Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization acidity/ CONF33 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7759,-1.4078,.8548;-1.0369,-.266,1.6392;-.5814,-2.5111,1.7026;-1.9393,-1.6843,.0754;.371,-1.1563,.0222;.6564,-1.9841,-.4169;-2.724,1.6427,-.2508;.7826,2.6678,.985;3.0677,.9638,-.8124;2.7032,.2962,.7653;2.2664,1.0749,1.1709;.4325,.7967,-2.0113;1.3914,.9861,-2.0599;1.9544,-.2864,.5463;.364,.1137,-1.3177;1.2442,2.3916,1.8126;.5918,1.8518,2.2701;-2.5751,2.2006,.5396;-2.1843,1.5872,1.1714;3.1467,1.3465,-1.7164;3.0973,2.2969,-1.5731;-.1072,3.0562,-.4311;-1.0036,2.8658,-.088;.082,2.2933,-1.0132;-2.7175,.5089,-1.6671;-1.8577,.7354,-2.0409;-2.5418,-.2967,-1.1613;.9565,-3.6554,-1.014;.0941,-3.8508,-1.3956;.9453,-4.1229,-.1718; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229268/Gau-2582.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229268/" 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/ CONF33 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 R32 1 1 1 1 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 16 18 18 20 22 22 25 25 28 28 2 3 4 5 27 6 14 15 28 18 25 16 22 10 20 11 14 16 13 15 24 20 17 19 23 21 23 24 26 27 29 30 1.4096 1.4049 1.4274 1.4394 1.954 0.9796 1.8811 1.8461 1.7999 0.9788 1.8142 0.9871 1.7169 1.7514 0.9849 0.9807 0.9737 1.7862 0.9786 0.9759 1.8327 1.8246 0.9624 0.9634 1.8182 0.9623 0.9786 0.9782 0.9645 0.9673 0.9631 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 14 9 9 11 13 13 15 8 8 11 7 7 19 9 9 13 8 8 23 7 7 26 6 6 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 27 6 14 15 14 15 15 11 14 14 15 24 24 11 17 17 19 23 23 13 21 21 23 24 24 26 27 27 29 30 30 109.0253 108.0528 109.1402 106.8689 112.0808 111.555 117.3421 110.1132 126.1762 122.4802 105.6883 104.8988 83.5272 99.3584 100.6939 103.0343 103.8556 93.2302 99.8483 99.9372 103.799 98.3517 103.2004 93.5162 96.2435 91.083 104.0623 100.0061 98.1336 102.3645 103.5369 99.1488 96.4803 103.668 99.8163 99.1294 103.743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 18 16 10 10 12 5 5 18 12 4 5 18 16 10 10 12 5 5 18 12 4 6 7 8 9 11 13 14 15 23 24 27 6 7 8 9 11 13 14 15 23 24 27 28 25 22 20 16 20 10 12 22 22 25 28 25 22 20 16 20 10 12 22 22 25 3 1 1 7 1 8 8 7 5 2 8 3 1 1 7 1 8 8 7 5 2 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.4682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2408 176.1238 172.6669 172.0218 167.9381 171.4944 183.0844 169.7558 176.5632 168.1356 177.084 185.7783 178.1537 181.0945 183.1177 173.4831 184.0298 176.8913 179.3239 178.9988 181.2472 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 15 15 1 1 6 6 14 14 1 1 14 14 15 15 9 9 14 14 11 11 14 14 15 15 24 24 13 13 15 15 11 11 17 17 7 7 19 19 19 19 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 4 4 4 5 5 5 5 5 5 5 5 5 25 25 10 10 10 10 10 10 12 12 12 12 12 12 28 28 28 28 28 28 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 6 14 15 6 14 15 6 14 15 7 26 9 11 9 11 9 11 13 24 13 24 13 24 29 30 29 30 29 30 8 17 8 17 13 21 13 21 9 21 9 21 8 23 8 23 23 24 23 24 8 24 8 24 26 27 26 27 59.9822 177.1834 -59.9875 170.5774 41.9294 -65.5253 49.7024 -78.9457 173.5997 -70.0957 161.2562 53.8016 -53.4292 45.9024 -147.786 -47.0985 78.8388 179.5263 -23.964 76.7235 154.5549 59.3009 -78.259 -173.5131 25.9598 -69.2943 55.0666 -49.8299 -167.9667 87.1368 -77.4685 177.635 36.2639 141.2582 -65.9672 39.027 -79.2003 20.2546 25.4245 124.8794 -21.2366 -124.9569 78.4532 -25.2671 -63.7491 -164.6178 40.8358 -60.0329 119.8173 14.3856 19.2087 -86.223 -128.0538 -24.6505 -24.7107 78.6925 -91.3936 13.0057 4.8625 109.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1056.2411229653 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= 1.28D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 34 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00199 0.00281 0.00337 0.00363 0.00434 0.00474 0.00569 0.00636 0.00709 0.00842 0.00951 0.01035 0.01241 0.01359 0.01423 0.01723 0.01896 0.01977 0.02336 0.02811 0.03104 0.03336 0.03547 0.03695 0.03952 0.04360 0.04555 0.04638 0.04812 0.05197 0.05376 0.05636 0.05712 0.05834 0.05983 0.06037 0.06185 0.06350 0.06424 0.06489 0.06635 0.06755 0.06979 0.07157 0.07384 0.07700 0.07868 0.08188 0.08308 0.08502 0.09117 0.09725 0.09882 0.10154 0.10652 0.11021 0.13445 0.15890 0.16047 0.19136 0.22867 0.31130 0.35610 0.40067 0.41866 0.43497 0.46036 0.48289 0.48496 0.49195 0.49832 0.50665 0.51112 0.51388 0.51517 0.52523 0.53840 0.54789 0.54879 0.54925 0.54981 0.55780 0.56769 -3.69478712e-08 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.71675 2.67762 2.71850 2.70525 3.56260 1.85461 3.44438 3.38859 3.37627 1.85073 3.54574 1.85829 3.43118 3.36204 1.86445 1.85164 1.85325 3.51717 1.85182 1.85830 3.43290 3.49743 1.83238 1.83325 3.56330 1.82375 1.84864 1.85670 1.83735 1.83719 1.82573 1.82576 1.88694 1.86974 1.90248 1.87202 1.97486 1.95382 2.05480 1.95478 2.16899 2.06753 1.92027 1.83907 1.43803 1.80267 1.76013 1.78353 1.81684 1.70524 1.80460 1.77379 1.79546 1.59519 1.79624 1.59874 1.65072 1.56835 1.83184 1.90361 1.66972 1.70020 1.79632 1.73951 1.56231 1.80705 1.87635 1.89291 1.82513 3.17409 2.90924 2.96119 3.01512 2.86272 2.93572 2.96271 3.16473 2.86319 3.05382 2.91195 3.14822 3.23903 3.09551 3.21766 3.19045 2.95667 3.20622 3.13709 3.10567 3.14660 3.24492 1.23204 -3.02874 -0.85261 3.09523 0.71738 -1.04172 0.99518 -1.38267 3.14142 -1.12267 2.78267 1.02357 -1.21823 0.49467 -2.51730 -0.69356 1.31614 3.13989 -0.47031 1.35343 2.67919 0.90732 -1.39813 3.11319 0.49879 -1.27308 0.95212 -1.01828 -2.83459 1.47819 -1.31901 2.99377 0.40220 2.19010 -1.37254 0.41536 -1.27118 0.61950 0.55415 2.44482 -0.47078 -2.28441 1.34355 -0.47008 -1.25854 -2.94816 0.59929 -1.09033 2.23159 0.42873 0.61531 -1.18755 -2.23319 -0.53053 -0.43712 1.26554 -1.40853 0.39247 0.24017 2.04118 -0.00000 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 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 0.00001 -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 -0.00004 0.00002 0.00001 -0.00000 0.00010 -0.00002 0.00001 -0.00006 0.00018 -0.00001 0.00005 -0.00001 0.00008 0.00007 -0.00001 -0.00001 -0.00000 0.00015 0.00001 0.00000 -0.00024 -0.00018 0.00000 -0.00001 0.00023 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00011 0.00008 -0.00003 0.00011 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00026 0.00006 0.00007 -0.00000 -0.00004 0.00001 0.00004 0.00005 0.00007 0.00004 0.00062 0.00003 -0.00013 0.00000 0.00003 -0.00003 0.00002 -0.00007 -0.00020 0.00000 -0.00007 0.00000 0.00001 -0.00008 -0.00010 0.00010 0.00000 -0.00003 -0.00015 0.00009 -0.00011 0.00002 -0.00004 0.00008 0.00006 -0.00015 -0.00020 0.00014 0.00006 -0.00001 0.00002 -0.00000 0.00016 0.00017 0.00015 -0.00004 0.00015 0.00018 -0.00005 0.00014 0.00017 -0.00003 0.00016 0.00019 -0.00011 -0.00009 -0.00030 -0.00027 -0.00015 -0.00012 -0.00025 -0.00022 0.00010 -0.00020 0.00024 -0.00006 0.00021 -0.00009 0.00005 0.00019 -0.00018 -0.00004 -0.00015 -0.00000 -0.00005 -0.00007 -0.00002 -0.00004 0.00035 0.00101 0.00034 0.00100 -0.00030 -0.00034 -0.00021 -0.00025 -0.00004 -0.00006 0.00002 0.00001 0.00001 0.00002 0.00005 0.00005 0.00006 -0.00008 0.00007 -0.00007 0.00008 0.00010 0.00014 0.00016 -0.00005 0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00011 -0.00002 0.00012 0.00000 -0.00004 0.00001 0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00010 0.00001 0.00000 0.00000 -0.00014 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00006 0.00009 -0.00010 0.00005 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00013 -0.00009 -0.00026 0.00002 -0.00014 0.00001 0.00009 0.00010 0.00010 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00011 -0.00008 0.00001 -0.00008 -0.00007 0.00001 0.00009 -0.00005 0.00009 -0.00004 0.00008 -0.00008 -0.00000 -0.00000 0.00001 -0.00003 -0.00005 0.00008 0.00002 -0.00020 0.00006 -0.00001 -0.00002 -0.00003 0.00011 0.00002 0.00009 -0.00009 0.00009 0.00009 0.00008 -0.00014 -0.00008 -0.00001 -0.00017 -0.00010 -0.00003 -0.00013 -0.00007 0.00001 -0.00003 -0.00014 -0.00000 0.00002 0.00004 0.00006 0.00003 0.00005 -0.00012 0.00003 0.00002 0.00016 -0.00001 0.00013 -0.00039 -0.00035 -0.00048 -0.00044 -0.00055 -0.00050 0.00004 0.00004 0.00003 0.00003 -0.00006 -0.00000 -0.00006 0.00000 0.00007 0.00006 -0.00005 -0.00006 -0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00005 0.00009 0.00010 -0.00008 -0.00006 -0.00007 -0.00005 -0.00003 -0.00002 0.00007 0.00008 -0.00009 0.00005 0.00007 -0.00002 0.00010 -0.00003 0.00013 -0.00008 0.00030 -0.00001 0.00001 0.00000 0.00010 0.00002 0.00000 0.00000 -0.00001 0.00016 0.00001 0.00000 -0.00014 -0.00018 0.00001 -0.00001 0.00009 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00005 0.00009 -0.00021 0.00012 -0.00006 0.00012 -0.00004 0.00006 -0.00003 0.00001 -0.00002 0.00012 -0.00004 -0.00019 0.00001 -0.00018 0.00002 0.00012 0.00015 0.00016 0.00002 0.00066 0.00002 -0.00012 -0.00000 -0.00008 -0.00011 0.00003 -0.00015 -0.00027 0.00001 0.00002 -0.00005 0.00010 -0.00012 -0.00001 0.00002 0.00000 -0.00003 -0.00014 0.00006 -0.00016 0.00010 -0.00003 -0.00012 0.00012 -0.00016 -0.00022 0.00011 0.00017 0.00001 0.00011 -0.00009 0.00024 0.00026 0.00023 -0.00018 0.00007 0.00018 -0.00022 0.00003 0.00014 -0.00016 0.00009 0.00020 -0.00013 -0.00023 -0.00030 -0.00025 -0.00011 -0.00006 -0.00022 -0.00017 -0.00002 -0.00017 0.00026 0.00011 0.00020 0.00004 -0.00034 -0.00016 -0.00066 -0.00048 -0.00069 -0.00051 -0.00001 -0.00003 0.00001 -0.00001 0.00029 0.00101 0.00028 0.00100 -0.00023 -0.00029 -0.00026 -0.00032 -0.00007 -0.00007 -0.00005 -0.00006 -0.00005 -0.00004 0.00014 0.00015 -0.00002 -0.00014 0.00000 -0.00012 0.00005 0.00007 0.00021 0.00024 2.71666 2.67767 2.71857 2.70523 3.56270 1.85458 3.44450 3.38851 3.37657 1.85072 3.54575 1.85829 3.43128 3.36206 1.86446 1.85164 1.85324 3.51732 1.85183 1.85830 3.43275 3.49725 1.83239 1.83325 3.56338 1.82375 1.84863 1.85671 1.83736 1.83719 1.82573 1.82576 1.88695 1.86976 1.90250 1.87199 1.97487 1.95379 2.05485 1.95487 2.16878 2.06765 1.92021 1.83919 1.43798 1.80273 1.76009 1.78353 1.81683 1.70536 1.80456 1.77360 1.79547 1.59501 1.79627 1.59887 1.65086 1.56851 1.83187 1.90427 1.66974 1.70009 1.79631 1.73943 1.56221 1.80708 1.87620 1.89265 1.82514 3.17411 2.90919 2.96129 3.01500 2.86270 2.93575 2.96271 3.16470 2.86306 3.05387 2.91178 3.14832 3.23900 3.09539 3.21778 3.19029 2.95645 3.20633 3.13726 3.10568 3.14671 3.24483 1.23229 -3.02848 -0.85238 3.09505 0.71745 -1.04154 0.99496 -1.38263 3.14156 -1.12283 2.78276 1.02377 -1.21836 0.49444 -2.51760 -0.69380 1.31603 3.13983 -0.47053 1.35326 2.67917 0.90715 -1.39787 3.11330 0.49898 -1.27304 0.95178 -1.01844 -2.83525 1.47771 -1.31970 2.99326 0.40219 2.19007 -1.37253 0.41535 -1.27089 0.62051 0.55443 2.44582 -0.47101 -2.28470 1.34329 -0.47040 -1.25861 -2.94823 0.59924 -1.09038 2.23155 0.42869 0.61545 -1.18740 -2.23321 -0.53067 -0.43712 1.26542 -1.40848 0.39255 0.24038 2.04141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001633 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.847445e-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 R32 1 1 1 1 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 16 18 18 20 22 22 25 25 28 28 2 3 4 5 27 6 14 15 28 18 25 16 22 10 20 11 14 16 13 15 24 20 17 19 23 21 23 24 26 27 29 30 1.4376 1.4169 1.4386 1.4316 1.8852 0.9814 1.8227 1.7932 1.7866 0.9794 1.8763 0.9834 1.8157 1.7791 0.9866 0.9798 0.9807 1.8612 0.9799 0.9834 1.8166 1.8508 0.9697 0.9701 1.8856 0.9651 0.9783 0.9825 0.9723 0.9722 0.9661 0.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 14 9 9 11 13 13 15 8 8 11 7 7 19 9 9 13 8 8 23 7 7 26 6 6 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 27 6 14 15 14 15 15 11 14 14 15 24 24 11 17 17 19 23 23 13 21 21 23 24 24 26 27 27 29 30 30 108.1136 107.128 109.004 107.2591 113.1509 111.9458 117.7312 112.0006 124.2742 118.4606 110.0235 105.371 82.3928 103.2853 100.8478 102.1885 104.0975 97.7031 103.396 101.6309 102.8722 91.3976 102.9172 91.6013 94.579 89.8599 104.957 109.0689 95.6679 97.4145 102.9213 99.6666 89.5139 103.5363 107.5068 108.456 104.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 18 16 10 10 12 5 5 18 12 4 5 18 16 10 10 12 5 5 18 12 6 7 8 9 11 13 14 15 23 24 27 6 7 8 9 11 13 14 15 23 24 28 25 22 20 16 20 10 12 22 22 25 28 25 22 20 16 20 10 12 22 22 3 1 1 7 1 8 8 7 5 2 8 3 1 1 7 1 8 8 7 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.8617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.6873 169.6637 172.7536 164.0217 168.2045 169.7507 181.3259 164.049 174.9709 166.8423 180.3798 185.5827 177.3599 184.3582 182.7993 169.4047 183.703 179.7418 177.9418 180.2869 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 15 15 1 1 6 6 14 14 1 1 14 14 15 15 9 9 14 14 11 11 14 14 15 15 24 24 13 13 15 15 11 11 17 17 7 7 19 19 19 19 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 4 4 4 5 5 5 5 5 5 5 5 5 25 25 10 10 10 10 10 10 12 12 12 12 12 12 28 28 28 28 28 28 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 27 27 27 6 14 15 6 14 15 6 14 15 7 26 9 11 9 11 9 11 13 24 13 24 13 24 29 30 29 30 29 30 8 17 8 17 13 21 13 21 9 21 9 21 8 23 8 23 23 24 23 24 8 24 8 24 26 27 26 70.5909 -173.5338 -48.8508 177.3435 41.1028 -59.6862 57.0197 -79.221 179.99 -64.324 159.4353 58.6463 -69.7995 28.3422 -144.2306 -39.7378 75.4095 179.9024 -26.9468 77.546 153.5062 51.9859 -80.1071 178.3726 28.5783 -72.942 54.5527 -58.3432 -162.41 84.694 -75.5735 171.5306 23.0443 125.4836 -78.6408 23.7986 -72.8331 35.4947 31.7502 140.078 -26.9737 -130.8872 76.9798 -26.9336 -72.1092 -168.9171 34.3367 -62.4713 127.8608 24.5645 35.2549 -68.0414 -127.9523 -30.3971 -25.0451 72.5102 -80.7031 22.4869 13.7609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0323823363 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.7759,-1.4078,.8548;-1.0369,-.266,1.6392;-.5814,-2.511,1.7026;-1.9393,-1.6843,.0754;.371,-1.1563,.0222;.6564,-1.9841,-.4169;-2.724,1.6427,-.2508;.7826,2.6678,.985;3.0677,.9638,-.8124;2.7032,.2962,.7653;2.2664,1.0749,1.1709;.4325,.7967,-2.0113;1.3914,.9861,-2.0599;1.9544,-.2864,.5463;.3641,.1137,-1.3177;1.2442,2.3916,1.8126;.5918,1.8519,2.2701;-2.5751,2.2006,.5396;-2.1843,1.5872,1.1714;3.1467,1.3465,-1.7164;3.0973,2.2969,-1.573;-.1072,3.0562,-.4311;-1.0036,2.8658,-.088;.082,2.2933,-1.0133;-2.7175,.5089,-1.6671;-1.8577,.7354,-2.0409;-2.5418,-.2967,-1.1613;.9565,-3.6554,-1.014;.0941,-3.8508,-1.3956;.9453,-4.1229,-.1718; 0.000000 1.409610 0.000000 1.404901 2.291701 0.000000 1.427420 2.295999 2.274892 0.000000 1.439415 2.321523 2.359245 2.370480 0.000000 2.000300 3.169688 2.510408 2.659000 0.979568 0.000000 3.784503 3.171923 5.065535 3.433819 4.181825 4.960698 0.000000 4.365303 3.513568 5.403289 5.213164 3.964863 4.860190 3.856670 0.000000 4.814274 4.936575 5.631640 5.733332 3.530392 3.828949 5.858295 3.369815 0.000000 3.875057 3.881759 4.421317 5.094305 2.846313 3.284357 5.683290 3.059627 1.751422 0.000000 3.939423 3.595630 4.609935 5.147954 3.144908 3.804045 5.219856 2.184793 2.141912 0.980673 0.000000 3.812472 4.076092 5.075673 4.016932 2.820167 3.213322 3.711946 3.549834 2.899942 3.621643 3.683339 0.000000 4.350107 4.598596 5.502563 4.773298 3.156946 3.473028 4.543111 3.531264 2.089727 3.190400 3.348363 0.978582 0.000000 2.967698 3.184712 3.565967 4.163787 1.881145 2.344102 5.122886 3.208233 2.156051 0.973732 1.529903 3.167184 2.954468 0.000000 2.886879 3.293878 4.111560 3.237138 1.846115 2.301655 3.607217 3.464230 2.878849 3.137488 3.276549 0.975914 1.538648 2.482711 0.000000 4.408360 3.506575 5.232697 5.455851 4.068943 4.946085 4.534843 0.987079 3.500659 2.759808 1.786191 4.222012 4.122343 3.046297 3.970227 0.000000 3.807746 2.745155 4.553401 4.871167 3.761819 4.683940 4.170515 1.534188 4.052217 3.023679 2.148511 4.412451 4.487537 3.065999 3.993198 0.962413 0.000000 4.044305 3.107887 5.246585 3.963851 4.496184 5.373010 0.978794 3.419156 5.932801 5.615866 5.010508 4.186095 4.895365 5.167329 4.054989 4.030375 3.625700 0.000000 3.324686 2.229265 4.432496 3.458906 3.921380 4.831879 1.522116 3.163099 5.648705 5.071478 4.480095 4.195535 4.856765 4.585881 3.855003 3.579546 2.997398 0.963396 0.000000 5.439126 5.600164 6.361511 6.185810 4.122069 4.356991 6.058054 3.825141 0.984866 2.731016 3.030674 2.784964 1.824574 3.034465 3.069524 4.143133 4.761808 6.209417 6.067685 0.000000 5.883931 5.829036 6.883204 6.628346 4.679965 5.061758 6.005278 3.469707 1.535120 3.102526 3.116538 3.089276 2.205741 3.531484 3.507450 3.860813 4.609282 6.053762 5.994271 0.962322 0.000000 4.693415 4.023344 5.980979 5.107487 4.263783 5.097912 2.979636 1.716940 3.821458 4.116725 3.482203 2.809608 3.030515 4.047084 3.109159 2.702260 3.039042 2.786543 3.006781 3.893904 3.485589 0.000000 4.382205 3.576553 5.682811 4.648196 4.251923 5.136680 2.117097 2.093060 4.551673 4.590333 3.935038 3.169035 3.627321 4.369026 3.310101 2.981537 3.022244 1.818178 2.148231 4.710040 4.398460 0.978569 0.000000 4.233617 3.851878 5.558541 4.592661 3.613221 4.356808 2.979650 2.150342 3.274447 3.744602 3.320566 1.832671 2.125657 3.548647 2.218764 3.057109 3.351921 3.078970 3.226107 3.283686 3.066774 0.978180 1.537058 0.000000 3.715329 3.789003 5.003800 2.907285 3.894300 4.377425 1.814249 4.893376 5.865683 5.945279 5.763136 3.181821 4.155100 5.230563 3.126403 5.598967 5.315751 2.784136 3.082867 5.923919 6.084212 3.851042 3.314520 3.383642 0.000000 3.761478 3.901221 5.116839 3.215660 3.578001 4.044029 2.185900 4.456639 5.081482 5.373089 5.238249 2.291262 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4.031439 4.427101 6.816629 6.464185 7.272225 6.648595 6.094793 6.914315 7.260501 7.255796 6.528429 6.091454 5.912133 5.270611 0.963274 1.515370 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 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0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5663,.4447,-.7337;.5094,1.1406,-1.4159;2.607,.2028,-1.6644;2.0867,1.3393,.2655;1.0382,-.7539,-.1559;1.7338,-1.286,.287;-.5731,2.8612,.9563;-2.4812,.4114,-1.2967;-1.8011,-2.8157,.0878;-.924,-2.3191,-1.3783;-1.4624,-1.5761,-1.722;-1.0174,-.5576,1.7;-1.4803,-1.4171,1.6145;-.1557,-1.8536,-.985;-.2875,-.6123,1.0433;-2.101,.1177,-2.1547;-1.2048,.4874,-2.1317;-.9588,3.1368,.0993;-.4566,2.6116,-.5434;-2.2069,-2.9923,.9695;-3.155,-2.8708,.8362;-2.8684,1.0525,.3573;-2.3546,1.8796,.2631;-2.2591,.4719,.8642;.2684,1.9414,2.3586;-.2737,1.1344,2.373;.9995,1.7137,1.7595;2.9579,-2.2844,1.1218;3.4013,-1.7201,1.7685;3.6486,-2.5157,.487; 0.4654886 0.4220827 0.3424575 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= 1.21D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 1.41120139e+00 -5.31825913e-01 6.52698915e-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 0.006212013 0.003198005 -0.005145015 -0.002089818 0.008913781 0.004435664 0.001556839 -0.008449018 0.007311024 -0.007853022 0.000191483 -0.006043908 0.002960828 0.001701346 -0.002282701 -0.000612769 0.000716917 0.000639330 -0.001039928 -0.001283430 -0.002400330 -0.000780276 0.000947017 -0.001368990 -0.000132284 -0.001220843 0.002232034 0.004106482 -0.000192049 0.000158425 -0.000702379 0.001481857 0.001307243 -0.003218719 0.002488090 -0.002417794 0.001682632 -0.000061099 -0.000231248 -0.004525104 -0.003128018 -0.001047873 -0.000771881 -0.003796111 0.003524754 0.003048566 0.001125416 0.000964859 -0.002518548 -0.002036648 0.002459395 -0.001011213 0.003283940 0.000306726 0.002080646 -0.003697468 0.003371182 0.000739200 -0.001217641 -0.002601658 0.000615404 0.003536800 -0.000457962 0.001118668 0.003003765 -0.000228503 -0.002192530 0.000288067 0.000580942 0.000430427 -0.002514253 -0.002478150 -0.002832107 0.001884366 -0.000626021 0.004271353 0.001062765 -0.001859210 0.001030712 -0.004472711 0.003035307 0.002215048 0.000629478 -0.001637867 -0.002715888 -0.000671357 -0.002427495 0.000927649 -0.001712445 0.002927839 0.008913781 0.002914995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59285051148 -1012.59285125474 -0.000000743263 -1012.59285125734 -0.000000002602 -1012.59285126277 -0.000000005430 -1012.59285126304 -0.000000000268 -1012.59285126303 0.000000000011 -1012.59285126 6 1.009306936309e+03 -4.556204058726e+03 1.464789449070e+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) PT28110.100S Tue Aug 1 18:50:59 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 1.011451 -0.479012 -0.462954 -0.492748 -0.989554 0.469240 0.390232 0.418193 0.427277 -0.806693 0.397302 -0.855578 0.430813 0.391159 0.411763 -0.713693 0.299266 -0.719817 0.323772 -0.745930 0.312227 -0.824660 0.400578 0.399617 -0.653542 0.344673 0.311459 -0.631716 0.318455 0.318418 -1.00000 -24.64435 -24.63758 -24.63249 -19.13829 -19.12142 -19.11947 -19.11760 -19.11525 -19.11351 -19.11066 -19.11013 -19.10601 -6.84802 -1.19126 -1.15045 -1.14406 -1.02665 -1.01959 -1.01405 -1.00876 -1.00275 -1.00214 -0.99774 -0.98776 -0.98501 -0.57053 -0.53903 -0.53678 -0.53058 -0.52662 -0.52407 -0.52224 -0.51620 -0.51469 -0.50854 -0.49280 -0.48819 -0.44089 -0.42337 -0.41808 -0.41306 -0.41122 -0.40571 -0.40237 -0.39812 -0.39564 -0.39321 -0.39167 -0.37809 -0.37518 -0.36467 -0.35005 -0.32932 -0.32326 -0.31966 -0.31624 -0.31586 -0.31505 -0.31182 -0.31008 -0.30861 -0.00377 0.01877 0.02836 0.03126 0.05716 0.07558 0.07676 0.08610 0.09320 0.10685 0.12132 0.12471 0.12909 0.12990 0.13268 0.14118 0.14456 0.15331 0.15938 0.16500 0.17308 0.17706 0.18003 0.19010 0.19174 0.19468 0.20029 0.20729 0.21181 0.21745 0.22398 0.22563 0.23107 0.23608 0.24067 0.24345 0.24540 0.25388 0.25863 0.26163 0.26375 0.27245 0.27355 0.27682 0.27777 0.28113 0.28376 0.29042 0.29129 0.29726 0.31128 0.31893 0.32067 0.32680 0.33675 0.34263 0.35344 0.36030 0.37778 0.39740 0.41452 0.42629 0.43889 0.44686 0.45769 0.46953 0.48690 0.49501 0.50566 0.51528 0.51797 0.52147 0.52620 0.54276 0.55167 0.55809 0.56248 0.56642 0.57450 0.58258 0.58614 0.59921 0.60325 0.62492 0.64678 0.65657 0.66351 0.67082 0.67887 0.68701 0.70590 0.71085 0.74090 0.77545 0.93825 0.94716 0.96036 0.96153 0.96929 0.97919 0.99778 1.00414 1.00966 1.02357 1.03057 1.04491 1.04816 1.05463 1.05729 1.06132 1.07224 1.07285 1.08836 1.09378 1.10175 1.10492 1.12041 1.12812 1.14954 1.16198 1.16484 1.18316 1.22287 1.24863 1.25269 1.26416 1.28227 1.29088 1.30039 1.30820 1.30929 1.32085 1.33081 1.34375 1.35519 1.36238 1.36954 1.37109 1.38127 1.38742 1.39870 1.40685 1.41639 1.42385 1.43328 1.43814 1.44450 1.45563 1.46634 1.47421 1.48287 1.49824 1.49877 1.51228 1.52242 1.53675 1.54219 1.55673 1.55934 1.58164 1.58758 1.60381 1.63247 1.66314 1.67053 1.67107 1.68666 1.70269 1.70809 1.72328 1.74506 1.74735 1.77065 1.78918 1.80597 1.81919 1.84850 1.90276 1.96438 1.99632 2.03981 2.07192 2.09779 2.13497 2.14882 2.17757 2.22093 2.24170 2.24761 2.27566 2.29851 2.31464 2.31968 2.32650 2.35541 2.37131 2.39373 2.41031 2.44635 2.45682 2.52576 2.57156 2.58432 2.61147 2.65025 2.65335 2.68560 2.70025 2.70832 2.73624 2.74513 2.75417 2.78445 2.79854 2.82367 2.83836 2.87981 2.90240 3.08000 3.08546 3.09035 3.10196 3.11148 3.11331 3.12137 3.12873 3.12990 3.14417 3.14959 3.15340 3.15840 3.16245 3.17216 3.17501 3.19039 3.19330 3.24565 3.31264 3.31678 3.33460 3.34681 3.36605 3.37080 3.39039 3.41348 3.55584 3.67001 3.68410 3.69483 3.71924 3.74278 3.75536 3.78368 3.78841 3.80624 3.81471 3.82284 3.83661 3.84999 3.86204 3.87912 3.88997 3.90462 3.91234 3.92352 3.92762 3.94142 3.95350 3.95543 3.97172 3.98215 4.04321 4.10777 4.21067 4.23958 4.37701 4.65243 4.66787 5.00237 5.01918 5.03419 5.04508 5.04659 5.05544 5.06679 5.10936 5.14377 5.34711 5.38248 5.38964 5.39755 5.41078 5.43354 5.45753 5.49732 5.52758 5.59559 5.66584 5.67794 5.68076 5.69179 5.70745 5.72134 5.75641 5.80958 6.33513 6.36254 6.37990 6.42525 6.43990 6.47055 6.51436 6.63048 6.66064 14.56890 49.87806 49.88486 49.90856 49.92319 49.93490 49.94288 49.95861 49.98317 49.99709 66.83915 66.86110 66.86630 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 1.011323 -0.492433 -0.457031 -0.503099 -0.933707 0.480935 0.374196 0.394408 0.413448 -0.766635 0.366328 -0.890673 0.459649 0.377582 0.407010 -0.712905 0.313398 -0.723859 0.332635 -0.737317 0.312961 -0.791013 0.370703 0.399137 -0.676489 0.369284 0.305372 -0.655157 0.326491 0.325458 -1.00000 1.77414741e+00 -1.76332960e+00 1.19261439e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5094 -4.4819 3.0313 7.0436 -90.7990 -120.6278 -110.1976 -4.7698 5.6036 -5.2320 16.4091 -13.4197 -2.9895 -4.7698 5.6036 -5.2320 91.5781 -5.1896 2.7314 39.0908 -84.6981 50.2467 23.2963 -1.7178 -22.6430 -2.0084 -1633.8435 -2146.5490 -1145.1874 -31.0951 86.4999 -11.1975 -0.3078 -25.4838 -74.2874 -515.3721 -519.6509 -544.6901 -23.1230 -11.1119 -30.1084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5928513 4.542E-9 8.603E-6 -10.5912576,12.4968006,-1.9055431,4.9017379,-0.4567436,3.3910321 C01 [X(B1F3H17O9)] 0.7842957 -2.3034408 -1.3260092 0.000013275 0.000016217 0.000009825 0.000004769 -0.000006931 -0.000000395 -0.000002805 -0.000011668 -0.000002280 -0.000027554 -0.000007271 -0.000015560 -0.000003538 -0.000005760 -0.000010932 0.000002959 0.000000893 -0.000006239 0.000000864 -0.000002999 -0.000004454 0.000011329 -0.000005387 -0.000010738 0.000006040 0.000000332 0.000014309 -0.000000399 -0.000010334 -0.000003838 -0.000008337 0.000001051 0.000005338 -0.000003269 -0.000006646 -0.000001141 0.000003028 0.000004388 -0.000001665 0.000008273 0.000000630 -0.000004054 -0.000002115 0.000008349 0.000002190 -0.000006282 0.000000309 0.000021418 0.000004537 -0.000011782 0.000004269 0.000016218 0.000012078 -0.000001330 -0.000000956 -0.000009469 0.000008173 -0.000016337 0.000002315 -0.000009402 0.000012570 0.000005308 0.000010087 0.000004292 0.000002359 0.000009782 -0.000013988 -0.000003741 0.000009614 0.000004775 0.000006410 0.000007939 -0.000016961 0.000000610 -0.000003606 0.000012873 0.000014477 0.000003876 0.000001579 0.000001873 0.000002788 -0.000001621 0.000000159 -0.000014650 -0.000005919 0.000005157 -0.000008943 0.000002697 -0.000000929 -0.000010381 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:-.7346,-1.1889,1.0435;-.883,.0671,1.727;-.5936,-2.2072,2.0187;-1.9656,-1.4374,.3418;.3821,-1.1053,.1517;.5495,-1.9557,-.3087;-2.7328,1.5367,-.3171;.6632,2.651,1.0773;3.0764,.8981,-.8969;2.7224,.2987,.7404;2.2887,1.0643,1.1716;.3581,.814,-1.8543;1.31,.9768,-2.021;1.9629,-.2948,.5595;.3523,.1372,-1.1409;1.0335,2.2367,1.8885;.4165,1.5086,2.0602;-2.654,2.0304,.525;-2.1619,1.4157,1.0916;3.1402,1.1832,-1.8393;3.3491,2.1246,-1.8011;-.2243,3.1474,-.427;-1.1167,2.9343,-.0874;-.0023,2.3599,-.9709;-2.4941,.378,-1.7735;-1.5917,.6281,-2.035;-2.3557,-.3586,-1.1542;.887,-3.4748,-1.1865;.0714,-3.7411,-1.6307;1.0499,-4.1727,-.5385; Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization acidity/ CONF33 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:-.7346,-1.1889,1.0435;-.883,.0671,1.727;-.5936,-2.2072,2.0187;-1.9656,-1.4374,.3418;.3821,-1.1053,.1517;.5495,-1.9557,-.3087;-2.7328,1.5367,-.3171;.6632,2.651,1.0773;3.0764,.8981,-.8969;2.7224,.2987,.7404;2.2887,1.0643,1.1716;.3581,.814,-1.8543;1.31,.9768,-2.021;1.9629,-.2948,.5595;.3523,.1372,-1.1409;1.0335,2.2367,1.8885;.4165,1.5086,2.0602;-2.654,2.0304,.525;-2.1619,1.4157,1.0916;3.1402,1.1832,-1.8393;3.3491,2.1246,-1.8011;-.2243,3.1474,-.427;-1.1167,2.9343,-.0874;-.0023,2.3599,-.9709;-2.4941,.378,-1.7735;-1.5917,.6281,-2.035;-2.3557,-.3586,-1.1542;.887,-3.4748,-1.1865;.0714,-3.7411,-1.6307;1.0499,-4.1727,-.5385; Optimization acidity/ CONF33 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/CONF33/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 R32 1 1 1 1 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 16 18 18 20 22 22 25 25 28 28 2 3 4 5 27 6 14 15 28 18 25 16 22 10 20 11 14 16 13 15 24 20 17 19 23 21 23 24 26 27 29 30 1.4376 1.4169 1.4386 1.4316 1.8852 0.9814 1.8227 1.7932 1.7866 0.9794 1.8763 0.9834 1.8157 1.7791 0.9866 0.9798 0.9807 1.8612 0.9799 0.9834 1.8166 1.8508 0.9697 0.9701 1.8856 0.9651 0.9783 0.9825 0.9723 0.9722 0.9661 0.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 14 9 9 11 13 13 15 8 8 11 7 7 19 9 9 13 8 8 23 7 7 26 6 6 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 27 6 14 15 14 15 15 11 14 14 15 24 24 11 17 17 19 23 23 13 21 21 23 24 24 26 27 27 29 30 30 108.1136 107.128 109.004 107.2591 113.1509 111.9458 117.7312 112.0006 124.2742 118.4606 110.0235 105.371 82.3928 103.2853 100.8478 102.1885 104.0975 97.7031 103.396 101.6309 102.8722 91.3976 102.9172 91.6013 94.579 89.8599 104.957 109.0689 95.6679 97.4145 102.9213 99.6666 89.5139 103.5363 107.5068 108.456 104.5723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 18 16 10 10 12 5 5 18 12 4 5 18 16 10 10 12 5 5 18 12 4 6 7 8 9 11 13 14 15 23 24 27 6 7 8 9 11 13 14 15 23 24 27 28 25 22 20 16 20 10 12 22 22 25 28 25 22 20 16 20 10 12 22 22 25 3 1 1 7 1 8 8 7 5 2 8 3 1 1 7 1 8 8 7 5 2 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.8617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.6873 169.6637 172.7536 164.0217 168.2045 169.7507 181.3259 164.049 174.9709 166.8423 180.3798 185.5827 177.3599 184.3582 182.7993 169.4047 183.703 179.7418 177.9418 180.2869 185.9204 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 15 15 1 1 6 6 14 14 1 1 14 14 15 15 9 9 14 14 11 11 14 14 15 15 24 24 13 13 15 15 11 11 17 17 7 7 19 19 19 19 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 4 4 4 5 5 5 5 5 5 5 5 5 25 25 10 10 10 10 10 10 12 12 12 12 12 12 28 28 28 28 28 28 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 6 14 15 6 14 15 6 14 15 7 26 9 11 9 11 9 11 13 24 13 24 13 24 29 30 29 30 29 30 8 17 8 17 13 21 13 21 9 21 9 21 8 23 8 23 23 24 23 24 8 24 8 24 26 27 26 27 70.5909 -173.5338 -48.8508 177.3435 41.1028 -59.6862 57.0197 -79.221 179.99 -64.324 159.4353 58.6463 -69.7995 28.3422 -144.2306 -39.7378 75.4095 179.9024 -26.9468 77.546 153.5062 51.9859 -80.1071 178.3726 28.5783 -72.942 54.5527 -58.3432 -162.41 84.694 -75.5735 171.5306 23.0443 125.4836 -78.6408 23.7986 -72.8331 35.4947 31.7502 140.078 -26.9737 -130.8872 76.9798 -26.9336 -72.1092 -168.9171 34.3367 -62.4713 127.8608 24.5645 35.2549 -68.0414 -127.9523 -30.3971 -25.0451 72.5102 -80.7031 22.4869 13.7609 116.9508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00042 0.00118 0.00146 0.00153 0.00206 0.00242 0.00274 0.00314 0.00347 0.00406 0.00413 0.00416 0.00495 0.00564 0.00585 0.00691 0.00707 0.00777 0.00832 0.00876 0.00898 0.00992 0.01022 0.01054 0.01108 0.01123 0.01221 0.01252 0.01299 0.01378 0.01401 0.01452 0.01493 0.01533 0.01546 0.01578 0.01644 0.01738 0.01741 0.01861 0.01928 0.02020 0.02175 0.02359 0.02462 0.02922 0.03273 0.04499 0.05338 0.05498 0.05616 0.05842 0.06119 0.06296 0.06893 0.07157 0.07389 0.07939 0.08930 0.11854 0.13712 0.17832 0.19699 0.22925 0.26949 0.31195 0.38261 0.39588 0.43087 0.43639 0.43944 0.44964 0.46073 0.46408 0.46806 0.47332 0.47423 0.48792 0.49721 0.50052 0.50494 0.52295 0.52594 0.52664 Angle between quadratic step and forces= 71.43 degrees. 1 2 3 0.00137423 0.00000315 0.00000000 0.00000327 0.00000050 0.00000050 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.71675 2.67762 2.71850 2.70525 3.56260 1.85461 3.44438 3.38859 3.37627 1.85073 3.54574 1.85829 3.43118 3.36204 1.86445 1.85164 1.85325 3.51717 1.85182 1.85830 3.43290 3.49743 1.83238 1.83325 3.56330 1.82375 1.84864 1.85670 1.83735 1.83719 1.82573 1.82576 1.88694 1.86974 1.90248 1.87202 1.97486 1.95382 2.05480 1.95478 2.16899 2.06753 1.92027 1.83907 1.43803 1.80267 1.76013 1.78353 1.81684 1.70524 1.80460 1.77379 1.79546 1.59519 1.79624 1.59874 1.65072 1.56835 1.83184 1.90361 1.66972 1.70020 1.79632 1.73951 1.56231 1.80705 1.87635 1.89291 1.82513 3.17409 2.90924 2.96119 3.01512 2.86272 2.93572 2.96271 3.16473 2.86319 3.05382 2.91195 3.14822 3.23903 3.09551 3.21766 3.19045 2.95667 3.20622 3.13709 3.10567 3.14660 3.24492 1.23204 -3.02874 -0.85261 3.09523 0.71738 -1.04172 0.99518 -1.38267 3.14142 -1.12267 2.78267 1.02357 -1.21823 0.49467 -2.51730 -0.69356 1.31614 3.13989 -0.47031 1.35343 2.67919 0.90732 -1.39813 3.11319 0.49879 -1.27308 0.95212 -1.01828 -2.83459 1.47819 -1.31901 2.99377 0.40220 2.19010 -1.37254 0.41536 -1.27118 0.61950 0.55415 2.44482 -0.47078 -2.28441 1.34355 -0.47008 -1.25854 -2.94816 0.59929 -1.09033 2.23159 0.42873 0.61531 -1.18755 -2.23319 -0.53053 -0.43712 1.26554 -1.40853 0.39247 0.24017 2.04118 -0.00000 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00016 -0.00001 -0.00019 -0.00001 0.00020 0.00003 0.00016 0.00003 -0.00015 0.00004 -0.00031 -0.00016 0.00002 0.00002 -0.00002 0.00007 0.00001 -0.00001 0.00051 -0.00063 0.00000 0.00001 -0.00188 -0.00000 0.00010 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00008 0.00020 -0.00023 0.00026 -0.00054 0.00034 0.00004 0.00091 -0.00049 0.00002 -0.00000 -0.00033 -0.00025 -0.00091 0.00006 -0.00029 0.00004 0.00092 0.00080 0.00069 0.00013 0.00482 -0.00002 0.00016 -0.00012 -0.00081 -0.00011 0.00000 -0.00045 0.00013 0.00002 0.00041 -0.00004 0.00033 -0.00032 0.00012 0.00057 -0.00001 0.00011 0.00041 -0.00060 0.00024 0.00031 0.00013 -0.00060 0.00072 -0.00022 -0.00104 0.00005 0.00025 -0.00001 0.00067 0.00013 0.00069 0.00070 0.00070 -0.00091 0.00006 -0.00004 -0.00097 0.00000 -0.00010 -0.00093 0.00004 -0.00006 0.00008 -0.00079 -0.00114 -0.00027 -0.00041 0.00045 -0.00084 0.00003 0.00016 0.00055 0.00087 0.00125 0.00031 0.00069 -0.00063 -0.00059 -0.00134 -0.00130 -0.00144 -0.00140 -0.00048 -0.00045 -0.00009 -0.00005 0.00141 0.00662 0.00144 0.00665 -0.00124 -0.00152 -0.00151 -0.00180 -0.00018 -0.00011 -0.00027 -0.00021 -0.00051 -0.00040 -0.00017 -0.00006 0.00015 0.00032 0.00017 0.00035 -0.00121 -0.00118 -0.00034 -0.00032 -0.00005 0.00001 0.00016 -0.00001 -0.00019 -0.00001 0.00020 0.00003 0.00016 0.00003 -0.00015 0.00004 -0.00031 -0.00016 0.00002 0.00002 -0.00002 0.00007 0.00001 -0.00001 0.00051 -0.00063 0.00000 0.00001 -0.00188 -0.00000 0.00010 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00008 0.00020 -0.00022 0.00026 -0.00054 0.00034 0.00004 0.00091 -0.00049 0.00002 -0.00000 -0.00033 -0.00025 -0.00091 0.00006 -0.00029 0.00003 0.00092 0.00080 0.00069 0.00013 0.00482 -0.00002 0.00016 -0.00012 -0.00081 -0.00011 0.00000 -0.00044 0.00013 0.00002 0.00041 -0.00004 0.00033 -0.00032 0.00012 0.00057 -0.00001 0.00011 0.00041 -0.00060 0.00024 0.00031 0.00013 -0.00060 0.00072 -0.00022 -0.00104 0.00005 0.00025 -0.00001 0.00067 0.00013 0.00069 0.00070 0.00070 -0.00091 0.00006 -0.00004 -0.00097 0.00000 -0.00010 -0.00093 0.00004 -0.00006 0.00008 -0.00078 -0.00114 -0.00027 -0.00041 0.00045 -0.00084 0.00003 0.00016 0.00055 0.00087 0.00125 0.00031 0.00069 -0.00063 -0.00059 -0.00134 -0.00130 -0.00144 -0.00140 -0.00048 -0.00045 -0.00009 -0.00005 0.00141 0.00662 0.00144 0.00665 -0.00124 -0.00152 -0.00151 -0.00180 -0.00018 -0.00011 -0.00027 -0.00021 -0.00051 -0.00040 -0.00017 -0.00006 0.00015 0.00032 0.00017 0.00035 -0.00121 -0.00118 -0.00034 -0.00032 2.71671 2.67763 2.71865 2.70524 3.56241 1.85460 3.44458 3.38861 3.37643 1.85075 3.54559 1.85833 3.43087 3.36188 1.86447 1.85166 1.85323 3.51724 1.85183 1.85829 3.43340 3.49680 1.83238 1.83327 3.56142 1.82375 1.84874 1.85666 1.83738 1.83721 1.82573 1.82577 1.88698 1.86971 1.90247 1.87197 1.97487 1.95384 2.05472 1.95498 2.16877 2.06778 1.91973 1.83941 1.43806 1.80358 1.75964 1.78355 1.81684 1.70491 1.80435 1.77289 1.79552 1.59490 1.79628 1.59966 1.65152 1.56904 1.83197 1.90843 1.66969 1.70037 1.79619 1.73870 1.56220 1.80705 1.87590 1.89305 1.82515 3.17449 2.90920 2.96152 3.01480 2.86284 2.93629 2.96270 3.16485 2.86361 3.05322 2.91219 3.14853 3.23915 3.09491 3.21837 3.19023 2.95563 3.20628 3.13733 3.10566 3.14727 3.24506 1.23273 -3.02804 -0.85191 3.09432 0.71744 -1.04176 0.99421 -1.38267 3.14132 -1.12359 2.78271 1.02351 -1.21815 0.49388 -2.51844 -0.69383 1.31573 3.14034 -0.47115 1.35346 2.67935 0.90787 -1.39727 3.11444 0.49910 -1.27238 0.95149 -1.01887 -2.83593 1.47689 -1.32045 2.99237 0.40172 2.18965 -1.37263 0.41531 -1.26977 0.62612 0.55558 2.45147 -0.47202 -2.28594 1.34204 -0.47188 -1.25872 -2.94827 0.59901 -1.09054 2.23109 0.42834 0.61514 -1.18761 -2.23304 -0.53021 -0.43695 1.26589 -1.40974 0.39129 0.23983 2.04086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.009712 0.001375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111364e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.5374153144 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) -0.0334642022 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.437643 0.000000 1.416933 2.311095 0.000000 1.438567 2.313971 2.299283 0.000000 1.431557 2.335922 2.377397 2.378684 0.000000 2.016227 3.207442 2.605146 2.648986 0.981416 0.000000 3.643209 3.124084 4.903913 3.141340 4.111232 4.792663 0.000000 4.086599 3.080509 5.105719 4.915969 3.878856 4.812039 3.836467 0.000000 4.758573 4.822011 5.622482 5.692962 3.517353 3.856805 5.872802 3.576838 0.000000 3.775707 3.745137 4.348570 5.015020 2.791907 3.302223 5.692986 3.144444 1.779116 0.000000 3.772724 3.370802 4.441617 5.004556 3.062984 3.786297 5.258728 2.273557 2.219584 0.979845 0.000000 3.688218 3.863155 5.003341 3.910398 2.776356 3.177494 3.526871 3.473008 2.883108 3.547926 3.597954 0.000000 4.273380 4.436672 5.484586 4.705359 3.149059 3.479916 4.422693 3.580555 2.095188 3.174909 3.340309 0.979941 0.000000 2.882775 3.097285 3.510369 4.097099 1.822686 2.347416 5.115885 3.261170 2.187180 0.980697 1.525655 3.103421 2.949968 0.000000 2.776946 3.123390 4.046464 3.170188 1.793162 2.260877 3.486324 3.366924 2.838852 3.030347 3.155385 0.983370 1.548139 2.381653 0.000000 3.946519 2.899322 4.734191 4.988573 3.822227 4.757936 4.420371 0.983363 3.704562 2.815384 1.861205 4.060641 4.116771 3.006369 3.748220 0.000000 3.104111 1.969168 3.850913 4.160088 3.236669 4.198915 3.945891 1.527115 4.023958 2.919465 2.119517 3.976061 4.211535 2.809950 3.483072 0.969655 0.000000 3.783831 2.904505 4.943042 3.540273 4.380655 5.181352 0.979363 3.419634 6.011757 5.652566 5.077579 4.026635 4.827546 5.169525 3.923918 3.936954 3.472316 0.000000 2.970464 1.964208 4.055153 2.956547 3.702796 4.547362 1.524812 3.083356 5.626822 5.022697 4.465124 3.923107 4.683417 4.496984 3.597138 3.394038 2.755836 0.970116 0.000000 5.380637 5.490911 6.349811 6.139490 4.099740 4.348189 6.077311 4.098385 0.986627 2.758903 3.131193 2.806486 1.850760 3.053609 3.058490 4.409623 4.767668 6.315121 6.062690 0.000000 5.978960 5.881473 6.992905 6.747285 4.800885 5.168539 6.287870 3.971991 1.548008 3.191526 3.329500 3.265953 2.350274 3.653411 3.656054 4.357551 4.887703 6.438750 6.264302 0.965087 0.000000 4.607247 3.816018 5.898277 4.964252 4.334520 5.162786 2.983101 1.815701 4.021800 4.261605 3.634557 2.796670 3.099403 4.195944 3.146980 2.788039 3.046673 2.838556 3.009822 4.144035 3.962831 0.000000 4.292576 3.401154 5.580721 4.474031 4.315300 5.170778 2.148931 2.145835 4.731063 4.729739 4.083939 3.129302 3.668623 4.508822 3.330353 3.002404 2.999230 1.885615 2.188320 4.925090 4.851364 0.978259 0.000000 4.145837 3.648428 5.490471 4.471784 3.662676 4.400780 2.925807 2.173144 3.408900 3.821145 3.393713 1.816611 2.176600 3.640259 2.257176 3.043737 3.176059 3.062297 3.131916 3.466166 3.460769 0.982523 1.533688 0.000000 3.672428 3.866024 4.967456 2.837161 3.765543 4.105484 1.876325 4.823098 5.662964 5.791245 5.658586 2.886533 3.858892 5.075535 2.925768 5.413823 4.944413 2.835363 3.065314 5.691950 6.098773 3.825580 3.357838 3.283477 0.000000 3.676015 3.869037 5.046473 3.170963 3.417882 3.773620 2.253574 4.343113 4.812329 5.140294 5.052632 1.966972 2.922562 4.496474 2.195272 4.987275 4.645242 3.106207 3.274275 4.768335 5.167755 3.286696 3.055674 2.580193 0.972284 0.000000 2.854400 3.263697 4.073039 1.885246 3.123928 3.421382 2.105902 4.811557 5.581486 5.459803 5.385562 3.038120 3.996504 4.646715 2.753047 5.242191 4.637242 2.935305 2.868684 5.749054 6.255402 4.166997 3.676462 3.600294 0.972200 1.527417 0.000000 3.581527 4.915899 3.751257 3.824057 2.767717 1.786646 6.242859 6.534571 4.898908 4.617480 5.303593 4.372598 4.548915 3.784023 3.651679 6.488298 5.966308 6.765750 6.196953 5.215349 6.147618 6.757653 6.804361 5.906007 5.159507 4.868006 4.497472 0.000000 3.783475 5.166012 4.014130 3.653362 3.197073 2.272448 6.119169 6.967292 5.575860 5.382406 5.988373 4.569620 4.893426 4.500263 3.919232 7.003194 6.426650 6.736911 6.244324 5.805984 6.721527 6.999192 6.953761 6.137026 4.854844 4.692484 4.190456 0.966132 0.000000 3.819676 5.181156 3.619885 4.165285 3.214262 2.284399 6.852339 7.023096 5.472466 4.942331 5.646658 5.203571 5.365011 4.132530 4.407386 6.853533 6.279501 7.302660 6.648538 5.894642 6.821777 7.431050 7.443603 6.630898 5.898649 5.680223 5.150253 0.966151 1.528582 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5663,.4447,-.7337;.5094,1.1406,-1.4159;2.607,.2028,-1.6644;2.0867,1.3393,.2655;1.0382,-.7539,-.1559;1.7338,-1.286,.287;-.5731,2.8612,.9563;-2.4812,.4114,-1.2967;-1.8011,-2.8157,.0878;-.924,-2.3191,-1.3783;-1.4624,-1.5761,-1.722;-1.0174,-.5576,1.7;-1.4803,-1.4171,1.6145;-.1557,-1.8536,-.985;-.2875,-.6123,1.0433;-2.101,.1177,-2.1547;-1.2048,.4874,-2.1317;-.9588,3.1368,.0993;-.4566,2.6116,-.5434;-2.2069,-2.9923,.9695;-3.155,-2.8708,.8362;-2.8684,1.0525,.3573;-2.3546,1.8796,.2631;-2.2591,.4719,.8642;.2684,1.9414,2.3586;-.2737,1.1344,2.373;.9995,1.7137,1.7595;2.9579,-2.2844,1.1218;3.4013,-1.7201,1.7685;3.6486,-2.5157,.487; 0.4654886 0.4220827 0.3424575 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= 1.21D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59285126303 -1012.59285126 1 1.009306941526e+03 -4.556204081650e+03 1.464789466778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.49D+01 9.89D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.14D+00 1.45D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.77D-02 1.80D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.30D-04 8.39D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.47D-07 4.02D-05. 57 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.37D-10 1.27D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.20D-13 4.64D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.30D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 516 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.571 0.029 118.552 -0.736 -0.580 117.576 113.084 0.364 109.780 -1.271 -0.016 110.136 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9686.700S Tue Aug 1 19:11:12 2023 -24.64435 -24.63758 -24.63249 -19.13829 -19.12142 -19.11947 -19.11760 -19.11525 -19.11351 -19.11066 -19.11013 -19.10601 -6.84802 -1.19126 -1.15045 -1.14406 -1.02665 -1.01959 -1.01405 -1.00876 -1.00275 -1.00214 -0.99774 -0.98776 -0.98501 -0.57053 -0.53903 -0.53678 -0.53058 -0.52662 -0.52407 -0.52224 -0.51620 -0.51469 -0.50854 -0.49280 -0.48819 -0.44089 -0.42337 -0.41808 -0.41306 -0.41122 -0.40571 -0.40237 -0.39812 -0.39564 -0.39321 -0.39167 -0.37809 -0.37518 -0.36467 -0.35005 -0.32932 -0.32326 -0.31966 -0.31624 -0.31586 -0.31505 -0.31182 -0.31008 -0.30861 -0.00377 0.01877 0.02836 0.03126 0.05716 0.07558 0.07676 0.08610 0.09320 0.10685 0.12132 0.12471 0.12909 0.12990 0.13268 0.14118 0.14456 0.15331 0.15938 0.16500 0.17308 0.17706 0.18003 0.19010 0.19174 0.19468 0.20029 0.20729 0.21181 0.21745 0.22398 0.22563 0.23107 0.23608 0.24067 0.24345 0.24540 0.25388 0.25863 0.26163 0.26375 0.27245 0.27355 0.27682 0.27777 0.28113 0.28376 0.29042 0.29129 0.29726 0.31128 0.31893 0.32067 0.32680 0.33675 0.34263 0.35344 0.36030 0.37778 0.39740 0.41452 0.42629 0.43889 0.44686 0.45769 0.46953 0.48690 0.49501 0.50566 0.51528 0.51797 0.52147 0.52620 0.54276 0.55167 0.55809 0.56248 0.56642 0.57450 0.58258 0.58614 0.59921 0.60325 0.62492 0.64678 0.65657 0.66351 0.67082 0.67887 0.68701 0.70590 0.71085 0.74090 0.77545 0.93825 0.94716 0.96036 0.96153 0.96929 0.97919 0.99778 1.00414 1.00966 1.02357 1.03057 1.04491 1.04816 1.05463 1.05729 1.06132 1.07224 1.07285 1.08836 1.09378 1.10175 1.10492 1.12041 1.12812 1.14954 1.16198 1.16484 1.18316 1.22287 1.24863 1.25269 1.26416 1.28227 1.29088 1.30039 1.30820 1.30929 1.32085 1.33081 1.34375 1.35519 1.36238 1.36954 1.37109 1.38127 1.38742 1.39870 1.40685 1.41639 1.42385 1.43328 1.43814 1.44450 1.45563 1.46634 1.47421 1.48287 1.49824 1.49877 1.51228 1.52242 1.53675 1.54219 1.55673 1.55934 1.58164 1.58757 1.60381 1.63247 1.66314 1.67053 1.67107 1.68666 1.70269 1.70809 1.72328 1.74506 1.74735 1.77065 1.78918 1.80597 1.81919 1.84850 1.90276 1.96438 1.99632 2.03981 2.07192 2.09779 2.13497 2.14882 2.17757 2.22093 2.24170 2.24761 2.27566 2.29851 2.31464 2.31968 2.32650 2.35541 2.37131 2.39373 2.41031 2.44635 2.45682 2.52576 2.57156 2.58432 2.61147 2.65025 2.65335 2.68560 2.70025 2.70832 2.73624 2.74513 2.75417 2.78445 2.79854 2.82367 2.83836 2.87981 2.90240 3.08000 3.08546 3.09035 3.10196 3.11148 3.11331 3.12137 3.12873 3.12990 3.14417 3.14959 3.15340 3.15840 3.16245 3.17215 3.17501 3.19039 3.19330 3.24565 3.31264 3.31678 3.33460 3.34681 3.36605 3.37080 3.39039 3.41348 3.55584 3.67001 3.68410 3.69483 3.71924 3.74278 3.75536 3.78368 3.78841 3.80624 3.81471 3.82284 3.83661 3.84999 3.86204 3.87912 3.88997 3.90462 3.91234 3.92352 3.92762 3.94142 3.95350 3.95543 3.97172 3.98215 4.04321 4.10777 4.21067 4.23958 4.37701 4.65243 4.66787 5.00237 5.01918 5.03419 5.04508 5.04659 5.05544 5.06679 5.10936 5.14377 5.34711 5.38248 5.38964 5.39755 5.41078 5.43354 5.45753 5.49732 5.52758 5.59559 5.66584 5.67794 5.68076 5.69179 5.70745 5.72134 5.75641 5.80958 6.33513 6.36254 6.37990 6.42525 6.43990 6.47055 6.51436 6.63048 6.66064 14.56890 49.87806 49.88486 49.90856 49.92319 49.93490 49.94288 49.95861 49.98317 49.99709 66.83915 66.86110 66.86630 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 1.011323 -0.492433 -0.457031 -0.503099 -0.933707 0.480935 0.374196 0.394408 0.413448 -0.766635 0.366328 -0.890673 0.459649 0.377582 0.407010 -0.712905 0.313398 -0.723859 0.332635 -0.737317 0.312961 -0.791013 0.370703 0.399138 -0.676489 0.369284 0.305372 -0.655157 0.326491 0.325458 -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 1.011323 -0.492433 -0.457031 -0.503099 -0.452772 -0.022725 -0.024014 -0.005099 -0.017028 -0.010907 -0.021172 -0.001834 -0.003209 -1.00000 1.77414753e+00 -1.76332957e+00 1.19261451e+00 1.19571298e+02 2.86822408e-02 1.18551954e+02 -7.36011374e-01 -5.79758464e-01 1.17576206e+02 -6.2538 -2.7798 -0.0011 -0.0010 -0.0005 4.9893 22.9920 27.0826 38.5462 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 22.7531 26.4667 38.1887 49.9732 56.2737 59.3090 60.6941 67.2552 76.6424 81.1101 108.2101 114.6414 125.4543 152.0832 159.4733 164.7325 181.5051 184.3694 190.1580 196.6042 199.0645 202.5710 214.9402 223.3852 243.5794 247.2048 287.1054 303.7371 346.4542 364.0081 373.9874 397.3657 411.2577 429.2119 448.3841 457.0042 477.1911 504.0044 511.4801 512.7906 523.9900 569.2125 584.3514 604.4494 623.8134 692.5304 698.6897 702.3782 713.5897 734.5020 740.1870 772.2657 799.7026 816.5901 851.8390 885.9233 939.5678 1059.6093 1229.8381 1598.8899 1630.4606 1640.1950 1648.0632 1654.9110 1664.7655 1670.9209 1672.0877 3345.4539 3393.5609 3420.6164 3447.4573 3469.7971 3500.1610 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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:-.7346,-1.1889,1.0435;-.883,.0671,1.727;-.5936,-2.2072,2.0187;-1.9656,-1.4374,.3418;.3821,-1.1053,.1517;.5495,-1.9557,-.3087;-2.7328,1.5367,-.3171;.6632,2.651,1.0773;3.0764,.8981,-.8969;2.7224,.2987,.7404;2.2887,1.0643,1.1716;.3581,.814,-1.8543;1.31,.9768,-2.021;1.9629,-.2948,.5595;.3523,.1372,-1.1409;1.0335,2.2367,1.8885;.4165,1.5086,2.0602;-2.654,2.0304,.525;-2.1619,1.4157,1.0916;3.1402,1.1832,-1.8393;3.3491,2.1246,-1.8011;-.2243,3.1474,-.427;-1.1167,2.9343,-.0874;-.0023,2.3599,-.9709;-2.4941,.378,-1.7735;-1.5917,.6281,-2.035;-2.3557,-.3586,-1.1542;.887,-3.4748,-1.1865;.0714,-3.7411,-1.6307;1.0499,-4.1727,-.5385; 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:-.7346,-1.1889,1.0435;-.883,.0671,1.727;-.5936,-2.2072,2.0187;-1.9656,-1.4374,.3418;.3821,-1.1053,.1517;.5495,-1.9557,-.3087;-2.7328,1.5367,-.3171;.6632,2.651,1.0773;3.0764,.8981,-.8969;2.7224,.2987,.7404;2.2887,1.0643,1.1716;.3581,.814,-1.8543;1.31,.9768,-2.021;1.9629,-.2948,.5595;.3523,.1372,-1.1409;1.0335,2.2367,1.8885;.4165,1.5086,2.0602;-2.654,2.0304,.525;-2.1619,1.4157,1.0916;3.1402,1.1832,-1.8393;3.3491,2.1246,-1.8011;-.2243,3.1474,-.427;-1.1167,2.9343,-.0874;-.0023,2.3599,-.9709;-2.4941,.378,-1.7735;-1.5917,.6281,-2.035;-2.3557,-.3586,-1.1542;.887,-3.4748,-1.1865;.0714,-3.7411,-1.6307;1.0499,-4.1727,-.5385; 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/ CONF33 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 1069.5374153144 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) -0.0334642022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437643 0.000000 1.416933 2.311095 0.000000 1.438567 2.313971 2.299283 0.000000 1.431557 2.335922 2.377397 2.378684 0.000000 2.016227 3.207442 2.605146 2.648986 0.981416 0.000000 3.643209 3.124084 4.903913 3.141340 4.111232 4.792663 0.000000 4.086599 3.080509 5.105719 4.915969 3.878856 4.812039 3.836467 0.000000 4.758573 4.822011 5.622482 5.692962 3.517353 3.856805 5.872802 3.576838 0.000000 3.775707 3.745137 4.348570 5.015020 2.791907 3.302223 5.692986 3.144444 1.779116 0.000000 3.772724 3.370802 4.441617 5.004556 3.062984 3.786297 5.258728 2.273557 2.219584 0.979845 0.000000 3.688218 3.863155 5.003341 3.910398 2.776356 3.177494 3.526871 3.473008 2.883108 3.547926 3.597954 0.000000 4.273380 4.436672 5.484586 4.705359 3.149059 3.479916 4.422693 3.580555 2.095188 3.174909 3.340309 0.979941 0.000000 2.882775 3.097285 3.510369 4.097099 1.822686 2.347416 5.115885 3.261170 2.187180 0.980697 1.525655 3.103421 2.949968 0.000000 2.776946 3.123390 4.046464 3.170188 1.793162 2.260877 3.486324 3.366924 2.838852 3.030347 3.155385 0.983370 1.548139 2.381653 0.000000 3.946519 2.899322 4.734191 4.988573 3.822227 4.757936 4.420371 0.983363 3.704562 2.815384 1.861205 4.060641 4.116771 3.006369 3.748220 0.000000 3.104111 1.969168 3.850913 4.160088 3.236669 4.198915 3.945891 1.527115 4.023958 2.919465 2.119517 3.976061 4.211535 2.809950 3.483072 0.969655 0.000000 3.783831 2.904505 4.943042 3.540273 4.380655 5.181352 0.979363 3.419634 6.011757 5.652566 5.077579 4.026635 4.827546 5.169525 3.923918 3.936954 3.472316 0.000000 2.970464 1.964208 4.055153 2.956547 3.702796 4.547362 1.524812 3.083356 5.626822 5.022697 4.465124 3.923107 4.683417 4.496984 3.597138 3.394038 2.755836 0.970116 0.000000 5.380637 5.490911 6.349811 6.139490 4.099740 4.348189 6.077311 4.098385 0.986627 2.758903 3.131193 2.806486 1.850760 3.053609 3.058490 4.409623 4.767668 6.315121 6.062690 0.000000 5.978960 5.881473 6.992905 6.747285 4.800885 5.168539 6.287870 3.971991 1.548008 3.191526 3.329500 3.265953 2.350274 3.653411 3.656054 4.357551 4.887703 6.438750 6.264302 0.965087 0.000000 4.607247 3.816018 5.898277 4.964252 4.334520 5.162786 2.983101 1.815701 4.021800 4.261605 3.634557 2.796670 3.099403 4.195944 3.146980 2.788039 3.046673 2.838556 3.009822 4.144035 3.962831 0.000000 4.292576 3.401154 5.580721 4.474031 4.315300 5.170778 2.148931 2.145835 4.731063 4.729739 4.083939 3.129302 3.668623 4.508822 3.330353 3.002404 2.999230 1.885615 2.188320 4.925090 4.851364 0.978259 0.000000 4.145837 3.648428 5.490471 4.471784 3.662676 4.400780 2.925807 2.173144 3.408900 3.821145 3.393713 1.816611 2.176600 3.640259 2.257176 3.043737 3.176059 3.062297 3.131916 3.466166 3.460769 0.982523 1.533688 0.000000 3.672428 3.866024 4.967456 2.837161 3.765543 4.105484 1.876325 4.823098 5.662964 5.791245 5.658586 2.886533 3.858892 5.075535 2.925768 5.413823 4.944413 2.835363 3.065314 5.691950 6.098773 3.825580 3.357838 3.283477 0.000000 3.676015 3.869037 5.046473 3.170963 3.417882 3.773620 2.253574 4.343113 4.812329 5.140294 5.052632 1.966972 2.922562 4.496474 2.195272 4.987275 4.645242 3.106207 3.274275 4.768335 5.167755 3.286696 3.055674 2.580193 0.972284 0.000000 2.854400 3.263697 4.073039 1.885246 3.123928 3.421382 2.105902 4.811557 5.581486 5.459803 5.385562 3.038120 3.996504 4.646715 2.753047 5.242191 4.637242 2.935305 2.868684 5.749054 6.255402 4.166997 3.676462 3.600294 0.972200 1.527417 0.000000 3.581527 4.915899 3.751257 3.824057 2.767717 1.786646 6.242859 6.534571 4.898908 4.617480 5.303593 4.372598 4.548915 3.784023 3.651679 6.488298 5.966308 6.765750 6.196953 5.215349 6.147618 6.757653 6.804361 5.906007 5.159507 4.868006 4.497472 0.000000 3.783475 5.166012 4.014130 3.653362 3.197073 2.272448 6.119169 6.967292 5.575860 5.382406 5.988373 4.569620 4.893426 4.500263 3.919232 7.003194 6.426650 6.736911 6.244324 5.805984 6.721527 6.999192 6.953761 6.137026 4.854844 4.692484 4.190456 0.966132 0.000000 3.819676 5.181156 3.619885 4.165285 3.214262 2.284399 6.852339 7.023096 5.472466 4.942331 5.646658 5.203571 5.365011 4.132530 4.407386 6.853533 6.279501 7.302660 6.648538 5.894642 6.821777 7.431050 7.443603 6.630898 5.898649 5.680223 5.150253 0.966151 1.528582 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5663,.4447,-.7337;.5094,1.1406,-1.4159;2.607,.2028,-1.6644;2.0867,1.3393,.2655;1.0382,-.7539,-.1559;1.7338,-1.286,.287;-.5731,2.8612,.9563;-2.4812,.4114,-1.2967;-1.8011,-2.8157,.0878;-.924,-2.3191,-1.3783;-1.4624,-1.5761,-1.722;-1.0174,-.5576,1.7;-1.4803,-1.4171,1.6145;-.1557,-1.8536,-.985;-.2875,-.6123,1.0433;-2.101,.1177,-2.1547;-1.2048,.4874,-2.1317;-.9588,3.1368,.0993;-.4566,2.6116,-.5434;-2.2069,-2.9923,.9695;-3.155,-2.8708,.8362;-2.8684,1.0525,.3573;-2.3546,1.8796,.2631;-2.2591,.4719,.8642;.2684,1.9414,2.3586;-.2737,1.1344,2.373;.9995,1.7137,1.7595;2.9579,-2.2844,1.1218;3.4013,-1.7201,1.7685;3.6486,-2.5157,.487; 0.4654886 0.4220827 0.3424575 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= 1.21D-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 -1012.59285126301 -1012.59285126 1 1.009306934282e+03 -4.556204080021e+03 1.464789472392e+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. PT161.800S Tue Aug 1 19:11:34 2023 -24.64435 -24.63758 -24.63249 -19.13829 -19.12142 -19.11947 -19.11760 -19.11525 -19.11351 -19.11066 -19.11013 -19.10601 -6.84802 -1.19126 -1.15045 -1.14406 -1.02665 -1.01959 -1.01405 -1.00876 -1.00275 -1.00214 -0.99774 -0.98776 -0.98501 -0.57053 -0.53903 -0.53678 -0.53058 -0.52662 -0.52407 -0.52224 -0.51620 -0.51469 -0.50854 -0.49280 -0.48819 -0.44089 -0.42337 -0.41808 -0.41306 -0.41122 -0.40571 -0.40237 -0.39812 -0.39564 -0.39321 -0.39167 -0.37809 -0.37518 -0.36467 -0.35005 -0.32932 -0.32326 -0.31966 -0.31624 -0.31586 -0.31505 -0.31182 -0.31008 -0.30861 -0.00377 0.01877 0.02836 0.03126 0.05716 0.07558 0.07676 0.08610 0.09320 0.10685 0.12132 0.12471 0.12909 0.12990 0.13268 0.14118 0.14456 0.15331 0.15938 0.16500 0.17308 0.17706 0.18003 0.19010 0.19174 0.19468 0.20029 0.20729 0.21181 0.21745 0.22398 0.22563 0.23107 0.23608 0.24067 0.24345 0.24540 0.25388 0.25863 0.26163 0.26375 0.27245 0.27355 0.27682 0.27777 0.28113 0.28376 0.29042 0.29129 0.29726 0.31128 0.31893 0.32067 0.32680 0.33675 0.34263 0.35344 0.36030 0.37778 0.39740 0.41452 0.42629 0.43889 0.44686 0.45769 0.46953 0.48690 0.49501 0.50566 0.51528 0.51797 0.52147 0.52620 0.54276 0.55167 0.55809 0.56248 0.56642 0.57450 0.58258 0.58614 0.59921 0.60325 0.62492 0.64678 0.65657 0.66351 0.67082 0.67887 0.68701 0.70590 0.71085 0.74090 0.77545 0.93825 0.94716 0.96036 0.96153 0.96929 0.97919 0.99778 1.00414 1.00966 1.02357 1.03057 1.04491 1.04816 1.05463 1.05729 1.06132 1.07224 1.07285 1.08836 1.09378 1.10175 1.10492 1.12041 1.12812 1.14954 1.16198 1.16484 1.18316 1.22287 1.24863 1.25269 1.26416 1.28227 1.29088 1.30039 1.30820 1.30929 1.32085 1.33081 1.34375 1.35519 1.36238 1.36954 1.37109 1.38127 1.38742 1.39870 1.40685 1.41639 1.42385 1.43328 1.43814 1.44450 1.45563 1.46634 1.47421 1.48287 1.49824 1.49877 1.51228 1.52242 1.53675 1.54219 1.55673 1.55934 1.58164 1.58758 1.60381 1.63247 1.66314 1.67053 1.67107 1.68666 1.70269 1.70809 1.72328 1.74506 1.74735 1.77065 1.78918 1.80597 1.81919 1.84850 1.90276 1.96438 1.99632 2.03981 2.07192 2.09779 2.13497 2.14882 2.17757 2.22093 2.24170 2.24761 2.27566 2.29851 2.31464 2.31968 2.32650 2.35541 2.37131 2.39373 2.41031 2.44635 2.45682 2.52576 2.57156 2.58432 2.61147 2.65025 2.65335 2.68560 2.70025 2.70832 2.73624 2.74513 2.75417 2.78445 2.79854 2.82367 2.83836 2.87981 2.90240 3.08000 3.08546 3.09035 3.10196 3.11148 3.11331 3.12137 3.12873 3.12990 3.14417 3.14959 3.15340 3.15840 3.16245 3.17216 3.17501 3.19039 3.19330 3.24565 3.31264 3.31678 3.33460 3.34681 3.36605 3.37080 3.39039 3.41348 3.55584 3.67001 3.68410 3.69483 3.71924 3.74278 3.75536 3.78368 3.78841 3.80624 3.81471 3.82284 3.83661 3.84999 3.86204 3.87912 3.88997 3.90462 3.91234 3.92352 3.92762 3.94142 3.95350 3.95543 3.97172 3.98215 4.04321 4.10777 4.21067 4.23958 4.37701 4.65243 4.66787 5.00237 5.01918 5.03419 5.04508 5.04659 5.05544 5.06679 5.10936 5.14377 5.34711 5.38248 5.38964 5.39755 5.41078 5.43354 5.45753 5.49732 5.52758 5.59559 5.66584 5.67794 5.68076 5.69179 5.70745 5.72134 5.75641 5.80958 6.33513 6.36254 6.37990 6.42525 6.43990 6.47055 6.51436 6.63048 6.66064 14.56890 49.87806 49.88486 49.90856 49.92319 49.93490 49.94288 49.95861 49.98317 49.99709 66.83915 66.86110 66.86630 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 1.011323 -0.492433 -0.457031 -0.503099 -0.933707 0.480935 0.374196 0.394408 0.413448 -0.766635 0.366328 -0.890673 0.459649 0.377582 0.407010 -0.712905 0.313398 -0.723859 0.332635 -0.737317 0.312961 -0.791013 0.370703 0.399137 -0.676489 0.369284 0.305372 -0.655157 0.326491 0.325458 -1.00000 4.5094 -4.4819 3.0313 7.0436 -90.7990 -120.6278 -110.1976 -4.7698 5.6036 -5.2320 16.4091 -13.4197 -2.9895 -4.7698 5.6036 -5.2320 91.5781 -5.1896 2.7314 39.0908 -84.6981 50.2467 23.2963 -1.7178 -22.6430 -2.0084 -1633.8435 -2146.5490 -1145.1875 -31.0950 86.4999 -11.1975 -0.3078 -25.4838 -74.2874 -515.3721 -519.6509 -544.6901 -23.1230 -11.1119 -30.1084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF33 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5928513 RMSD=9.449e-10 Dipole=0.7842957,-2.3034407,-1.3260092 Quadrupole=-10.5912579,12.496801,-1.9055431,4.9017381,-0.4567435,3.3910324 PG=C01 [X(B1F3H17O9)] 0 -0.7345784952 -1.1889463732 1.0434992662 0 -0.8829693207 0.0670769248 1.7270228363 0 -0.5936446606 -2.2072121284 2.0186775395 0 -1.9655603345 -1.4374338223 0.341777755 0 0.3821360695 -1.1052720484 0.1517020547 0 0.5494748839 -1.9556747213 -0.3087230965 0 -2.7327635481 1.5366685907 -0.3171066556 0 0.6631663866 2.6510352375 1.0772828644 0 3.0763520355 0.8980722773 -0.8969078064 0 2.7224388761 0.2987105313 0.740396312 0 2.2886848956 1.0642567894 1.1715500283 0 0.3581388893 0.8140027824 -1.8542787876 0 1.3099692679 0.9768492272 -2.0209625795 0 1.9629404224 -0.2947666795 0.5595287253 0 0.3522631617 0.1372163223 -1.1408768981 0 1.0335066844 2.2366612008 1.8885441073 0 0.4164708223 1.5086286884 2.0602008323 0 -2.6540200401 2.0304155056 0.5250130108 0 -2.1618689363 1.415700547 1.0916152837 0 3.1401998693 1.1831564826 -1.8392894031 0 3.3491259174 2.1245836166 -1.8011162719 0 -0.2243198345 3.1474248855 -0.4269568895 0 -1.1166711841 2.9343077713 -0.0874251387 0 -0.0023270233 2.3598732856 -0.9708618554 0 -2.4941281703 0.3779737851 -1.773498386 0 -1.5916747091 0.6280867723 -2.0349516755 0 -2.3557403273 -0.3585724119 -1.1542067959 0 0.8869836003 -3.4748133714 -1.186452686 0 0.0714320363 -3.7411312803 -1.63070715 0 1.0498913112 -4.1727147296 -0.5384996093 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:-.7346,-1.1889,1.0435;-.883,.0671,1.727;-.5936,-2.2072,2.0187;-1.9656,-1.4374,.3418;.3821,-1.1053,.1517;.5495,-1.9557,-.3087;-2.7328,1.5367,-.3171;.6632,2.651,1.0773;3.0764,.8981,-.8969;2.7224,.2987,.7404;2.2887,1.0643,1.1716;.3581,.814,-1.8543;1.31,.9768,-2.021;1.9629,-.2948,.5595;.3523,.1372,-1.1409;1.0335,2.2367,1.8885;.4165,1.5086,2.0602;-2.654,2.0304,.525;-2.1619,1.4157,1.0916;3.1402,1.1832,-1.8393;3.3491,2.1246,-1.8011;-.2243,3.1474,-.427;-1.1167,2.9343,-.0874;-.0023,2.3599,-.9709;-2.4941,.378,-1.7735;-1.5917,.6281,-2.035;-2.3557,-.3586,-1.1542;.887,-3.4748,-1.1865;.0714,-3.7411,-1.6307;1.0499,-4.1727,-.5385; 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/ CONF33 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 1069.5374153144 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) -0.0334642022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437643 0.000000 1.416933 2.311095 0.000000 1.438567 2.313971 2.299283 0.000000 1.431557 2.335922 2.377397 2.378684 0.000000 2.016227 3.207442 2.605146 2.648986 0.981416 0.000000 3.643209 3.124084 4.903913 3.141340 4.111232 4.792663 0.000000 4.086599 3.080509 5.105719 4.915969 3.878856 4.812039 3.836467 0.000000 4.758573 4.822011 5.622482 5.692962 3.517353 3.856805 5.872802 3.576838 0.000000 3.775707 3.745137 4.348570 5.015020 2.791907 3.302223 5.692986 3.144444 1.779116 0.000000 3.772724 3.370802 4.441617 5.004556 3.062984 3.786297 5.258728 2.273557 2.219584 0.979845 0.000000 3.688218 3.863155 5.003341 3.910398 2.776356 3.177494 3.526871 3.473008 2.883108 3.547926 3.597954 0.000000 4.273380 4.436672 5.484586 4.705359 3.149059 3.479916 4.422693 3.580555 2.095188 3.174909 3.340309 0.979941 0.000000 2.882775 3.097285 3.510369 4.097099 1.822686 2.347416 5.115885 3.261170 2.187180 0.980697 1.525655 3.103421 2.949968 0.000000 2.776946 3.123390 4.046464 3.170188 1.793162 2.260877 3.486324 3.366924 2.838852 3.030347 3.155385 0.983370 1.548139 2.381653 0.000000 3.946519 2.899322 4.734191 4.988573 3.822227 4.757936 4.420371 0.983363 3.704562 2.815384 1.861205 4.060641 4.116771 3.006369 3.748220 0.000000 3.104111 1.969168 3.850913 4.160088 3.236669 4.198915 3.945891 1.527115 4.023958 2.919465 2.119517 3.976061 4.211535 2.809950 3.483072 0.969655 0.000000 3.783831 2.904505 4.943042 3.540273 4.380655 5.181352 0.979363 3.419634 6.011757 5.652566 5.077579 4.026635 4.827546 5.169525 3.923918 3.936954 3.472316 0.000000 2.970464 1.964208 4.055153 2.956547 3.702796 4.547362 1.524812 3.083356 5.626822 5.022697 4.465124 3.923107 4.683417 4.496984 3.597138 3.394038 2.755836 0.970116 0.000000 5.380637 5.490911 6.349811 6.139490 4.099740 4.348189 6.077311 4.098385 0.986627 2.758903 3.131193 2.806486 1.850760 3.053609 3.058490 4.409623 4.767668 6.315121 6.062690 0.000000 5.978960 5.881473 6.992905 6.747285 4.800885 5.168539 6.287870 3.971991 1.548008 3.191526 3.329500 3.265953 2.350274 3.653411 3.656054 4.357551 4.887703 6.438750 6.264302 0.965087 0.000000 4.607247 3.816018 5.898277 4.964252 4.334520 5.162786 2.983101 1.815701 4.021800 4.261605 3.634557 2.796670 3.099403 4.195944 3.146980 2.788039 3.046673 2.838556 3.009822 4.144035 3.962831 0.000000 4.292576 3.401154 5.580721 4.474031 4.315300 5.170778 2.148931 2.145835 4.731063 4.729739 4.083939 3.129302 3.668623 4.508822 3.330353 3.002404 2.999230 1.885615 2.188320 4.925090 4.851364 0.978259 0.000000 4.145837 3.648428 5.490471 4.471784 3.662676 4.400780 2.925807 2.173144 3.408900 3.821145 3.393713 1.816611 2.176600 3.640259 2.257176 3.043737 3.176059 3.062297 3.131916 3.466166 3.460769 0.982523 1.533688 0.000000 3.672428 3.866024 4.967456 2.837161 3.765543 4.105484 1.876325 4.823098 5.662964 5.791245 5.658586 2.886533 3.858892 5.075535 2.925768 5.413823 4.944413 2.835363 3.065314 5.691950 6.098773 3.825580 3.357838 3.283477 0.000000 3.676015 3.869037 5.046473 3.170963 3.417882 3.773620 2.253574 4.343113 4.812329 5.140294 5.052632 1.966972 2.922562 4.496474 2.195272 4.987275 4.645242 3.106207 3.274275 4.768335 5.167755 3.286696 3.055674 2.580193 0.972284 0.000000 2.854400 3.263697 4.073039 1.885246 3.123928 3.421382 2.105902 4.811557 5.581486 5.459803 5.385562 3.038120 3.996504 4.646715 2.753047 5.242191 4.637242 2.935305 2.868684 5.749054 6.255402 4.166997 3.676462 3.600294 0.972200 1.527417 0.000000 3.581527 4.915899 3.751257 3.824057 2.767717 1.786646 6.242859 6.534571 4.898908 4.617480 5.303593 4.372598 4.548915 3.784023 3.651679 6.488298 5.966308 6.765750 6.196953 5.215349 6.147618 6.757653 6.804361 5.906007 5.159507 4.868006 4.497472 0.000000 3.783475 5.166012 4.014130 3.653362 3.197073 2.272448 6.119169 6.967292 5.575860 5.382406 5.988373 4.569620 4.893426 4.500263 3.919232 7.003194 6.426650 6.736911 6.244324 5.805984 6.721527 6.999192 6.953761 6.137026 4.854844 4.692484 4.190456 0.966132 0.000000 3.819676 5.181156 3.619885 4.165285 3.214262 2.284399 6.852339 7.023096 5.472466 4.942331 5.646658 5.203571 5.365011 4.132530 4.407386 6.853533 6.279501 7.302660 6.648538 5.894642 6.821777 7.431050 7.443603 6.630898 5.898649 5.680223 5.150253 0.966151 1.528582 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5663,.4447,-.7337;.5094,1.1406,-1.4159;2.607,.2028,-1.6644;2.0867,1.3393,.2655;1.0382,-.7539,-.1559;1.7338,-1.286,.287;-.5731,2.8612,.9563;-2.4812,.4114,-1.2967;-1.8011,-2.8157,.0878;-.924,-2.3191,-1.3783;-1.4624,-1.5761,-1.722;-1.0174,-.5576,1.7;-1.4803,-1.4171,1.6145;-.1557,-1.8536,-.985;-.2875,-.6123,1.0433;-2.101,.1177,-2.1547;-1.2048,.4874,-2.1317;-.9588,3.1368,.0993;-.4566,2.6116,-.5434;-2.2069,-2.9923,.9695;-3.155,-2.8708,.8362;-2.8684,1.0525,.3573;-2.3546,1.8796,.2631;-2.2591,.4719,.8642;.2684,1.9414,2.3586;-.2737,1.1344,2.373;.9995,1.7137,1.7595;2.9579,-2.2844,1.1218;3.4013,-1.7201,1.7685;3.6486,-2.5157,.487; 0.4654886 0.4220827 0.3424575 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= 1.21D-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 -1012.59285126301 -1012.59285126 1 1.009306934282e+03 -4.556204080021e+03 1.464789472392e+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. PT3964.400S Tue Aug 1 19:20:59 2023 -24.64435 -24.63758 -24.63249 -19.13829 -19.12142 -19.11947 -19.11760 -19.11525 -19.11351 -19.11066 -19.11013 -19.10601 -6.84802 -1.19126 -1.15045 -1.14406 -1.02665 -1.01959 -1.01405 -1.00876 -1.00275 -1.00214 -0.99774 -0.98776 -0.98501 -0.57053 -0.53903 -0.53678 -0.53058 -0.52662 -0.52407 -0.52224 -0.51620 -0.51469 -0.50854 -0.49280 -0.48819 -0.44089 -0.42337 -0.41808 -0.41306 -0.41122 -0.40571 -0.40237 -0.39812 -0.39564 -0.39321 -0.39167 -0.37809 -0.37518 -0.36467 -0.35005 -0.32932 -0.32326 -0.31966 -0.31624 -0.31586 -0.31505 -0.31182 -0.31008 -0.30861 -0.00377 0.01877 0.02836 0.03126 0.05716 0.07558 0.07676 0.08610 0.09320 0.10685 0.12132 0.12471 0.12909 0.12990 0.13268 0.14118 0.14456 0.15331 0.15938 0.16500 0.17308 0.17706 0.18003 0.19010 0.19174 0.19468 0.20029 0.20729 0.21181 0.21745 0.22398 0.22563 0.23107 0.23608 0.24067 0.24345 0.24540 0.25388 0.25863 0.26163 0.26375 0.27245 0.27355 0.27682 0.27777 0.28113 0.28376 0.29042 0.29129 0.29726 0.31128 0.31893 0.32067 0.32680 0.33675 0.34263 0.35344 0.36030 0.37778 0.39740 0.41452 0.42629 0.43889 0.44686 0.45769 0.46953 0.48690 0.49501 0.50566 0.51528 0.51797 0.52147 0.52620 0.54276 0.55167 0.55809 0.56248 0.56642 0.57450 0.58258 0.58614 0.59921 0.60325 0.62492 0.64678 0.65657 0.66351 0.67082 0.67887 0.68701 0.70590 0.71085 0.74090 0.77545 0.93825 0.94716 0.96036 0.96153 0.96929 0.97919 0.99778 1.00414 1.00966 1.02357 1.03057 1.04491 1.04816 1.05463 1.05729 1.06132 1.07224 1.07285 1.08836 1.09378 1.10175 1.10492 1.12041 1.12812 1.14954 1.16198 1.16484 1.18316 1.22287 1.24863 1.25269 1.26416 1.28227 1.29088 1.30039 1.30820 1.30929 1.32085 1.33081 1.34375 1.35519 1.36238 1.36954 1.37109 1.38127 1.38742 1.39870 1.40685 1.41639 1.42385 1.43328 1.43814 1.44450 1.45563 1.46634 1.47421 1.48287 1.49824 1.49877 1.51228 1.52242 1.53675 1.54219 1.55673 1.55934 1.58164 1.58758 1.60381 1.63247 1.66314 1.67053 1.67107 1.68666 1.70269 1.70809 1.72328 1.74506 1.74735 1.77065 1.78918 1.80597 1.81919 1.84850 1.90276 1.96438 1.99632 2.03981 2.07192 2.09779 2.13497 2.14882 2.17757 2.22093 2.24170 2.24761 2.27566 2.29851 2.31464 2.31968 2.32650 2.35541 2.37131 2.39373 2.41031 2.44635 2.45682 2.52576 2.57156 2.58432 2.61147 2.65025 2.65335 2.68560 2.70025 2.70832 2.73624 2.74513 2.75417 2.78445 2.79854 2.82367 2.83836 2.87981 2.90240 3.08000 3.08546 3.09035 3.10196 3.11148 3.11331 3.12137 3.12873 3.12990 3.14417 3.14959 3.15340 3.15840 3.16245 3.17216 3.17501 3.19039 3.19330 3.24565 3.31264 3.31678 3.33460 3.34681 3.36605 3.37080 3.39039 3.41348 3.55584 3.67001 3.68410 3.69483 3.71924 3.74278 3.75536 3.78368 3.78841 3.80624 3.81471 3.82284 3.83661 3.84999 3.86204 3.87912 3.88997 3.90462 3.91234 3.92352 3.92762 3.94142 3.95350 3.95543 3.97172 3.98215 4.04321 4.10777 4.21067 4.23958 4.37701 4.65243 4.66787 5.00237 5.01918 5.03419 5.04508 5.04659 5.05544 5.06679 5.10936 5.14377 5.34711 5.38248 5.38964 5.39755 5.41078 5.43354 5.45753 5.49732 5.52758 5.59559 5.66584 5.67794 5.68076 5.69179 5.70745 5.72134 5.75641 5.80958 6.33513 6.36254 6.37990 6.42525 6.43990 6.47055 6.51436 6.63048 6.66064 14.56890 49.87806 49.88486 49.90856 49.92319 49.93490 49.94288 49.95861 49.98317 49.99709 66.83915 66.86110 66.86630 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 1.011323 -0.492433 -0.457031 -0.503099 -0.933707 0.480935 0.374196 0.394408 0.413448 -0.766635 0.366328 -0.890673 0.459649 0.377582 0.407010 -0.712905 0.313398 -0.723859 0.332635 -0.737317 0.312961 -0.791013 0.370703 0.399137 -0.676489 0.369284 0.305372 -0.655157 0.326491 0.325458 -1.00000 4.5094 -4.4819 3.0313 7.0436 -90.7990 -120.6278 -110.1976 -4.7698 5.6036 -5.2320 16.4091 -13.4197 -2.9895 -4.7698 5.6036 -5.2320 91.5781 -5.1896 2.7314 39.0908 -84.6981 50.2467 23.2963 -1.7178 -22.6430 -2.0084 -1633.8435 -2146.5490 -1145.1875 -31.0950 86.4999 -11.1975 -0.3078 -25.4838 -74.2874 -515.3721 -519.6509 -544.6901 -23.1230 -11.1119 -30.1084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF33 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5928513 RMSD=9.450e-10 Dipole=0.7842957,-2.3034407,-1.3260092 Quadrupole=-10.5912579,12.496801,-1.9055431,4.9017381,-0.4567435,3.3910324 PG=C01 [X(B1F3H17O9)] 0 -0.7345784952 -1.1889463732 1.0434992662 0 -0.8829693207 0.0670769248 1.7270228363 0 -0.5936446606 -2.2072121284 2.0186775395 0 -1.9655603345 -1.4374338223 0.341777755 0 0.3821360695 -1.1052720484 0.1517020547 0 0.5494748839 -1.9556747213 -0.3087230965 0 -2.7327635481 1.5366685907 -0.3171066556 0 0.6631663866 2.6510352375 1.0772828644 0 3.0763520355 0.8980722773 -0.8969078064 0 2.7224388761 0.2987105313 0.740396312 0 2.2886848956 1.0642567894 1.1715500283 0 0.3581388893 0.8140027824 -1.8542787876 0 1.3099692679 0.9768492272 -2.0209625795 0 1.9629404224 -0.2947666795 0.5595287253 0 0.3522631617 0.1372163223 -1.1408768981 0 1.0335066844 2.2366612008 1.8885441073 0 0.4164708223 1.5086286884 2.0602008323 0 -2.6540200401 2.0304155056 0.5250130108 0 -2.1618689363 1.415700547 1.0916152837 0 3.1401998693 1.1831564826 -1.8392894031 0 3.3491259174 2.1245836166 -1.8011162719 0 -0.2243198345 3.1474248855 -0.4269568895 0 -1.1166711841 2.9343077713 -0.0874251387 0 -0.0023270233 2.3598732856 -0.9708618554 0 -2.4941281703 0.3779737851 -1.773498386 0 -1.5916747091 0.6280867723 -2.0349516755 0 -2.3557403273 -0.3585724119 -1.1542067959 0 0.8869836003 -3.4748133714 -1.186452686 0 0.0714320363 -3.7411312803 -1.63070715 0 1.0498913112 -4.1727147296 -0.5384996093 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:-.7346,-1.1889,1.0435;-.883,.0671,1.727;-.5936,-2.2072,2.0187;-1.9656,-1.4374,.3418;.3821,-1.1053,.1517;.5495,-1.9557,-.3087;-2.7328,1.5367,-.3171;.6632,2.651,1.0773;3.0764,.8981,-.8969;2.7224,.2987,.7404;2.2887,1.0643,1.1716;.3581,.814,-1.8543;1.31,.9768,-2.021;1.9629,-.2948,.5595;.3523,.1372,-1.1409;1.0335,2.2367,1.8885;.4165,1.5086,2.0602;-2.654,2.0304,.525;-2.1619,1.4157,1.0916;3.1402,1.1832,-1.8393;3.3491,2.1246,-1.8011;-.2243,3.1474,-.427;-1.1167,2.9343,-.0874;-.0023,2.3599,-.9709;-2.4941,.378,-1.7735;-1.5917,.6281,-2.035;-2.3557,-.3586,-1.1542;.887,-3.4748,-1.1865;.0714,-3.7411,-1.6307;1.0499,-4.1727,-.5385; 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/ CONF33 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 1069.5374153144 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) -0.0334642022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437643 0.000000 1.416933 2.311095 0.000000 1.438567 2.313971 2.299283 0.000000 1.431557 2.335922 2.377397 2.378684 0.000000 2.016227 3.207442 2.605146 2.648986 0.981416 0.000000 3.643209 3.124084 4.903913 3.141340 4.111232 4.792663 0.000000 4.086599 3.080509 5.105719 4.915969 3.878856 4.812039 3.836467 0.000000 4.758573 4.822011 5.622482 5.692962 3.517353 3.856805 5.872802 3.576838 0.000000 3.775707 3.745137 4.348570 5.015020 2.791907 3.302223 5.692986 3.144444 1.779116 0.000000 3.772724 3.370802 4.441617 5.004556 3.062984 3.786297 5.258728 2.273557 2.219584 0.979845 0.000000 3.688218 3.863155 5.003341 3.910398 2.776356 3.177494 3.526871 3.473008 2.883108 3.547926 3.597954 0.000000 4.273380 4.436672 5.484586 4.705359 3.149059 3.479916 4.422693 3.580555 2.095188 3.174909 3.340309 0.979941 0.000000 2.882775 3.097285 3.510369 4.097099 1.822686 2.347416 5.115885 3.261170 2.187180 0.980697 1.525655 3.103421 2.949968 0.000000 2.776946 3.123390 4.046464 3.170188 1.793162 2.260877 3.486324 3.366924 2.838852 3.030347 3.155385 0.983370 1.548139 2.381653 0.000000 3.946519 2.899322 4.734191 4.988573 3.822227 4.757936 4.420371 0.983363 3.704562 2.815384 1.861205 4.060641 4.116771 3.006369 3.748220 0.000000 3.104111 1.969168 3.850913 4.160088 3.236669 4.198915 3.945891 1.527115 4.023958 2.919465 2.119517 3.976061 4.211535 2.809950 3.483072 0.969655 0.000000 3.783831 2.904505 4.943042 3.540273 4.380655 5.181352 0.979363 3.419634 6.011757 5.652566 5.077579 4.026635 4.827546 5.169525 3.923918 3.936954 3.472316 0.000000 2.970464 1.964208 4.055153 2.956547 3.702796 4.547362 1.524812 3.083356 5.626822 5.022697 4.465124 3.923107 4.683417 4.496984 3.597138 3.394038 2.755836 0.970116 0.000000 5.380637 5.490911 6.349811 6.139490 4.099740 4.348189 6.077311 4.098385 0.986627 2.758903 3.131193 2.806486 1.850760 3.053609 3.058490 4.409623 4.767668 6.315121 6.062690 0.000000 5.978960 5.881473 6.992905 6.747285 4.800885 5.168539 6.287870 3.971991 1.548008 3.191526 3.329500 3.265953 2.350274 3.653411 3.656054 4.357551 4.887703 6.438750 6.264302 0.965087 0.000000 4.607247 3.816018 5.898277 4.964252 4.334520 5.162786 2.983101 1.815701 4.021800 4.261605 3.634557 2.796670 3.099403 4.195944 3.146980 2.788039 3.046673 2.838556 3.009822 4.144035 3.962831 0.000000 4.292576 3.401154 5.580721 4.474031 4.315300 5.170778 2.148931 2.145835 4.731063 4.729739 4.083939 3.129302 3.668623 4.508822 3.330353 3.002404 2.999230 1.885615 2.188320 4.925090 4.851364 0.978259 0.000000 4.145837 3.648428 5.490471 4.471784 3.662676 4.400780 2.925807 2.173144 3.408900 3.821145 3.393713 1.816611 2.176600 3.640259 2.257176 3.043737 3.176059 3.062297 3.131916 3.466166 3.460769 0.982523 1.533688 0.000000 3.672428 3.866024 4.967456 2.837161 3.765543 4.105484 1.876325 4.823098 5.662964 5.791245 5.658586 2.886533 3.858892 5.075535 2.925768 5.413823 4.944413 2.835363 3.065314 5.691950 6.098773 3.825580 3.357838 3.283477 0.000000 3.676015 3.869037 5.046473 3.170963 3.417882 3.773620 2.253574 4.343113 4.812329 5.140294 5.052632 1.966972 2.922562 4.496474 2.195272 4.987275 4.645242 3.106207 3.274275 4.768335 5.167755 3.286696 3.055674 2.580193 0.972284 0.000000 2.854400 3.263697 4.073039 1.885246 3.123928 3.421382 2.105902 4.811557 5.581486 5.459803 5.385562 3.038120 3.996504 4.646715 2.753047 5.242191 4.637242 2.935305 2.868684 5.749054 6.255402 4.166997 3.676462 3.600294 0.972200 1.527417 0.000000 3.581527 4.915899 3.751257 3.824057 2.767717 1.786646 6.242859 6.534571 4.898908 4.617480 5.303593 4.372598 4.548915 3.784023 3.651679 6.488298 5.966308 6.765750 6.196953 5.215349 6.147618 6.757653 6.804361 5.906007 5.159507 4.868006 4.497472 0.000000 3.783475 5.166012 4.014130 3.653362 3.197073 2.272448 6.119169 6.967292 5.575860 5.382406 5.988373 4.569620 4.893426 4.500263 3.919232 7.003194 6.426650 6.736911 6.244324 5.805984 6.721527 6.999192 6.953761 6.137026 4.854844 4.692484 4.190456 0.966132 0.000000 3.819676 5.181156 3.619885 4.165285 3.214262 2.284399 6.852339 7.023096 5.472466 4.942331 5.646658 5.203571 5.365011 4.132530 4.407386 6.853533 6.279501 7.302660 6.648538 5.894642 6.821777 7.431050 7.443603 6.630898 5.898649 5.680223 5.150253 0.966151 1.528582 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5663,.4447,-.7337;.5094,1.1406,-1.4159;2.607,.2028,-1.6644;2.0867,1.3393,.2655;1.0382,-.7539,-.1559;1.7338,-1.286,.287;-.5731,2.8612,.9563;-2.4812,.4114,-1.2967;-1.8011,-2.8157,.0878;-.924,-2.3191,-1.3783;-1.4624,-1.5761,-1.722;-1.0174,-.5576,1.7;-1.4803,-1.4171,1.6145;-.1557,-1.8536,-.985;-.2875,-.6123,1.0433;-2.101,.1177,-2.1547;-1.2048,.4874,-2.1317;-.9588,3.1368,.0993;-.4566,2.6116,-.5434;-2.2069,-2.9923,.9695;-3.155,-2.8708,.8362;-2.8684,1.0525,.3573;-2.3546,1.8796,.2631;-2.2591,.4719,.8642;.2684,1.9414,2.3586;-.2737,1.1344,2.373;.9995,1.7137,1.7595;2.9579,-2.2844,1.1218;3.4013,-1.7201,1.7685;3.6486,-2.5157,.487; 0.4654886 0.4220827 0.3424575 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= 3.46D-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 -1012.59928187749 -1012.63803540274 -0.038753525242 -1012.63821896591 -0.000183563170 -1012.63837321876 -0.000154252856 -1012.63838375923 -0.000010540470 -1012.63838479220 -0.000001032973 -1012.63838482254 -0.000000030341 -1012.63838483655 -0.000000014010 -1012.63838483671 -0.000000000154 -1012.63838484 9 1.009175857307e+03 -4.556662341439e+03 1.465333277212e+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. PT2924S Tue Aug 1 19:27:06 2023 -24.64237 -24.63568 -24.63074 -19.13790 -19.12111 -19.11916 -19.11721 -19.11491 -19.11305 -19.11030 -19.10972 -19.10393 -6.83798 -1.18766 -1.14760 -1.14113 -1.02541 -1.01819 -1.01265 -1.00739 -1.00133 -1.00072 -0.99590 -0.98633 -0.98306 -0.56727 -0.53777 -0.53506 -0.52867 -0.52517 -0.52226 -0.52081 -0.51472 -0.51333 -0.50646 -0.49000 -0.48543 -0.43993 -0.42258 -0.41761 -0.41255 -0.41086 -0.40547 -0.40204 -0.39798 -0.39516 -0.39305 -0.39137 -0.37739 -0.37463 -0.36383 -0.34913 -0.32918 -0.32333 -0.31975 -0.31630 -0.31580 -0.31509 -0.31187 -0.30995 -0.30829 -0.00424 0.01834 0.02773 0.03060 0.05579 0.07432 0.07553 0.08417 0.09172 0.10481 0.11977 0.12186 0.12596 0.12826 0.13044 0.13834 0.14303 0.15144 0.15716 0.16319 0.16951 0.17411 0.17740 0.18601 0.18757 0.18909 0.19773 0.20223 0.20659 0.21337 0.21806 0.22049 0.22525 0.23202 0.23373 0.23865 0.24121 0.24579 0.25199 0.25646 0.26019 0.26219 0.26565 0.27166 0.27420 0.27577 0.27822 0.28243 0.28601 0.29042 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1.26631 1.27175 1.27961 1.28311 1.29713 1.30370 1.31150 1.31654 1.32518 1.33855 1.34879 1.35334 1.35850 1.36877 1.37369 1.38713 1.39673 1.40045 1.41544 1.42344 1.42927 1.43483 1.43883 1.44346 1.45839 1.46293 1.46745 1.47278 1.49500 1.50419 1.51302 1.52032 1.53502 1.54163 1.54407 1.55282 1.56738 1.58075 1.58995 1.59595 1.61285 1.63615 1.64834 1.65687 1.66903 1.67788 1.69575 1.70023 1.70844 1.72199 1.73146 1.73509 1.75313 1.76523 1.77600 1.81579 1.81845 1.84048 1.86564 1.88007 1.88870 1.90877 1.95173 1.96546 1.98687 2.00636 2.01433 2.05940 2.07746 2.11690 2.13705 2.15987 2.17778 2.18781 2.19892 2.21751 2.21910 2.23197 2.23874 2.25531 2.28387 2.29285 2.29629 2.30650 2.31663 2.35217 2.37659 2.44786 2.53297 2.56441 2.63041 2.67818 2.70896 2.71832 2.73117 2.73363 2.73875 2.75889 2.76384 2.77565 2.78029 2.79704 2.82851 2.84204 2.85740 2.87175 2.88014 2.90416 2.93583 2.96969 3.00308 3.10371 3.11686 3.12630 3.13701 3.16211 3.17531 3.19258 3.20504 3.21200 3.22081 3.22839 3.25585 3.28054 3.29736 3.30402 3.31396 3.31718 3.33630 3.34235 3.35501 3.36234 3.36691 3.37437 3.37712 3.38314 3.41842 3.42839 3.44555 3.46547 3.47316 3.48371 3.49140 3.49407 3.50974 3.51059 3.52795 3.54448 3.55783 3.57840 3.58288 3.59433 3.60118 3.63201 3.63396 3.66575 3.68655 3.71145 3.76198 3.83646 3.86624 3.90644 3.93324 3.94890 3.96296 3.98346 4.01616 4.02147 4.02936 4.03567 4.08103 4.12236 4.12855 4.14452 4.14749 4.16110 4.17210 4.18447 4.19326 4.21106 4.22363 4.23407 4.24052 4.25954 4.27329 4.31429 4.32513 4.33292 4.34336 4.36880 4.37583 4.39691 4.41045 4.43907 4.57305 4.65881 4.66551 4.66947 4.68639 4.69841 4.72015 4.72175 4.73476 4.73951 4.76143 4.77331 4.77530 4.77779 4.78764 4.82360 4.82809 4.83475 4.85082 4.87176 4.88929 4.89393 4.89733 4.91352 4.91906 4.93885 4.94576 4.97574 5.00640 5.01512 5.02430 5.02528 5.03320 5.03662 5.03980 5.04223 5.04622 5.05756 5.06755 5.09167 5.11452 5.13488 5.15397 5.18033 5.19144 5.20721 5.20816 5.21799 5.22339 5.22985 5.24229 5.25297 5.25849 5.27267 5.28305 5.29013 5.29204 5.31371 5.32439 5.33236 5.34168 5.35069 5.36003 5.37928 5.38665 5.38953 5.40027 5.40558 5.41625 5.42125 5.43306 5.43722 5.45212 5.45864 5.46365 5.46831 5.48078 5.50450 5.52441 5.56270 5.56566 5.59344 5.59924 5.60185 5.60788 5.60990 5.61579 5.62453 5.63113 5.64215 5.64850 5.66789 5.66959 5.68674 5.72120 5.72536 5.74917 5.76818 5.78076 5.81720 5.83761 5.85167 5.86534 5.87808 5.91338 5.92917 5.94539 5.97372 6.01001 6.15357 6.43196 6.48941 6.50935 6.52884 6.57251 6.62521 6.65932 6.66256 6.66926 6.68151 6.69228 6.72700 6.73638 6.75927 6.78849 6.86346 6.88143 6.91091 6.94524 6.96528 6.97003 6.98178 6.98587 6.99592 7.00241 7.01516 7.02698 7.04882 7.05563 7.07207 7.07727 7.09098 7.10135 7.11293 7.14659 7.14881 7.15991 7.16817 7.24281 7.31405 7.37463 7.40135 7.43719 7.45095 7.65903 8.05223 8.08373 14.36181 14.36556 14.37128 14.37688 14.37875 14.38198 14.38488 14.38882 14.38971 14.39482 14.39672 14.39884 14.40837 14.41755 14.42319 14.42783 14.43253 14.44663 14.45052 14.45442 14.47132 14.48200 14.48948 14.49728 14.51699 14.54768 14.61533 14.65526 14.68503 14.68830 14.69337 14.70374 14.70658 14.71031 14.71247 14.73142 15.02124 15.07100 15.07322 15.09288 15.09556 15.09992 15.10180 15.10329 15.15053 16.03886 19.35125 19.35747 19.37626 19.38580 19.39702 19.41161 19.42230 19.43947 19.46626 19.49315 19.53239 19.56630 19.58686 19.64411 19.64875 49.98628 50.01992 50.04960 50.05118 50.06027 50.07096 50.07848 50.11715 50.23907 67.00419 67.06737 67.08671 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 1.333001 -0.506073 -0.568700 -0.522294 -1.223658 0.566786 0.392340 0.410440 0.494563 -0.879174 0.399275 -0.941076 0.434278 0.461527 0.556438 -0.768499 0.337678 -0.745039 0.325589 -0.788466 0.284977 -0.838759 0.382825 0.437998 -0.698349 0.339696 0.342574 -0.605589 0.292886 0.292803 -1.00000 4.2265 -4.4525 3.0774 6.8672 -90.2123 -118.5383 -108.6629 -4.9039 5.5926 -5.0587 15.5922 -12.7338 -2.8584 -4.9039 5.5926 -5.0587 86.1285 -5.2136 3.4106 37.5878 -82.0001 48.7830 21.5215 -1.7155 -20.8443 -1.6650 -1626.6918 -2110.5468 -1130.5160 -31.0923 84.7411 -14.9733 -0.4900 -22.8481 -70.2483 -513.8041 -514.6815 -535.0921 -22.4708 -12.0409 -27.4262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF33 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6383848 RMSD=7.094e-09 Dipole=0.8028143,-2.1953464,-1.3547937 Quadrupole=-10.207097,12.0647272,-1.8576301,4.4933469,-0.3915448,3.4715413 PG=C01 [X(B1F3H17O9)] 0 -0.7345784952 -1.1889463732 1.0434992662 0 -0.8829693207 0.0670769248 1.7270228363 0 -0.5936446606 -2.2072121284 2.0186775395 0 -1.9655603345 -1.4374338223 0.341777755 0 0.3821360695 -1.1052720484 0.1517020547 0 0.5494748839 -1.9556747213 -0.3087230965 0 -2.7327635481 1.5366685907 -0.3171066556 0 0.6631663866 2.6510352375 1.0772828644 0 3.0763520355 0.8980722773 -0.8969078064 0 2.7224388761 0.2987105313 0.740396312 0 2.2886848956 1.0642567894 1.1715500283 0 0.3581388893 0.8140027824 -1.8542787876 0 1.3099692679 0.9768492272 -2.0209625795 0 1.9629404224 -0.2947666795 0.5595287253 0 0.3522631617 0.1372163223 -1.1408768981 0 1.0335066844 2.2366612008 1.8885441073 0 0.4164708223 1.5086286884 2.0602008323 0 -2.6540200401 2.0304155056 0.5250130108 0 -2.1618689363 1.415700547 1.0916152837 0 3.1401998693 1.1831564826 -1.8392894031 0 3.3491259174 2.1245836166 -1.8011162719 0 -0.2243198345 3.1474248855 -0.4269568895 0 -1.1166711841 2.9343077713 -0.0874251387 0 -0.0023270233 2.3598732856 -0.9708618554 0 -2.4941281703 0.3779737851 -1.773498386 0 -1.5916747091 0.6280867723 -2.0349516755 0 -2.3557403273 -0.3585724119 -1.1542067959 0 0.8869836003 -3.4748133714 -1.186452686 0 0.0714320363 -3.7411312803 -1.63070715 0 1.0498913112 -4.1727147296 -0.5384996093