512793,-0.054591,-0.5247205 Quadrupole=-12.349384,13.7287773,-1.3793933,1.3433195,9.0742389,-8.5426946 PG=C01 [X(B1F3H17O9)] 0 -1.0350783859 -0.5106905522 -0.1162720915 0 -1.1049503554 -1.3141498321 -1.3012485377 0 -2.3241635355 -0.5058098205 0.486932961 0 -0.1403833973 -1.1994197613 0.7795492406 0 -0.5654009754 0.8046597624 -0.4212562733 0 -1.1602616037 1.5269899945 -0.1239341251 0 2.2785341877 0.8617779333 0.844849006 0 0.4449914554 1.0718213348 -3.4244567385 0 2.1338345047 -0.1902947871 -2.4721019611 0 0.9279101071 -3.0919227995 -1.9752985998 0 0.1890151382 -2.5284060152 -1.685053778 0 0.3672243519 0.4697061732 3.1485224979 0 0.8830672527 1.0079056324 2.5100820921 0 1.2583397034 -3.4954876799 -1.1626223477 0 0.1971169593 -0.3412725763 2.6459790366 0 0.9891604576 1.1990570039 -2.6378561499 0 0.3766976463 1.0721200868 -1.8776764987 0 1.7274418849 1.6577944714 0.9876467296 0 0.9291580425 1.4501612823 0.4600287295 0 2.7328049411 -0.951873507 -2.3129839603 0 2.139902189 -1.7308935768 -2.307071572 0 -2.0515240529 2.9079777111 0.5937843362 0 -1.4077007979 3.6089927811 0.7548383129 0 -2.1595814542 2.4536672535 1.4592194091 0 -2.3088809961 1.2260114625 2.7833499101 0 -2.516266761 0.5290174607 2.1408731124 0 -1.3681110974 1.0503266536 3.0029253576 0 2.7242608568 -0.9365231649 0.4757644817 0 1.794421994 -1.1751576789 0.6179054622 0 2.8118868032 -0.9192286323 -0.5033229239