Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF121 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0377,-.9793,-.5398;.2035,-2.3363,-.2641;.2169,-.2251,.6177;1.0689,-.6092,-1.4796;-1.2677,-.6804,-1.0824;-2.1157,.5027,-.7636;3.7141,-1.9384,-.8252;2.5278,-.4287,1.9568;-1.533,3.2969,1.3789;-5.2817,.757,.9248;3.5047,-1.0021,-.6833;2.5852,-.8538,-1.0353;-2.7105,1.3038,-.5175;-2.1123,2.0219,-.1011;3.49,-.8048,.3981;-3.3864,.9923,.1841;-1.1895,3.0775,.5048;-.3519,2.6323,.6802;3.453,-.5608,1.7071;3.8875,.2843,1.8879;-4.3972,.5178,1.2246;-4.393,-.4463,1.2188;-1.4506,-1.0928,-1.933; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141746/Gau-26097.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141746/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF121 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3947 1.3931 1.4434 1.4449 1.5989 1.4902 0.9628 1.0277 0.9699 0.9673 0.9645 0.964 0.9957 1.0994 1.0232 1.0228 1.5274 1.332 1.5263 0.9647 0.9673 0.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.3148 107.0547 112.5126 108.0768 108.4373 110.3581 117.2146 126.7275 114.51 114.892 106.946 108.6689 107.9815 107.824 108.0184 108.7186 107.5487 104.4471 106.1226 107.7772 105.1906 109.3433 108.5716 104.4959 107.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 2 18 8 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.2154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4781 178.7467 179.1676 179.7775 181.8477 179.3322 179.3479 180.2237 180.4119 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -57.99 60.8349 179.2573 140.2072 -63.2508 17.9089 174.451 -100.2927 56.2493 81.3277 -34.4632 19.2745 -97.6282 -138.0096 105.0876 -108.0246 138.2878 7.5035 -106.1841 -124.1071 -12.7958 -7.3466 103.9646 -127.7597 -15.245 115.4567 -132.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 650.5211191210 23 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= 298 RedAO= T EigKep= 2.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 54 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00146 0.00242 0.00270 0.00441 0.00712 0.01011 0.01873 0.02448 0.02458 0.02632 0.02913 0.03071 0.03504 0.03897 0.03951 0.04123 0.04775 0.04964 0.05401 0.05620 0.06239 0.06526 0.06894 0.07296 0.08705 0.10299 0.10614 0.10812 0.11186 0.11514 0.11632 0.12021 0.12312 0.13792 0.15172 0.15516 0.15864 0.16368 0.16572 0.18665 0.21533 0.23407 0.26865 0.34756 0.35696 0.38107 0.42347 0.42681 0.44784 0.45237 0.46460 0.49433 0.53487 0.54041 0.54355 0.54509 0.54621 0.54764 0.55389 0.56839 0.73335 1.04002 -1.90306567e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65036 2.71197 2.73467 2.71806 3.15106 2.90831 1.82508 1.93593 1.83628 1.84370 1.82673 1.82742 1.87349 2.07364 1.92295 1.92162 2.98218 2.55457 2.96200 1.83693 1.82925 1.82733 1.90091 1.87854 1.98063 1.86718 1.88838 1.94461 2.00925 2.03912 1.96042 1.94464 1.87986 1.91269 1.83729 1.83764 1.90210 1.89755 1.94051 1.84042 1.73409 1.81758 1.85733 1.93799 1.93985 1.83492 1.93680 3.03222 2.86649 2.96279 3.03624 3.15691 3.13444 3.17423 3.13930 3.16659 3.11530 -0.87282 1.16777 -3.05475 3.02828 -0.97635 0.91667 -3.08796 -1.13120 1.14736 1.46298 -0.52775 -0.35039 -2.36252 -2.63417 1.63690 -2.09701 2.21058 -0.09857 -2.07416 -2.09377 -0.18138 -0.08787 1.82452 -1.97167 0.06984 2.31755 -1.92412 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 -0.00000 -0.00002 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00009 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00008 -0.00000 -0.00003 -0.00005 -0.00005 -0.00005 0.00012 0.00014 0.00011 0.00014 0.00012 0.00015 0.00011 0.00007 -0.00009 -0.00011 -0.00010 -0.00012 -0.00009 -0.00009 -0.00009 -0.00009 0.00006 0.00006 0.00007 0.00007 -0.00009 -0.00009 -0.00010 -0.00009 -0.00001 0.00000 -0.00000 -0.00002 0.00022 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00013 -0.00006 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00013 0.00003 0.00009 -0.00000 -0.00000 0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00017 0.00001 -0.00009 0.00002 -0.00010 0.00003 -0.00014 0.00012 -0.00016 -0.00017 -0.00017 -0.00021 0.00007 -0.00022 0.00006 -0.00023 0.00006 -0.00000 0.00000 0.00035 0.00032 0.00010 0.00007 0.00010 0.00009 0.00009 0.00008 -0.00016 -0.00020 -0.00021 -0.00025 -0.00043 -0.00046 -0.00044 -0.00048 -0.00001 0.00001 -0.00001 -0.00002 0.00024 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00017 -0.00008 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00018 0.00012 0.00003 0.00011 -0.00000 -0.00000 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00011 -0.00018 -0.00000 -0.00012 -0.00002 -0.00005 0.00011 -0.00014 0.00009 -0.00022 -0.00023 -0.00022 -0.00010 0.00021 -0.00010 0.00020 -0.00011 0.00020 0.00011 0.00008 0.00026 0.00021 -0.00000 -0.00005 0.00001 -0.00000 0.00000 -0.00001 -0.00010 -0.00014 -0.00014 -0.00018 -0.00052 -0.00055 -0.00054 -0.00057 2.65034 2.71198 2.73466 2.71804 3.15131 2.90828 1.82508 1.93592 1.83628 1.84369 1.82673 1.82741 1.87347 2.07366 1.92290 1.92166 2.98234 2.55449 2.96176 1.83692 1.82924 1.82733 1.90091 1.87853 1.98064 1.86718 1.88839 1.94461 2.00907 2.03925 1.96045 1.94474 1.87986 1.91268 1.83734 1.83766 1.90210 1.89758 1.94052 1.84041 1.73409 1.81753 1.85733 1.93800 1.93983 1.83491 1.93683 3.03223 2.86660 2.96261 3.03624 3.15679 3.13442 3.17418 3.13940 3.16645 3.11539 -0.87304 1.16754 -3.05496 3.02818 -0.97614 0.91657 -3.08775 -1.13130 1.14756 1.46309 -0.52768 -0.35013 -2.36231 -2.63417 1.63684 -2.09700 2.21058 -0.09857 -2.07417 -2.09387 -0.18152 -0.08801 1.82434 -1.97220 0.06929 2.31701 -1.92469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001141 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.515531e-09 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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4025 1.4351 1.4471 1.4383 1.6675 1.539 0.9658 1.0245 0.9717 0.9756 0.9667 0.967 0.9914 1.0973 1.0176 1.0169 1.5781 1.3518 1.5674 0.9721 0.968 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9141 107.6327 113.4819 106.9815 108.1964 111.4177 115.1217 116.8332 112.3238 111.4195 107.708 109.5889 105.2691 105.2892 108.9821 108.7216 111.1832 105.4484 99.3559 104.1396 106.4172 111.0385 111.1454 105.1329 110.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 13 11 13 5 4 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 18 8 1 1 2 18 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.2375 169.7556 173.9637 180.8775 179.5899 181.87 179.8685 181.4321 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -50.0088 66.9082 -175.024 173.5075 -55.9409 52.5215 -176.9268 -64.8127 65.7389 83.8229 -30.2381 -20.076 -135.3622 -150.9266 93.7873 -120.1496 126.6571 -5.6476 -118.8409 -119.9641 -10.3921 -5.0345 104.5375 -112.9686 4.0016 132.7858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0190481608 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0377,-.9793,-.5398;.2035,-2.3363,-.2641;.2169,-.2251,.6177;1.0689,-.6092,-1.4796;-1.2677,-.6804,-1.0824;-2.1157,.5027,-.7636;3.7141,-1.9384,-.8252;2.5278,-.4287,1.9568;-1.533,3.2969,1.3789;-5.2817,.757,.9248;3.5047,-1.0021,-.6833;2.5852,-.8538,-1.0353;-2.7105,1.3038,-.5175;-2.1123,2.0219,-.1011;3.49,-.8048,.3981;-3.3864,.9923,.1841;-1.1895,3.0775,.5048;-.3519,2.6323,.6802;3.453,-.5608,1.7071;3.8875,.2843,1.8879;-4.3972,.5178,1.2245;-4.393,-.4463,1.2188;-1.4506,-1.0928,-1.933; 0.000000 1.394663 0.000000 1.393090 2.287977 0.000000 1.443425 2.282406 2.296095 0.000000 1.444897 2.361346 2.302528 2.371140 0.000000 2.623642 3.699748 2.806910 3.448277 1.490163 0.000000 3.810172 3.577392 4.153045 3.031900 5.144607 6.320584 0.000000 3.568886 3.738185 2.678606 3.737641 4.868873 5.461705 3.380251 0.000000 4.943131 6.119496 4.005818 5.495342 4.684828 3.568936 7.733020 5.541172 0.000000 5.784109 6.408548 5.594069 6.926581 4.712487 3.597041 9.552625 7.966149 4.550758 0.000000 3.470006 3.585211 3.620162 2.592605 4.799795 5.818892 0.969914 2.872802 6.936329 9.103880 0.000000 2.598206 2.909454 2.955690 1.598858 3.857008 4.900203 1.579592 3.022659 6.325841 8.265827 0.995696 0.000000 3.572935 4.669727 3.492339 4.343870 2.517564 1.027690 7.202990 6.046845 2.992562 2.998346 6.631257 5.741753 0.000000 3.717802 4.937965 3.315281 4.352335 2.996474 1.657357 7.082068 5.636583 2.037559 3.563334 6.405767 5.586448 1.023204 0.000000 3.581725 3.685872 3.331285 3.070203 4.984294 5.872245 1.682853 1.869935 6.558720 8.925224 1.099373 1.695843 6.612986 6.294864 0.000000 4.016956 4.916121 3.828096 5.018205 2.981803 1.659047 7.747624 6.335635 3.189623 2.048442 7.226147 6.368256 1.022763 1.662731 7.110623 0.000000 4.365228 5.642847 3.591458 4.757139 4.080161 3.016039 7.139655 5.312305 0.964468 4.723032 6.331706 5.663530 2.550463 1.527442 6.081270 3.045880 0.000000 3.831943 5.087973 2.914190 4.146162 3.862580 3.119402 6.300032 4.392299 1.524804 5.280084 5.471847 4.870533 2.960170 2.020401 5.162696 3.484819 0.964671 0.000000 4.109453 4.194895 3.430935 3.980099 5.484507 6.184251 2.894593 0.967277 6.312641 8.868053 2.431324 2.891285 6.812794 6.396226 1.332019 7.176956 6.019580 5.072201 0.000000 4.723471 5.007059 3.917379 4.481411 6.027344 6.566273 3.511668 1.536773 6.222249 9.231688 2.900440 3.396540 7.096409 6.555330 1.887734 7.504239 5.957403 4.994373 0.967317 0.000000 5.002300 5.615042 4.712818 6.201696 4.068409 3.026249 8.719444 7.027709 3.993856 0.964012 8.269833 7.466049 2.549037 3.039837 8.039974 1.526293 4.166521 4.596992 7.938614 8.314486 0.000000 4.796680 5.186433 4.654220 6.094272 3.888190 3.164847 8.492950 6.960131 4.713432 1.524483 8.142506 7.344504 2.984657 3.610476 7.933765 2.037996 4.815548 5.108665 7.861994 8.339540 0.964084 0.000000 2.041785 2.658515 3.168495 2.605249 0.962779 2.086931 5.349487 5.603515 5.499494 5.124993 5.111263 4.141318 3.055215 3.673494 5.470572 3.546356 4.837602 4.681010 6.130098 6.707513 4.609359 4.359920 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.483,-.946,-.0788;1.0828,-1.8736,.7726;.3425,.2813,.565;1.3727,-.764,-1.2008;-.8195,-1.3747,-.5345;-2.0305,-.5225,-.7004;4.2768,-.7007,-.3321;2.5206,1.4877,1.5528;-2.5255,2.9747,-.1881;-5.1736,-.5134,1.0488;3.7577,.0677,-.6166;2.8598,-.2709,-.8822;-2.8714,.0624,-.7838;-2.5705,1.0395,-.8245;3.6261,.741,.2425;-3.4354,-.0724,.0587;-2.087,2.4867,-.8952;-1.1577,2.4716,-.6368;3.4469,1.554,1.2823;3.5623,2.4707,.9958;-4.2756,-.2855,1.315;-3.9467,-1.0768,1.7568;-.8122,-2.1767,-1.0671; 1.1661846 0.4012172 0.3594127 -24.65516 -24.64272 -24.64033 -19.20123 -19.17556 -19.17241 -19.15480 -19.15470 -19.12566 -6.85420 -1.20564 -1.16252 -1.15640 -1.10342 -1.08057 -1.06190 -1.04548 -1.03912 -1.01205 -0.60298 -0.59451 -0.58028 -0.57826 -0.57426 -0.57186 -0.55451 -0.55386 -0.53469 -0.50742 -0.50091 -0.45999 -0.45037 -0.43079 -0.42438 -0.42356 -0.41563 -0.41350 -0.40203 -0.39484 -0.38792 -0.37278 -0.37019 -0.36404 -0.35314 -0.34782 -0.32793 -0.01070 0.00812 0.01776 0.02866 0.04954 0.05487 0.08171 0.09265 0.10497 0.11362 0.11567 0.12498 0.12749 0.13778 0.13901 0.14323 0.14817 0.15939 0.16264 0.16858 0.17344 0.17893 0.18651 0.19279 0.19797 0.20397 0.21002 0.21491 0.22383 0.22998 0.23514 0.23911 0.25090 0.26478 0.26553 0.27250 0.28400 0.28663 0.29391 0.30117 0.30322 0.31125 0.31522 0.32094 0.33756 0.34634 0.35372 0.35612 0.36825 0.39678 0.39939 0.41174 0.41836 0.44006 0.47641 0.48299 0.48464 0.48903 0.49767 0.50085 0.50516 0.51910 0.52699 0.53609 0.54372 0.55621 0.57354 0.59201 0.60528 0.61620 0.63651 0.65464 0.67854 0.74716 0.87723 0.89768 0.91711 0.92858 0.93592 0.94957 0.95744 0.97205 0.98467 0.98827 0.99353 1.00148 1.00450 1.01895 1.02546 1.05051 1.07326 1.09041 1.10538 1.14636 1.16465 1.17774 1.21699 1.23911 1.24679 1.25903 1.26470 1.28184 1.28616 1.30953 1.33649 1.35166 1.36149 1.37703 1.38828 1.40133 1.40726 1.42086 1.43210 1.43842 1.44545 1.46182 1.46771 1.47256 1.48315 1.49883 1.51038 1.53947 1.58513 1.59123 1.60691 1.62650 1.63940 1.66001 1.66489 1.67387 1.72063 1.75475 1.79003 1.82238 1.85589 1.88158 1.91841 1.93062 1.95756 1.96786 1.97827 1.98445 2.02291 2.03111 2.04176 2.05170 2.09677 2.13093 2.16465 2.22230 2.25800 2.26737 2.30292 2.33011 2.34721 2.44650 2.48378 2.52995 2.56292 2.58272 2.58892 2.61205 2.61758 2.62486 2.68189 2.71808 2.77330 2.79092 2.79456 2.83729 3.09549 3.10309 3.11181 3.11982 3.14123 3.14275 3.17153 3.20290 3.24562 3.24894 3.26583 3.27623 3.28840 3.29237 3.29590 3.30335 3.46310 3.50163 3.53917 3.64424 3.64954 3.69349 3.76943 3.77534 3.79517 3.80055 3.82473 3.83034 3.83578 3.85109 3.85279 3.86008 3.87007 3.87581 3.88523 3.91734 3.92403 3.97527 4.02426 4.09628 4.23199 4.25738 4.38539 4.64204 4.66317 4.93413 4.94274 4.96090 5.01224 5.09308 5.09881 5.28007 5.31636 5.34215 5.39743 5.55093 5.56507 5.58462 5.58607 5.61793 5.76902 5.81074 5.85019 6.28394 6.30977 6.36459 6.41009 6.41865 6.48060 6.52570 6.57635 6.60713 14.55860 49.82712 49.84079 49.86135 49.86845 49.90331 49.93618 66.82954 66.83490 66.84609 1-A. -0.5294 4.7231 2.0534 5.1773 20.5889 -36.4104 -63.3249 14.7754 -7.5020 7.9524 46.9711 -10.0283 -36.9428 14.7754 -7.5020 7.9524 -39.7623 52.8001 10.5756 2.5414 -14.9055 45.7548 -4.6746 -10.4227 10.7410 20.2239 -819.4313 -475.2548 -350.9769 167.9592 -201.7829 72.2205 87.2926 -27.5307 4.9005 -282.6289 -492.9310 -163.0382 -16.0275 -15.5998 52.9964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-1.0984,-.3349;.6842,-2.3687,-.2116;.3266,-.3646,.8779;.8027,-.3963,-1.389;-1.3139,-1.138,-.5809;-2.0577,.2093,-.5762;3.8475,-1.1827,-1.2247;2.0775,-.3462,1.5519;-.87,2.6937,1.6505;-5.4272,1.2514,.2848;3.3965,-.3761,-.9246;2.4655,-.4071,-1.2639;-2.4653,1.1472,-.5161;-1.7922,1.699,.0111;3.3061,-.3902,.1689;-3.3325,1.0978,.0127;-.5813,2.3293,.8029;-.0958,1.5163,1.0224;3.0498,-.4051,1.4962;3.3971,.3896,1.9261;-4.6615,1.0577,.8427;-4.8232,.1716,1.1945;-1.5361,-1.6608,-1.362; 0.000000 1.402508 0.000000 1.435115 2.308995 0.000000 1.447127 2.300172 2.316644 0.000000 1.438334 2.375593 2.327561 2.383930 0.000000 2.536885 3.781181 2.851096 3.034732 1.539012 0.000000 3.849976 3.526916 4.181765 3.149013 5.201564 6.101648 0.000000 2.832931 3.023502 1.876241 3.205678 4.083778 4.683734 3.397291 0.000000 4.389474 5.613411 3.373649 4.645863 4.456205 3.541286 6.748869 4.235354 0.000000 6.040335 7.120492 6.005786 6.657963 4.835113 3.630515 9.706896 7.776813 4.971267 0.000000 3.423192 3.440219 3.559950 2.635071 4.783912 5.496553 0.971717 2.805900 5.852878 9.053624 0.000000 2.631256 2.850944 3.027236 1.667470 3.909470 4.616508 1.585301 2.843023 5.406805 8.212388 0.991411 0.000000 3.416227 4.730154 3.467538 3.718144 2.559770 1.024451 6.766296 5.210020 3.103307 3.070012 6.070235 5.223784 0.000000 3.396518 4.767514 3.082130 3.617266 2.937383 1.623190 6.452798 4.640268 2.127748 3.672626 5.666050 4.918303 1.017580 0.000000 3.319164 3.306542 3.062782 2.948564 4.739755 5.448382 1.692141 1.850318 5.398559 8.886977 1.097325 1.661330 6.011824 5.512052 0.000000 4.092026 5.310460 4.034341 4.614868 3.070188 1.661699 7.634402 5.807070 3.360465 2.117906 6.951919 6.124590 1.016879 1.653409 6.805051 0.000000 3.675839 4.970149 2.843809 3.761512 3.804451 2.928474 6.005015 3.845656 0.966664 4.991247 5.111362 4.587249 2.585796 1.578099 4.786418 3.116013 0.000000 2.952710 4.150272 1.933191 3.206282 3.331652 2.848330 5.280492 2.910786 1.542704 5.388727 4.423500 3.935325 2.849194 1.983446 3.991970 3.416242 0.972061 0.000000 3.538182 3.516823 2.792797 3.657015 4.888048 5.546068 2.940048 0.975643 4.999081 8.721874 2.445597 2.821270 6.072531 5.484370 1.351822 6.722547 4.598164 3.716332 0.000000 4.263711 4.420137 3.330996 4.282343 5.550855 6.004089 3.549962 1.556513 4.857234 9.016938 2.951686 3.417451 6.395822 5.684304 1.924570 7.032049 4.566446 3.779756 0.967995 0.000000 5.360332 6.436501 5.187013 6.078845 4.249046 3.084257 9.038624 6.920129 4.207685 0.967027 8.373141 7.574766 2.584106 3.055418 8.126035 1.567425 4.273909 4.592226 7.875965 8.158506 0.000000 5.311924 6.225918 5.187303 6.216753 4.145179 3.283979 9.103175 6.929359 4.711373 1.535717 8.506065 7.713837 3.072074 3.594486 8.212946 2.115836 4.775213 4.918004 7.899865 8.255695 0.966982 0.000000 2.014163 2.598892 3.188564 2.658906 0.965792 2.094500 5.406527 4.824599 5.336661 5.131646 5.115846 4.194478 3.076401 3.638640 5.234933 3.567479 4.638893 4.225399 5.547615 6.273112 4.692455 4.549540 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.497,-.971,.155;1.4054,-1.7948,.8356;.4308,.2983,.8213;1.0322,-.727,-1.1672;-.8331,-1.5147,.0912;-1.9264,-.6083,-.5018;4.1594,-.4568,-.9149;2.0611,1.1295,1.2351;-1.6259,2.8704,.089;-5.4985,-.2462,.0361;3.4815,.2325,-1.0124;2.6194,-.2175,-1.2055;-2.5854,.0812,-.8757;-2.1288,.9824,-.7536;3.333,.741,-.0514;-3.4334,.0663,-.3147;-1.1955,2.2275,-.4906;-.514,1.8014,.0562;3.0119,1.32,1.1272;3.0938,2.2831,1.075;-4.7443,.0825,.5443;-4.6698,-.5153,1.3007;-.8509,-2.3949,-.3059; 1.3593860 0.4406507 0.3936903 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.37D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 305 303 303 303 305 MxSgAt= 23 MxSgA2= 23. 1 -2.08298684e-01 1.85822826e+00 8.07873534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.006689280 0.002980784 -0.003686592 0.001662610 -0.009841366 0.001873871 0.002202021 0.005251046 0.008432114 0.004344978 0.002497577 -0.005912737 -0.002032024 -0.000204362 -0.000713122 0.000836755 -0.000391148 0.000026091 0.001161576 -0.001309713 -0.000604861 -0.003132773 -0.000630138 0.000576261 -0.001333562 0.001722513 0.002663268 -0.003343045 0.001645379 -0.000394910 -0.000622912 0.000102302 -0.000496218 0.000532586 -0.000352410 0.000447877 -0.000664248 0.001422679 -0.000005965 -0.001920286 -0.001830229 -0.001137191 -0.000196060 -0.000283782 -0.001969305 0.001809251 0.001202791 -0.001519496 0.000245776 0.001474580 -0.000885241 0.003321598 -0.001293214 -0.000186135 0.000536958 0.000674144 0.001500376 0.001703745 0.001178412 0.000768699 0.000362073 0.000712846 0.001189447 0.000504086 -0.003663811 0.001062809 0.000710177 -0.001064880 -0.001029042 0.009841366 0.002541264 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015884977592 -784.015885531156 -0.000000553564 -784.015885533919 -0.000000002763 -784.015885536321 -0.000000002402 -784.015885536469 -0.000000000148 -784.015885536 5 7.814013201516e+02 -3.193025159554e+03 9.540193730882e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT18392.500S Wed Jun 28 19:27:31 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 B F F F O H H H H H O H O H H H O H O H O H H 1.047358 -0.457630 -0.467884 -0.468496 -0.875821 0.573322 0.369369 0.359152 0.328733 0.342356 -0.555181 0.403939 -0.747002 0.526380 0.582759 0.529172 -0.615069 0.335796 -0.597466 0.352914 -0.637245 0.338770 0.331775 1.00000 -24.66081 -24.65753 -24.64640 -19.20585 -19.18268 -19.16795 -19.15331 -19.14793 -19.13243 -6.86629 -1.20956 -1.16896 -1.16162 -1.10597 -1.08748 -1.05428 -1.03978 -1.03389 -1.01864 -0.60554 -0.59428 -0.58724 -0.58434 -0.57616 -0.56728 -0.55277 -0.55151 -0.53610 -0.50989 -0.50692 -0.45898 -0.44974 -0.43572 -0.43000 -0.42388 -0.41813 -0.41336 -0.40622 -0.40149 -0.39736 -0.38086 -0.36990 -0.36574 -0.35172 -0.34432 -0.33459 -0.00984 0.01015 0.01949 0.03338 0.04441 0.06408 0.08435 0.09237 0.10449 0.11494 0.11818 0.12531 0.13283 0.13503 0.13944 0.14850 0.15415 0.15809 0.16662 0.17096 0.17786 0.18274 0.18856 0.20327 0.20956 0.21119 0.21703 0.21895 0.22276 0.22737 0.24258 0.24378 0.25188 0.25639 0.26173 0.26933 0.27587 0.28338 0.29667 0.29752 0.30411 0.31790 0.32360 0.32952 0.33504 0.34329 0.35304 0.35966 0.37240 0.39692 0.40233 0.43464 0.45238 0.46359 0.47792 0.48108 0.48399 0.48905 0.49389 0.50905 0.51250 0.51505 0.52094 0.53584 0.54671 0.55029 0.57053 0.59428 0.62553 0.64537 0.65525 0.65904 0.66844 0.75213 0.88053 0.90970 0.91865 0.93918 0.94225 0.95381 0.95817 0.96593 0.98500 0.99751 1.00856 1.01542 1.02359 1.03933 1.04299 1.07267 1.07492 1.10194 1.11138 1.14582 1.17736 1.19869 1.20783 1.21453 1.23693 1.25467 1.27743 1.28558 1.30155 1.32723 1.34240 1.35875 1.36551 1.36982 1.38045 1.39007 1.40745 1.40909 1.42406 1.43409 1.43599 1.44763 1.45182 1.46768 1.48659 1.49926 1.53242 1.54819 1.57836 1.59080 1.61236 1.62500 1.65902 1.66454 1.68368 1.70336 1.73963 1.77569 1.78369 1.81922 1.83935 1.87288 1.90119 1.92782 1.96449 1.97269 1.98691 2.00609 2.03552 2.05506 2.07085 2.08820 2.13509 2.17402 2.18739 2.21856 2.23793 2.26359 2.28364 2.37076 2.38297 2.40809 2.48893 2.54149 2.55567 2.56583 2.62145 2.63427 2.64520 2.67225 2.70511 2.73463 2.76816 2.78046 2.78668 2.80898 3.09834 3.10481 3.11551 3.12055 3.13297 3.15795 3.18419 3.18810 3.21086 3.23084 3.25710 3.26281 3.28302 3.29586 3.31756 3.32622 3.46098 3.48959 3.52973 3.66148 3.66931 3.67921 3.76603 3.77732 3.79980 3.80229 3.82344 3.82853 3.83619 3.84487 3.84550 3.86014 3.87214 3.87511 3.87981 3.90286 3.91811 3.94919 3.96986 4.08158 4.20010 4.22121 4.35319 4.64049 4.65008 4.94684 4.94772 4.96481 5.02681 5.10292 5.10591 5.28327 5.30946 5.35220 5.37768 5.53411 5.57846 5.58155 5.60952 5.61675 5.70456 5.74358 5.79775 6.29192 6.32213 6.37736 6.41862 6.43811 6.51093 6.57873 6.59399 6.61934 14.52820 49.82105 49.83581 49.86474 49.86931 49.89451 49.93782 66.82029 66.83821 66.84149 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 B F F F O H H H H H O H O H H H O H O H O H H 0.966693 -0.419417 -0.476544 -0.469556 -0.754326 0.507579 0.371155 0.359291 0.329972 0.342350 -0.499950 0.384738 -0.702001 0.507711 0.560175 0.547587 -0.640829 0.336727 -0.621035 0.351630 -0.649677 0.337858 0.329867 1.00000 -8.61053926e-01 1.23625895e+00 1.05420864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1886 3.1423 0.2680 3.8387 20.7725 -42.6909 -63.9971 14.2781 -9.4943 10.6597 49.4110 -14.0524 -35.3586 14.2781 -9.4943 10.6597 -89.6607 32.1794 6.8140 0.9981 -28.3908 -8.0939 -6.7329 -0.7629 10.4733 20.6154 -453.4429 -420.3348 -290.4563 222.4318 -148.2647 55.8345 80.1685 -38.4341 7.9809 -355.0916 -397.0016 -146.6036 14.9655 8.5439 12.7863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0158855 8.918E-9 9.683E-6 39.0725765,-23.8782941,-15.1942824,-4.4642955,-0.9456529,10.7480157 C01 [X(B1F3H13O6)] -0.494872 1.2081242 0.7592109 -0.000000828 -0.000004384 0.000028505 0.000002779 0.000008335 0.000008623 -0.000003225 0.000001389 -0.000000845 -0.000005561 -0.000009403 -0.000006188 0.000007035 0.000001960 -0.000002873 0.000000098 -0.000016158 -0.000004106 0.000006609 0.000002010 0.000011528 0.000004039 0.000008977 -0.000001751 -0.000006457 0.000005992 -0.000015036 -0.000000550 -0.000010383 -0.000011906 0.000005818 -0.000006618 0.000003186 0.000013070 0.000003483 0.000009826 0.000010878 0.000001486 -0.000001323 -0.000016517 -0.000005301 -0.000019711 -0.000009933 0.000015248 0.000023041 -0.000014358 -0.000008860 0.000000135 -0.000000328 -0.000000771 -0.000012213 -0.000005075 0.000006345 -0.000005463 0.000004290 0.000017432 0.000006955 -0.000003894 0.000014716 0.000002679 0.000006137 -0.000009824 -0.000018261 -0.000000560 -0.000000977 -0.000007880 0.000006536 -0.000014694 0.000013079 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-1.0984,-.3349;.6842,-2.3687,-.2116;.3266,-.3646,.8779;.8027,-.3963,-1.389;-1.3139,-1.138,-.5809;-2.0577,.2093,-.5762;3.8475,-1.1827,-1.2247;2.0775,-.3462,1.5519;-.87,2.6937,1.6505;-5.4272,1.2514,.2848;3.3965,-.3761,-.9246;2.4655,-.4071,-1.2639;-2.4653,1.1472,-.5161;-1.7922,1.699,.0111;3.3061,-.3902,.1689;-3.3325,1.0978,.0127;-.5813,2.3293,.8029;-.0958,1.5163,1.0224;3.0498,-.4051,1.4962;3.3971,.3896,1.9261;-4.6615,1.0577,.8427;-4.8232,.1716,1.1945;-1.5361,-1.6608,-1.362; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF121 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-1.0984,-.3349;.6842,-2.3687,-.2116;.3266,-.3646,.8779;.8027,-.3963,-1.389;-1.3139,-1.138,-.5809;-2.0577,.2093,-.5762;3.8475,-1.1827,-1.2247;2.0775,-.3462,1.5519;-.87,2.6937,1.6505;-5.4272,1.2514,.2848;3.3965,-.3761,-.9246;2.4655,-.4071,-1.2639;-2.4653,1.1472,-.5161;-1.7922,1.699,.0111;3.3061,-.3902,.1689;-3.3325,1.0978,.0127;-.5813,2.3293,.8029;-.0958,1.5163,1.0224;3.0498,-.4051,1.4962;3.3971,.3896,1.9261;-4.6615,1.0577,.8427;-4.8232,.1716,1.1945;-1.5361,-1.6608,-1.362; Optimization basicity/ CONF121 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF121/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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4025 1.4351 1.4471 1.4383 1.6675 1.539 0.9658 1.0245 0.9717 0.9756 0.9667 0.967 0.9914 1.0973 1.0176 1.0169 1.5781 1.3518 1.5674 0.9721 0.968 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9141 107.6327 113.4819 106.9815 108.1964 111.4177 115.1217 116.8332 112.3238 111.4195 107.708 109.5889 105.2691 105.2892 108.9821 108.7216 111.1832 105.4484 99.3559 104.1396 106.4172 111.0385 111.1454 105.1329 110.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 2 18 8 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.7335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.2375 169.7556 173.9637 180.8775 179.5899 181.87 179.8685 181.4321 178.4933 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -50.0088 66.9082 -175.024 173.5075 -55.9409 52.5215 -176.9268 -64.8127 65.7389 83.8229 -30.2381 -20.076 -135.3622 -150.9266 93.7873 -120.1496 126.6571 -5.6476 -118.8409 -119.9641 -10.3921 -5.0345 104.5375 -112.9686 4.0016 132.7858 -110.244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00069 0.00117 0.00199 0.00250 0.00285 0.00453 0.00604 0.00902 0.00960 0.01339 0.01598 0.01619 0.01701 0.01864 0.02030 0.02090 0.02530 0.02715 0.02922 0.03049 0.03192 0.03361 0.03639 0.03657 0.03848 0.04242 0.04387 0.05131 0.05566 0.05812 0.06576 0.07037 0.07360 0.07672 0.08414 0.08575 0.08603 0.08920 0.09481 0.09771 0.10906 0.13926 0.17196 0.19249 0.24027 0.25396 0.28128 0.30348 0.35032 0.37105 0.38340 0.38850 0.43048 0.47550 0.49366 0.50594 0.51874 0.52043 0.52254 0.52285 0.52298 0.63255 0.88731 Angle between quadratic step and forces= 69.53 degrees. 1 2 0.00079422 0.00000039 0.00000025 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65036 2.71197 2.73467 2.71806 3.15106 2.90831 1.82508 1.93593 1.83628 1.84370 1.82673 1.82742 1.87349 2.07364 1.92295 1.92162 2.98218 2.55457 2.96200 1.83693 1.82925 1.82733 1.90091 1.87854 1.98063 1.86718 1.88838 1.94461 2.00925 2.03912 1.96042 1.94464 1.87986 1.91269 1.83729 1.83764 1.90210 1.89755 1.94051 1.84042 1.73409 1.81758 1.85733 1.93799 1.93985 1.83492 1.93680 3.03222 2.86649 2.96279 3.03624 3.15691 3.13444 3.17423 3.13930 3.16659 3.11530 -0.87282 1.16777 -3.05475 3.02828 -0.97635 0.91667 -3.08796 -1.13120 1.14736 1.46298 -0.52775 -0.35039 -2.36252 -2.63417 1.63690 -2.09701 2.21058 -0.09857 -2.07416 -2.09377 -0.18138 -0.08787 1.82452 -1.97167 0.06984 2.31755 -1.92412 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 -0.00000 -0.00002 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00106 -0.00019 -0.00001 0.00004 -0.00001 0.00002 -0.00000 -0.00000 -0.00010 0.00064 -0.00013 0.00013 0.00055 -0.00123 -0.00073 -0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00011 0.00001 0.00006 0.00039 -0.00005 0.00007 0.00004 -0.00000 -0.00007 0.00005 0.00002 -0.00002 -0.00004 -0.00011 0.00005 -0.00002 0.00004 0.00002 -0.00004 -0.00014 -0.00004 -0.00033 0.00017 -0.00014 0.00011 -0.00020 0.00006 -0.00021 0.00021 -0.00064 -0.00059 -0.00062 0.00100 0.00166 0.00098 0.00163 0.00099 0.00164 0.00041 0.00039 -0.00063 -0.00061 -0.00118 -0.00116 0.00010 0.00006 0.00010 0.00007 0.00003 -0.00005 -0.00011 -0.00018 -0.00018 -0.00021 -0.00017 -0.00020 -0.00004 0.00001 -0.00002 0.00000 0.00106 -0.00019 -0.00001 0.00004 -0.00001 0.00002 -0.00000 -0.00000 -0.00010 0.00064 -0.00013 0.00013 0.00055 -0.00123 -0.00073 -0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00011 0.00001 0.00006 0.00039 -0.00005 0.00007 0.00004 -0.00000 -0.00007 0.00005 0.00002 -0.00002 -0.00004 -0.00011 0.00005 -0.00002 0.00004 0.00002 -0.00004 -0.00014 -0.00004 -0.00033 0.00017 -0.00014 0.00011 -0.00020 0.00006 -0.00021 0.00021 -0.00064 -0.00059 -0.00062 0.00100 0.00166 0.00098 0.00163 0.00099 0.00164 0.00041 0.00039 -0.00063 -0.00061 -0.00118 -0.00116 0.00010 0.00006 0.00010 0.00007 0.00003 -0.00005 -0.00011 -0.00018 -0.00018 -0.00021 -0.00017 -0.00020 2.65032 2.71199 2.73465 2.71806 3.15212 2.90812 1.82507 1.93597 1.83627 1.84371 1.82673 1.82742 1.87340 2.07428 1.92282 1.92175 2.98273 2.55334 2.96128 1.83693 1.82925 1.82733 1.90095 1.87855 1.98061 1.86718 1.88836 1.94460 2.00914 2.03913 1.96048 1.94502 1.87981 1.91275 1.83733 1.83764 1.90203 1.89760 1.94054 1.84040 1.73405 1.81747 1.85738 1.93797 1.93989 1.83493 1.93676 3.03208 2.86645 2.96247 3.03641 3.15676 3.13455 3.17403 3.13935 3.16637 3.11551 -0.87346 1.16718 -3.05536 3.02928 -0.97470 0.91765 -3.08633 -1.13020 1.14901 1.46340 -0.52737 -0.35102 -2.36313 -2.63535 1.63573 -2.09690 2.21065 -0.09846 -2.07410 -2.09374 -0.18142 -0.08798 1.82434 -1.97185 0.06963 2.31738 -1.92432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.003110 0.000794 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.631103e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.5979482878 23 23 23 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) -0.0210674238 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402508 0.000000 1.435115 2.308995 0.000000 1.447127 2.300172 2.316644 0.000000 1.438334 2.375593 2.327561 2.383930 0.000000 2.536885 3.781181 2.851096 3.034732 1.539012 0.000000 3.849976 3.526916 4.181765 3.149013 5.201564 6.101648 0.000000 2.832931 3.023502 1.876241 3.205678 4.083778 4.683734 3.397291 0.000000 4.389474 5.613411 3.373649 4.645863 4.456205 3.541286 6.748869 4.235354 0.000000 6.040335 7.120492 6.005786 6.657963 4.835113 3.630515 9.706896 7.776813 4.971267 0.000000 3.423192 3.440219 3.559950 2.635071 4.783912 5.496553 0.971717 2.805900 5.852878 9.053624 0.000000 2.631256 2.850944 3.027236 1.667470 3.909470 4.616508 1.585301 2.843023 5.406805 8.212388 0.991411 0.000000 3.416227 4.730154 3.467538 3.718144 2.559770 1.024451 6.766296 5.210020 3.103307 3.070012 6.070235 5.223784 0.000000 3.396518 4.767514 3.082130 3.617266 2.937383 1.623190 6.452798 4.640268 2.127748 3.672626 5.666050 4.918303 1.017580 0.000000 3.319164 3.306542 3.062782 2.948564 4.739755 5.448382 1.692141 1.850318 5.398559 8.886977 1.097325 1.661330 6.011824 5.512052 0.000000 4.092026 5.310460 4.034341 4.614868 3.070188 1.661699 7.634402 5.807070 3.360465 2.117906 6.951919 6.124590 1.016879 1.653409 6.805051 0.000000 3.675839 4.970149 2.843809 3.761512 3.804451 2.928474 6.005015 3.845656 0.966664 4.991247 5.111362 4.587249 2.585796 1.578099 4.786418 3.116013 0.000000 2.952710 4.150272 1.933191 3.206282 3.331652 2.848330 5.280492 2.910786 1.542704 5.388727 4.423500 3.935325 2.849194 1.983446 3.991970 3.416242 0.972061 0.000000 3.538182 3.516823 2.792797 3.657015 4.888048 5.546068 2.940048 0.975643 4.999081 8.721874 2.445597 2.821270 6.072531 5.484370 1.351822 6.722547 4.598164 3.716332 0.000000 4.263711 4.420137 3.330996 4.282343 5.550855 6.004089 3.549962 1.556513 4.857234 9.016938 2.951686 3.417451 6.395822 5.684304 1.924570 7.032049 4.566446 3.779756 0.967995 0.000000 5.360332 6.436501 5.187013 6.078845 4.249046 3.084257 9.038624 6.920129 4.207685 0.967027 8.373141 7.574766 2.584106 3.055418 8.126035 1.567425 4.273909 4.592226 7.875965 8.158506 0.000000 5.311924 6.225918 5.187303 6.216753 4.145179 3.283979 9.103175 6.929359 4.711373 1.535717 8.506065 7.713837 3.072074 3.594486 8.212946 2.115836 4.775213 4.918004 7.899865 8.255695 0.966982 0.000000 2.014163 2.598892 3.188564 2.658906 0.965792 2.094500 5.406527 4.824599 5.336661 5.131646 5.115846 4.194478 3.076401 3.638640 5.234933 3.567479 4.638893 4.225399 5.547615 6.273112 4.692455 4.549540 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.497,-.971,.155;1.4054,-1.7948,.8356;.4308,.2983,.8213;1.0322,-.727,-1.1672;-.8331,-1.5147,.0912;-1.9264,-.6083,-.5018;4.1594,-.4568,-.9149;2.0611,1.1295,1.2351;-1.6259,2.8704,.089;-5.4985,-.2462,.0361;3.4815,.2325,-1.0124;2.6194,-.2175,-1.2055;-2.5854,.0812,-.8757;-2.1288,.9824,-.7536;3.333,.741,-.0514;-3.4334,.0663,-.3147;-1.1955,2.2275,-.4906;-.514,1.8014,.0562;3.0119,1.32,1.1272;3.0938,2.2831,1.075;-4.7443,.0825,.5443;-4.6698,-.5153,1.3007;-.8509,-2.3949,-.3059; 1.3593860 0.4406507 0.3936903 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= 298 RedAO= T EigKep= 2.37D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 303 303 303 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015885536470 -784.015885536 1 7.814013228057e+02 -3.193025140079e+03 9.540193509593e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.89D+01 8.06D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.88D+00 1.43D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D-02 1.35D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.06D-05 6.85D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.33D-08 3.05D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.81D-11 8.77D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.94D-14 2.97D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.57D-17 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.413 0.397 79.051 -1.014 2.192 73.710 77.509 -0.334 75.761 -0.135 1.983 70.835 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2995.600S Wed Jun 28 19:33:48 2023 -24.66081 -24.65753 -24.64639 -19.20585 -19.18268 -19.16795 -19.15331 -19.14793 -19.13244 -6.86629 -1.20956 -1.16896 -1.16162 -1.10596 -1.08749 -1.05428 -1.03978 -1.03389 -1.01864 -0.60554 -0.59428 -0.58724 -0.58434 -0.57616 -0.56728 -0.55277 -0.55151 -0.53610 -0.50989 -0.50692 -0.45898 -0.44974 -0.43572 -0.43000 -0.42388 -0.41813 -0.41336 -0.40622 -0.40149 -0.39736 -0.38086 -0.36990 -0.36574 -0.35172 -0.34432 -0.33459 -0.00984 0.01015 0.01949 0.03338 0.04441 0.06408 0.08435 0.09237 0.10449 0.11494 0.11818 0.12531 0.13283 0.13503 0.13944 0.14850 0.15415 0.15809 0.16662 0.17096 0.17786 0.18274 0.18856 0.20327 0.20956 0.21119 0.21703 0.21895 0.22276 0.22737 0.24258 0.24378 0.25188 0.25639 0.26173 0.26933 0.27587 0.28338 0.29667 0.29752 0.30411 0.31790 0.32360 0.32952 0.33504 0.34329 0.35304 0.35966 0.37240 0.39692 0.40233 0.43464 0.45238 0.46359 0.47792 0.48108 0.48399 0.48905 0.49389 0.50905 0.51250 0.51505 0.52094 0.53584 0.54671 0.55029 0.57053 0.59428 0.62553 0.64537 0.65525 0.65904 0.66844 0.75213 0.88053 0.90970 0.91865 0.93918 0.94225 0.95381 0.95817 0.96593 0.98500 0.99751 1.00856 1.01542 1.02358 1.03933 1.04299 1.07267 1.07492 1.10194 1.11138 1.14582 1.17736 1.19869 1.20783 1.21453 1.23693 1.25467 1.27743 1.28558 1.30155 1.32723 1.34240 1.35875 1.36551 1.36982 1.38045 1.39007 1.40745 1.40909 1.42406 1.43409 1.43599 1.44763 1.45182 1.46768 1.48659 1.49926 1.53242 1.54819 1.57836 1.59080 1.61236 1.62500 1.65902 1.66454 1.68368 1.70336 1.73963 1.77569 1.78369 1.81922 1.83935 1.87288 1.90119 1.92782 1.96449 1.97269 1.98691 2.00609 2.03552 2.05506 2.07085 2.08820 2.13509 2.17402 2.18739 2.21856 2.23793 2.26359 2.28364 2.37076 2.38297 2.40809 2.48893 2.54149 2.55567 2.56583 2.62145 2.63427 2.64520 2.67225 2.70511 2.73463 2.76816 2.78046 2.78668 2.80898 3.09834 3.10481 3.11551 3.12055 3.13297 3.15795 3.18419 3.18810 3.21086 3.23084 3.25710 3.26281 3.28302 3.29586 3.31756 3.32622 3.46098 3.48959 3.52973 3.66148 3.66931 3.67921 3.76603 3.77732 3.79980 3.80229 3.82344 3.82853 3.83619 3.84487 3.84550 3.86014 3.87214 3.87511 3.87981 3.90287 3.91811 3.94919 3.96986 4.08158 4.20010 4.22121 4.35320 4.64049 4.65008 4.94684 4.94772 4.96481 5.02681 5.10292 5.10591 5.28327 5.30946 5.35220 5.37768 5.53411 5.57846 5.58155 5.60952 5.61675 5.70456 5.74358 5.79775 6.29192 6.32213 6.37736 6.41862 6.43811 6.51093 6.57873 6.59399 6.61934 14.52820 49.82105 49.83581 49.86474 49.86931 49.89451 49.93782 66.82029 66.83821 66.84149 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 B F F F O H H H H H O H O H H H O H O H O H H 0.966692 -0.419416 -0.476543 -0.469556 -0.754326 0.507580 0.371154 0.359291 0.329972 0.342351 -0.499949 0.384738 -0.702001 0.507711 0.560175 0.547588 -0.640829 0.336727 -0.621035 0.351630 -0.649678 0.337858 0.329868 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.966692 -0.419416 -0.476543 -0.469556 -0.424459 0.816118 0.860877 0.025870 0.089886 0.030532 1.00000 -8.61052557e-01 1.23625770e+00 1.05421885e-01 8.24129294e+01 3.96639657e-01 7.90510872e+01 -1.01399262e+00 2.19187190e+00 7.37097681e+01 -0.0009 -0.0004 0.0006 9.5271 15.6825 20.8585 26.6277 27.5965 49.6791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8993 25.7351 48.2878 62.0849 72.6490 82.3275 89.8482 100.0568 130.3300 153.9764 167.7496 195.1323 234.5923 274.8450 276.1555 291.0055 295.3860 339.7525 350.1718 364.3678 369.6339 385.4836 415.8147 434.6460 451.7608 481.9908 500.4566 503.3068 521.3087 536.4773 580.0532 702.5342 733.5875 833.9406 847.5535 898.6684 914.2591 922.1287 966.3162 1061.2712 1141.4306 1314.2711 1378.0102 1493.2264 1593.8308 1595.8173 1613.3652 1699.7210 1711.4759 1767.3894 1790.0359 2643.6159 2746.3679 2893.8506 3346.2391 3634.1082 3693.3008 3748.6215 3768.5998 3803.3760 3811.7765 3820.9488 3845.6721 6.5531 5.9449 5.6446 4.8178 8.0629 5.6587 7.6077 5.5185 5.9396 4.4244 1.0788 6.3490 5.8888 3.1516 1.1809 2.7721 1.8836 1.0760 3.8771 1.2880 4.7621 3.2750 1.1266 1.1510 1.0905 3.1388 4.0456 4.9977 1.2170 1.7780 1.0710 1.1188 10.8299 1.4455 1.7366 1.2318 1.1593 1.2866 2.4328 9.7007 1.4655 1.0988 1.0998 1.0891 1.0823 1.0855 1.0775 1.0934 1.0385 1.0459 1.0453 1.1131 1.1097 1.0304 1.0641 1.0569 1.0539 1.0656 1.0458 1.0715 1.0658 1.0740 1.0822 0.0020 0.0023 0.0078 0.0109 0.0251 0.0226 0.0362 0.0326 0.0594 0.0618 0.0179 0.1424 0.1909 0.1403 0.0531 0.1383 0.0968 0.0732 0.2801 0.1008 0.3833 0.2867 0.1148 0.1281 0.1311 0.4296 0.5970 0.7459 0.1949 0.3015 0.2123 0.3253 3.4338 0.5923 0.7350 0.5861 0.5709 0.6446 1.3384 6.4374 1.1249 1.1182 1.2305 1.4307 1.6198 1.6287 1.6525 1.8612 1.7922 1.9248 1.9735 4.5831 4.9316 5.0842 7.0202 8.2239 8.4703 8.8226 8.7514 9.1322 9.1238 9.2388 9.4301 2.8257 4.0941 5.3237 11.9244 9.8105 3.7136 15.6240 7.3068 17.2312 7.3419 120.2641 82.2690 47.6263 90.5205 75.8592 232.0350 55.2965 149.8491 325.1066 387.1140 94.6913 57.2294 150.2950 271.1161 253.4921 59.4184 23.9486 101.0401 187.2224 152.3886 96.7416 53.9896 65.4034 198.3844 402.3258 212.3602 54.7677 192.4574 379.3856 808.1218 215.2486 510.4759 975.6483 2130.8911 143.3688 119.2788 103.6345 825.2679 17.5634 547.6043 137.8344 3212.3849 3458.0485 789.9136 1110.5732 511.6150 277.6955 269.7417 71.6907 251.1193 150.1056 224.4031 210.9677 0.00 0.02 -0.09 -0.09 0.04 0.06 -0.06 0.05 -0.16 0.17 -0.06 -0.04 0.00 0.03 -0.22 -0.03 0.05 -0.10 0.15 -0.19 0.34 -0.10 0.07 -0.10 -0.11 0.06 0.01 0.02 -0.01 0.29 0.19 -0.18 0.18 0.20 -0.15 0.10 -0.09 0.06 0.00 -0.10 0.06 -0.00 0.07 -0.08 0.10 -0.02 0.01 0.10 -0.12 0.08 -0.02 -0.10 0.08 -0.05 -0.08 0.05 0.01 -0.07 0.04 -0.08 0.07 -0.07 0.26 0.16 -0.18 0.16 0.03 0.06 -0.29 0.02 0.03 0.02 -0.02 0.03 0.09 0.09 0.08 -0.08 0.04 -0.11 0.00 -0.01 0.09 0.07 -0.01 0.08 0.03 0.05 -0.12 -0.04 0.11 0.03 -0.12 -0.17 0.00 0.38 -0.08 -0.20 -0.28 0.06 -0.12 -0.06 0.05 -0.12 -0.03 -0.00 0.07 0.01 -0.06 0.08 0.13 0.08 -0.06 -0.08 -0.06 -0.01 -0.08 -0.13 0.10 0.31 -0.11 0.06 0.25 0.11 0.00 -0.12 0.14 -0.00 -0.18 -0.15 -0.14 -0.21 -0.17 -0.14 -0.21 -0.06 0.05 0.17 0.00 -0.10 0.00 -0.01 -0.12 -0.02 -0.02 -0.13 0.06 0.03 -0.04 0.02 0.00 -0.09 -0.05 0.03 -0.02 -0.02 -0.01 -0.02 0.21 -0.16 0.19 -0.12 0.06 -0.04 0.18 0.04 0.12 -0.04 0.01 -0.03 0.03 0.02 -0.05 0.03 0.07 0.03 0.01 0.10 0.01 0.07 -0.09 0.13 -0.07 0.06 0.05 -0.01 0.09 -0.01 0.18 0.06 -0.05 0.19 -0.19 0.32 -0.19 -0.34 0.32 -0.37 0.04 0.13 -0.05 -0.00 0.19 0.00 0.01 -0.06 -0.14 0.07 0.01 -0.05 0.13 0.07 -0.05 -0.00 0.00 -0.04 0.05 0.04 -0.05 0.10 -0.08 -0.03 -0.05 -0.13 0.10 0.07 -0.05 0.08 -0.01 -0.02 -0.00 -0.18 -0.14 0.06 -0.15 0.18 -0.03 0.09 -0.03 0.05 0.09 -0.01 0.00 -0.07 -0.15 0.11 -0.08 -0.14 0.07 0.05 -0.03 0.05 -0.08 -0.10 0.09 -0.16 -0.10 0.04 -0.11 -0.06 0.02 0.00 -0.03 0.04 0.02 -0.03 0.04 -0.17 0.27 -0.05 -0.36 0.55 0.19 0.14 -0.06 -0.06 -0.03 0.11 0.03 0.09 0.09 -0.14 -0.10 0.01 0.22 -0.13 0.34 0.04 0.01 0.01 0.04 0.02 -0.00 0.03 0.02 -0.43 0.25 -0.03 -0.06 -0.14 0.04 0.05 -0.10 0.01 -0.16 -0.08 0.15 -0.33 0.06 0.10 -0.20 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 0.06 -0.19 -0.00 0.00 -0.03 -0.01 0.04 -0.00 -0.05 0.01 0.02 0.01 -0.03 -0.04 -0.16 -0.07 -0.05 -0.30 -0.02 -0.14 -0.04 0.00 -0.19 -0.08 0.08 0.06 -0.08 -0.02 0.01 0.03 0.04 0.12 0.07 -0.13 0.03 -0.01 -0.04 0.01 0.02 0.02 -0.09 0.03 0.09 -0.08 -0.16 -0.03 -0.02 -0.11 -0.08 -0.11 -0.06 -0.38 -0.14 0.20 0.18 0.22 0.10 -0.04 -0.02 -0.07 -0.04 -0.03 -0.07 0.12 -0.08 -0.20 0.10 -0.07 -0.12 -0.04 -0.07 -0.04 0.14 -0.06 -0.17 -0.17 0.04 0.16 -0.17 0.08 0.20 -0.07 -0.14 -0.03 -0.03 -0.14 0.03 0.30 0.11 0.00 0.34 0.08 -0.03 0.09 -0.09 0.03 0.02 -0.00 -0.08 0.15 0.07 -0.17 0.10 0.06 -0.19 -0.19 -0.11 -0.19 0.01 -0.01 0.19 0.06 0.01 0.09 -0.24 -0.20 0.34 -0.12 0.16 0.14 0.02 0.04 0.05 0.09 -0.03 -0.03 -0.16 -0.15 0.24 -0.17 -0.07 0.11 0.10 0.01 0.05 0.09 0.02 0.04 -0.18 -0.07 0.18 0.07 0.02 0.01 0.03 0.08 0.02 0.08 0.10 -0.03 -0.11 0.09 0.15 -0.05 0.07 0.05 0.08 -0.04 -0.01 0.09 -0.07 -0.04 -0.07 -0.07 0.34 0.02 -0.04 0.00 0.08 0.10 0.09 -0.14 -0.02 -0.05 0.04 -0.06 0.01 0.07 -0.15 -0.03 0.08 0.03 0.17 0.03 0.08 -0.12 -0.18 -0.16 -0.10 0.13 0.25 -0.09 0.06 -0.20 -0.17 -0.02 0.04 -0.08 0.01 -0.01 -0.10 0.12 0.10 0.24 0.12 0.10 0.20 -0.08 -0.04 -0.05 0.07 0.07 0.17 0.09 0.20 -0.06 0.15 0.28 -0.08 -0.18 -0.15 -0.03 -0.17 -0.15 0.06 -0.07 -0.05 -0.07 -0.14 0.05 0.02 0.12 -0.03 -0.31 -0.04 0.06 -0.05 -0.02 0.19 0.07 -0.09 0.11 -0.11 -0.01 0.00 -0.04 -0.01 0.01 -0.04 -0.09 -0.03 -0.06 -0.00 0.01 -0.02 -0.07 0.01 -0.04 0.44 -0.17 0.12 -0.05 0.03 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.04 -0.06 0.00 -0.03 0.03 -0.04 0.03 -0.03 -0.02 -0.00 -0.05 0.02 -0.01 0.32 -0.30 0.17 0.08 -0.57 0.27 -0.05 -0.04 -0.00 -0.00 -0.04 0.03 -0.04 -0.02 0.03 -0.01 -0.10 -0.04 0.03 -0.01 -0.00 -0.05 -0.00 -0.00 -0.02 0.06 0.03 -0.14 -0.03 -0.01 -0.01 0.02 -0.00 0.01 -0.13 -0.13 0.03 -0.05 -0.01 -0.20 -0.13 -0.04 0.30 0.27 0.20 -0.00 0.03 -0.01 0.08 -0.20 -0.01 -0.17 -0.10 0.01 -0.24 -0.04 0.13 0.04 -0.01 0.04 0.05 -0.02 0.05 0.06 -0.04 -0.08 0.04 -0.02 0.04 0.01 0.03 0.01 0.01 0.04 0.02 0.30 0.16 0.07 0.37 0.14 -0.01 0.01 -0.02 -0.03 0.00 0.18 0.13 0.11 -0.02 -0.38 0.01 -0.01 0.01 0.03 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.00 -0.02 -0.00 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 0.00 -0.01 -0.17 0.62 -0.14 -0.01 -0.01 -0.00 -0.02 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.03 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 0.00 0.02 0.01 -0.01 -0.02 0.02 0.03 -0.11 -0.59 -0.44 0.03 -0.01 -0.04 -0.13 -0.03 -0.06 -0.10 -0.01 -0.05 -0.14 -0.01 -0.08 -0.19 -0.04 -0.04 -0.13 -0.11 0.12 0.04 -0.12 0.13 0.36 0.18 0.08 0.14 0.03 -0.09 -0.01 0.01 0.01 0.03 0.09 -0.06 0.35 0.17 0.06 0.41 0.15 -0.03 0.08 -0.08 0.08 0.08 -0.09 0.05 0.22 0.17 0.15 0.05 -0.04 0.04 0.03 0.04 0.01 0.02 0.05 0.02 0.15 0.04 -0.03 0.16 0.04 0.00 0.04 0.00 -0.02 -0.01 -0.06 -0.06 -0.14 -0.12 0.15 0.01 -0.10 0.03 0.23 0.07 -0.01 -0.08 -0.10 0.05 -0.05 -0.11 0.01 0.02 -0.12 0.09 -0.29 0.27 -0.25 0.10 0.06 0.01 0.08 -0.04 0.03 0.03 0.04 -0.04 -0.02 -0.30 0.15 0.08 0.04 0.02 0.10 0.01 0.02 -0.18 0.30 -0.19 -0.08 0.28 -0.09 0.07 0.04 0.04 -0.16 0.26 -0.14 -0.05 -0.03 -0.02 -0.10 -0.11 -0.01 0.06 0.02 0.00 0.00 0.03 -0.02 -0.07 0.00 0.04 0.25 0.06 0.05 0.02 -0.06 -0.05 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.09 0.10 0.11 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.05 0.27 -0.47 0.29 -0.03 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.10 0.18 -0.06 0.10 0.16 -0.00 0.00 0.01 -0.11 0.08 0.21 -0.09 -0.16 -0.02 -0.27 -0.02 0.32 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.20 0.01 -0.13 0.19 -0.05 -0.17 -0.02 0.10 -0.19 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.05 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.16 0.40 -0.57 -0.08 0.01 0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.02 -0.04 0.04 -0.01 -0.04 -0.00 0.00 0.00 0.06 -0.02 -0.06 0.03 0.00 0.02 -0.32 0.16 0.57 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.04 -0.07 0.01 0.05 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.03 0.02 0.03 0.05 0.01 0.02 -0.07 -0.03 -0.02 -0.01 0.01 -0.01 0.18 0.07 0.06 -0.00 0.01 0.04 0.01 -0.04 0.02 -0.18 -0.29 0.07 -0.01 -0.09 0.01 0.01 0.02 0.02 0.02 0.02 -0.02 0.22 0.10 -0.01 0.25 0.13 0.04 -0.03 0.03 0.06 0.22 0.10 -0.09 -0.10 -0.15 -0.03 0.10 0.00 -0.15 -0.00 -0.01 -0.02 -0.03 -0.01 -0.04 -0.09 0.00 0.06 -0.03 -0.04 0.01 -0.02 0.30 -0.65 -0.00 -0.02 -0.00 -0.03 -0.05 -0.02 -0.06 0.01 -0.06 0.07 0.07 0.02 0.02 -0.02 0.02 -0.02 -0.02 -0.07 -0.01 -0.02 -0.04 -0.03 0.09 -0.05 -0.10 -0.08 -0.05 0.04 -0.09 -0.04 -0.01 -0.02 -0.03 -0.03 -0.01 0.02 0.09 0.10 0.02 0.18 0.08 0.10 0.03 -0.03 -0.07 0.09 0.10 -0.01 -0.05 -0.08 -0.01 0.05 0.06 -0.03 -0.01 0.01 0.02 0.08 0.01 0.08 -0.04 0.00 0.02 0.03 -0.05 -0.02 0.03 -0.38 0.81 0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.02 0.01 0.02 0.02 -0.01 -0.00 0.06 -0.17 0.54 -0.25 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.04 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.01 -0.03 0.65 -0.05 0.38 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.08 -0.15 -0.01 0.03 0.01 0.04 0.00 -0.11 -0.12 -0.00 0.03 0.08 -0.08 0.01 -0.06 0.12 0.09 0.09 0.05 0.14 0.19 -0.01 -0.24 -0.04 0.02 0.09 -0.01 -0.08 0.06 -0.02 0.02 0.02 0.08 -0.10 -0.20 0.07 -0.18 -0.08 0.04 -0.03 0.01 -0.02 0.00 -0.05 0.19 -0.20 -0.46 0.03 -0.02 -0.02 0.00 -0.01 0.00 -0.04 -0.09 -0.01 -0.05 0.11 0.21 -0.20 0.12 0.26 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.19 0.29 -0.29 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 -0.01 0.03 0.00 0.01 -0.03 0.01 -0.05 -0.04 0.06 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.13 -0.08 0.01 0.34 -0.48 -0.20 0.01 -0.01 -0.02 0.00 -0.00 -0.02 -0.02 -0.04 0.00 0.02 -0.06 -0.07 0.02 -0.02 -0.04 -0.04 0.10 -0.01 0.02 0.02 0.00 -0.04 0.02 0.07 -0.01 0.01 0.02 -0.03 0.01 0.03 -0.06 0.08 0.03 0.54 -0.33 -0.34 0.03 0.02 -0.10 -0.00 -0.04 0.02 -0.07 -0.03 0.14 0.18 0.01 -0.08 -0.15 0.14 -0.02 0.06 -0.19 0.00 -0.09 0.01 -0.13 0.04 -0.12 -0.07 -0.09 0.09 -0.04 0.15 0.19 -0.08 -0.24 0.23 0.19 0.10 -0.07 -0.15 0.04 0.01 -0.14 -0.05 0.05 -0.04 -0.03 0.04 0.07 0.15 -0.11 -0.35 -0.05 -0.03 -0.04 -0.01 0.01 0.01 0.04 0.07 -0.02 -0.07 0.08 0.15 -0.05 0.08 0.34 0.02 -0.04 -0.02 -0.18 0.16 0.16 0.21 -0.10 -0.20 -0.00 0.02 -0.03 0.01 0.12 0.06 0.05 -0.09 0.17 -0.09 -0.10 -0.10 -0.02 0.07 -0.18 0.01 -0.10 -0.11 0.02 -0.03 0.05 -0.06 0.17 -0.01 -0.12 -0.08 -0.01 0.21 -0.08 -0.23 0.05 -0.02 -0.05 0.05 -0.00 -0.10 0.01 -0.01 0.03 0.08 -0.05 0.05 0.01 -0.00 -0.12 0.07 0.00 0.11 -0.01 -0.00 -0.01 0.09 0.15 -0.01 -0.02 0.03 0.04 0.17 0.02 0.26 0.00 0.01 0.01 -0.10 -0.06 -0.03 0.01 -0.29 0.63 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 -0.03 0.06 -0.00 0.00 0.01 -0.00 0.01 0.01 0.45 0.38 -0.06 -0.29 -0.02 0.40 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 0.01 -0.04 -0.00 0.15 -0.01 0.00 0.00 -0.09 -0.06 -0.19 -0.04 -0.02 0.02 0.18 0.09 -0.17 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.02 -0.03 0.49 -0.03 -0.12 -0.01 -0.02 0.06 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 0.07 0.01 -0.09 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.52 0.42 -0.04 0.38 -0.11 -0.44 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 -0.05 -0.07 0.01 0.04 0.00 -0.01 0.00 0.10 -0.08 0.09 -0.05 -0.02 0.03 0.11 -0.01 -0.18 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.02 0.05 -0.32 -0.06 0.02 -0.00 0.02 -0.04 0.01 -0.01 -0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.02 0.02 0.02 0.02 0.02 -0.39 -0.32 0.56 0.08 -0.18 0.16 0.02 0.01 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.03 -0.10 0.28 -0.15 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.09 0.21 -0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.05 0.00 0.02 -0.00 -0.03 -0.11 0.03 0.39 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 0.03 -0.01 -0.08 0.11 0.05 -0.06 0.01 -0.16 0.05 0.17 0.08 0.03 -0.12 0.08 0.02 -0.14 -0.03 -0.17 -0.15 -0.16 -0.00 0.02 0.19 0.04 -0.14 0.08 -0.11 -0.02 -0.08 0.02 0.01 -0.03 0.00 -0.00 -0.01 0.01 -0.07 0.07 -0.04 0.01 -0.02 0.15 -0.09 0.15 -0.03 0.13 -0.09 -0.03 0.03 0.02 0.02 -0.02 0.02 0.36 0.46 -0.05 -0.00 -0.00 -0.02 -0.10 0.02 0.32 0.00 -0.01 0.00 -0.06 0.01 0.02 0.37 -0.13 -0.06 -0.11 -0.04 -0.09 -0.04 0.18 -0.00 0.11 -0.17 -0.02 0.17 0.09 -0.03 -0.17 -0.06 0.13 -0.11 -0.07 0.02 0.16 0.17 -0.04 0.02 -0.09 -0.04 -0.11 0.01 -0.10 0.06 0.01 -0.08 -0.04 -0.01 0.02 0.00 -0.20 0.23 -0.02 -0.01 -0.02 0.11 -0.08 0.08 0.03 0.10 -0.04 -0.01 0.05 -0.00 0.01 -0.02 0.02 0.33 0.45 -0.04 0.00 -0.00 -0.05 -0.01 0.02 0.35 0.01 -0.01 0.01 -0.12 0.02 0.04 -0.30 0.05 -0.12 -0.06 -0.11 0.09 0.20 0.01 -0.03 0.06 0.01 -0.15 -0.11 0.02 0.26 -0.17 0.08 -0.20 0.07 -0.04 0.01 0.16 0.16 0.04 0.06 -0.24 -0.05 -0.03 -0.01 -0.02 -0.04 -0.00 0.06 -0.01 -0.02 0.00 0.03 -0.21 0.29 0.03 -0.03 0.04 0.01 -0.02 0.02 0.08 0.19 -0.11 0.03 -0.03 0.00 -0.00 -0.01 -0.00 -0.03 -0.02 0.02 0.01 0.01 -0.04 -0.16 0.05 0.55 0.00 0.00 -0.01 0.09 -0.01 -0.03 -0.29 -0.04 0.08 0.02 0.01 -0.02 -0.04 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 -0.04 0.05 -0.01 0.02 0.06 0.06 0.03 0.32 0.32 0.01 0.07 -0.17 0.18 0.10 0.02 0.07 -0.01 -0.00 0.01 -0.03 -0.02 0.02 0.12 -0.37 0.18 0.02 0.01 0.01 -0.08 0.06 -0.08 -0.06 0.15 -0.08 0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.26 -0.35 0.02 0.01 0.01 -0.05 -0.09 0.04 0.49 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.07 -0.03 0.05 0.07 0.01 0.02 0.03 -0.08 0.06 -0.08 -0.01 -0.03 -0.05 0.02 -0.05 0.06 0.09 0.01 -0.09 -0.05 -0.04 0.17 0.17 -0.01 0.04 -0.08 0.10 -0.20 -0.05 -0.13 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.07 -0.18 0.06 -0.05 -0.01 -0.02 0.12 -0.10 0.12 -0.03 0.06 -0.03 -0.04 0.02 0.01 0.02 -0.04 0.03 0.49 0.64 -0.04 0.01 0.00 -0.02 -0.04 0.02 0.21 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.01 0.14 -0.09 -0.01 0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 0.13 0.18 0.34 0.02 0.22 0.60 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.04 0.18 -0.22 -0.26 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.40 -0.04 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.18 -0.05 -0.29 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.17 -0.57 0.06 0.01 0.60 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 0.04 -0.07 0.27 -0.19 -0.00 0.00 0.00 0.00 -0.00 0.00 0.07 -0.20 0.16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.06 0.07 0.02 0.28 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.08 -0.16 0.10 0.23 -0.18 0.15 -0.00 0.35 0.16 0.14 0.07 -0.33 -0.36 -0.14 -0.06 -0.09 -0.11 0.04 0.04 0.04 -0.04 0.01 -0.01 0.05 0.03 0.02 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.07 0.02 -0.02 0.01 0.08 -0.05 0.05 -0.03 -0.02 0.01 -0.00 0.05 -0.04 -0.00 0.00 -0.00 -0.03 -0.05 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.04 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.57 -0.14 -0.06 0.05 -0.07 -0.14 -0.01 0.01 0.00 -0.00 0.05 0.03 -0.01 -0.00 0.05 0.03 -0.02 -0.01 -0.13 0.14 0.53 0.01 0.01 -0.04 0.00 -0.03 -0.04 0.05 0.08 -0.04 0.01 0.03 -0.02 -0.01 -0.01 0.01 0.05 0.01 -0.19 -0.00 -0.02 -0.01 0.09 -0.00 -0.49 -0.06 -0.02 0.03 -0.05 0.44 -0.07 -0.01 -0.01 0.02 0.11 0.11 -0.04 0.01 0.01 0.00 -0.01 0.01 0.06 0.01 -0.02 0.00 -0.07 0.04 0.05 -0.29 -0.04 0.06 -0.08 0.08 0.20 0.01 -0.00 -0.01 0.01 -0.05 -0.04 0.01 0.00 -0.06 0.00 0.01 -0.03 -0.17 0.03 0.38 -0.03 -0.03 0.06 -0.00 0.05 0.12 0.10 0.08 0.00 -0.01 0.03 -0.00 0.02 0.01 -0.01 -0.08 -0.02 0.35 0.00 -0.01 0.00 0.17 -0.04 -0.48 0.11 0.04 -0.04 -0.01 0.47 -0.01 -0.01 -0.01 0.02 0.00 -0.02 -0.03 -0.02 -0.02 -0.01 0.03 -0.02 -0.10 0.00 -0.02 -0.00 -0.05 0.03 0.04 0.26 -0.02 0.03 0.01 -0.10 -0.01 -0.02 0.02 -0.01 -0.00 0.03 0.02 -0.01 0.00 -0.00 0.04 -0.01 -0.01 0.17 0.21 0.08 -0.10 -0.10 0.05 -0.01 0.10 0.35 -0.07 -0.04 -0.03 0.02 -0.02 -0.01 0.03 0.01 -0.04 -0.14 -0.03 0.66 -0.00 0.00 -0.00 -0.23 0.11 -0.01 0.19 0.07 -0.02 -0.03 -0.21 -0.05 0.01 -0.01 0.00 0.09 0.11 -0.00 -0.03 -0.01 -0.01 0.11 -0.04 -0.14 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.27 -0.01 0.03 0.00 0.04 -0.09 0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 0.01 0.00 -0.40 -0.25 0.20 -0.05 -0.05 0.02 -0.00 0.03 0.10 0.03 -0.01 0.04 0.10 -0.01 -0.10 0.01 0.00 -0.01 -0.05 -0.01 0.25 0.02 0.00 -0.01 0.20 -0.13 0.46 0.08 0.03 -0.01 -0.27 0.11 -0.45 -0.00 0.02 -0.02 -0.13 -0.15 0.03 -0.01 -0.01 -0.00 0.03 -0.01 -0.05 0.01 -0.00 0.02 -0.12 0.02 0.05 0.06 0.02 -0.03 0.02 0.04 -0.13 0.02 -0.02 0.03 -0.00 0.01 0.01 -0.01 -0.00 0.02 -0.03 0.01 0.02 -0.02 -0.23 -0.41 -0.06 -0.06 0.02 -0.00 0.04 0.14 0.09 0.07 0.01 -0.11 0.04 0.10 0.01 0.00 -0.02 -0.06 -0.02 0.34 -0.01 -0.00 0.01 0.32 -0.14 -0.20 0.11 0.05 -0.01 0.28 0.25 0.47 -0.02 0.01 0.00 -0.04 -0.07 -0.02 -0.01 -0.01 0.00 0.05 -0.02 -0.07 -0.01 -0.01 -0.02 0.10 -0.00 -0.03 0.07 0.03 -0.05 0.01 0.28 -0.14 0.06 -0.07 0.05 0.00 -0.03 -0.01 -0.00 -0.01 0.02 -0.10 -0.06 -0.00 0.29 0.35 0.26 -0.03 -0.03 0.01 -0.00 0.01 -0.03 -0.07 -0.06 -0.02 0.03 -0.02 -0.02 -0.00 0.00 -0.01 -0.02 -0.01 0.12 0.01 0.01 0.01 -0.46 0.25 -0.26 0.06 0.03 -0.01 -0.07 -0.27 -0.13 0.01 -0.02 0.01 0.11 0.13 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.27 -0.12 0.10 0.79 0.08 0.22 -0.13 0.08 -0.08 -0.03 -0.02 -0.02 -0.04 -0.01 -0.00 -0.27 -0.12 -0.02 -0.02 -0.17 0.06 -0.02 -0.01 0.02 -0.00 0.02 0.01 0.01 -0.00 0.01 0.02 0.01 -0.02 -0.00 0.00 -0.01 -0.04 -0.02 0.21 -0.03 0.02 -0.01 0.07 -0.06 0.09 0.11 0.07 -0.03 -0.06 0.15 -0.10 -0.00 -0.00 -0.00 -0.04 -0.03 0.01 -0.00 -0.01 0.00 -0.03 -0.01 -0.03 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.17 -0.13 -0.01 0.03 -0.17 -0.05 -0.01 0.02 -0.00 -0.01 0.02 0.01 0.00 0.01 0.00 -0.07 0.05 0.02 0.02 0.04 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.00 -0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 -0.09 0.06 -0.15 -0.01 0.01 0.02 -0.07 -0.04 -0.12 0.00 -0.00 0.00 0.05 0.04 -0.01 0.00 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.94 0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.26 0.51 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.05 0.02 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.07 -0.02 -0.04 0.53 -0.00 0.00 0.00 0.32 0.10 0.49 0.00 0.00 -0.01 -0.04 -0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.06 0.00 -0.02 0.15 -0.02 0.03 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 -0.21 0.07 0.02 -0.14 -0.11 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.06 0.17 -0.36 0.15 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.23 -0.41 0.66 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 0.01 0.04 0.16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.11 -0.29 -0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.03 0.03 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.33 0.81 0.36 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.02 0.01 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 0.01 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.11 0.49 -0.48 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.07 0.02 0.04 0.00 0.00 0.00 -0.04 0.10 -0.03 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.05 0.02 0.56 0.34 0.22 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.11 -0.11 -0.11 0.67 -0.01 -0.03 0.01 -0.04 0.00 0.01 -0.01 0.01 0.01 0.01 0.03 -0.07 0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.22 -0.06 -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.04 0.05 -0.04 -0.01 -0.63 0.05 0.13 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.02 -0.00 -0.01 -0.01 -0.01 0.05 0.00 0.43 -0.17 0.50 -0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.01 -0.01 -0.02 0.03 -0.03 -0.02 -0.02 -0.06 -0.18 0.44 0.55 0.00 -0.00 -0.00 -0.05 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.36 0.37 0.23 -0.02 0.09 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.06 -0.05 -0.34 0.56 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.17 0.39 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.12 0.03 0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.37 0.09 -0.28 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.03 -0.01 -0.07 0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.32 0.05 0.27 0.00 -0.00 0.00 -0.10 0.73 -0.14 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.12 -0.04 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.06 0.20 -0.05 0.23 0.12 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.03 0.13 -0.14 -0.29 -0.00 0.00 0.00 0.01 -0.01 0.00 0.74 0.20 0.40 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.16 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.48 0.45 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.03 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 -0.00 0.01 0.62 -0.30 0.05 -0.01 -0.00 -0.01 -0.18 -0.09 -0.17 -0.01 0.01 0.00 -0.03 -0.07 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.04 -0.02 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.56 0.66 -0.33 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.05 -0.07 0.01 0.11 0.26 0.04 0.00 0.00 0.00 -0.20 0.02 0.14 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 0.28 0.62 0.07 -0.00 0.00 0.00 0.61 0.01 -0.40 0.00 0.00 -0.00 0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.24 -0.29 0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.26 0.61 0.04 -0.00 -0.00 -0.00 -0.54 -0.01 0.33 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.05 0.03 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.01 0.86 0.45 0.23 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.94 0.20 -0.12 -0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.05 0.06 -0.06 -0.00 0.01 -0.04 -0.20 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 -0.02 0.01 -0.15 0.20 0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.04 0.68 -0.42 0.51 0.01 -0.00 -0.00 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.71 -0.70 0.10 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.02 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.53 -0.21 -0.38 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.01 0.08 -0.43 0.58 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.19 0.02 -0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.06 0.00 0.10 0.97 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.03 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.91 0.41 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.44 0.64 0.56 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.05 -0.02 -0.19 0.11 -0.17 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.57 0.25 0.38 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.06 0.05 -0.42 0.53 0.00 0.00 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 177.07573 1327.61497 4095.62785 4584.16459 0.99988 0.01515 -0.00407 -0.01499 0.99925 0.03563 0.0046 -0.03556 0.99936 asymmetric 1 0.06524 0.02115 0.01889 1.35939 0.44065 0.39369 451552.0 32.95 37.03 69.48 89.33 104.53 118.45 129.27 143.96 187.52 221.54 241.35 280.75 337.53 395.44 397.33 418.69 424.99 488.83 503.82 524.24 531.82 554.62 598.26 625.36 649.98 693.48 720.05 724.15 750.05 771.87 834.57 1010.79 1055.47 1199.85 1219.44 1292.98 1315.41 1326.74 1390.31 1526.93 1642.26 1890.94 1982.65 2148.42 2293.17 2296.03 2321.27 2445.52 2462.43 2542.88 2575.46 3803.57 3951.41 4163.61 4814.49 5228.67 5313.84 5393.43 5422.17 5472.21 5484.30 5497.49 5533.06 0.171987 0.190532 0.191477 0.124316 -783.843898 -783.825353 -783.824409 -783.891569 119.561 62.843 141.351 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.589 117.783 56.881 68.341 1 0.593 1.985 6.365 2 0.593 1.985 6.134 3 0.595 1.978 4.886 4 0.597 1.972 4.390 5 0.599 1.967 4.080 6 0.600 1.961 3.835 7 0.602 1.956 3.663 8 0.604 1.949 3.453 9 0.612 1.923 2.941 10 0.619 1.898 2.623 11 0.624 1.882 2.461 12 0.636 1.847 2.179 13 0.654 1.788 1.844 14 0.677 1.720 1.566 15 0.678 1.717 1.557 16 0.687 1.690 1.468 17 0.690 1.682 1.443 18 0.720 1.596 1.213 19 0.727 1.575 1.165 20 0.738 1.546 1.103 21 0.742 1.535 1.081 22 0.754 1.501 1.018 23 0.779 1.436 0.906 24 0.795 1.395 0.844 25 0.810 1.357 0.790 26 0.838 1.290 0.705 27 0.856 1.249 0.657 28 0.859 1.243 0.650 29 0.876 1.203 0.607 30 0.891 1.169 0.573 31 0.937 1.074 0.485 0.658479e-57 -57.181458 -131.665173 0.845340e+22 21.927031 50.488855 0.397812e-71 -71.400323 -164.405318 1 0.904477e+01 0.956398 2.202187 2 0.804704e+01 0.905636 2.085304 3 0.428175e+01 0.631621 1.454362 4 0.332531e+01 0.521832 1.201563 5 0.283785e+01 0.452990 1.043048 6 0.250060e+01 0.398044 0.916530 7 0.228842e+01 0.359536 0.827861 8 0.205109e+01 0.311984 0.718370 9 0.156409e+01 0.194263 0.447306 10 0.131535e+01 0.119042 0.274104 11 0.120223e+01 0.079986 0.184174 12 0.102373e+01 0.010184 0.023449 13 0.837875e+00 -0.076821 -0.176886 14 0.701415e+00 -0.154025 -0.354655 15 0.697612e+00 -0.156386 -0.360092 16 0.656785e+00 -0.182577 -0.420398 17 0.645486e+00 -0.190113 -0.437752 18 0.546615e+00 -0.262318 -0.604011 19 0.526823e+00 -0.278335 -0.640890 20 0.501568e+00 -0.299670 -0.690016 21 0.492661e+00 -0.307452 -0.707934 22 0.467229e+00 -0.330470 -0.760936 23 0.423624e+00 -0.373019 -0.858909 24 0.399417e+00 -0.398573 -0.917748 25 0.379054e+00 -0.421299 -0.970077 26 0.346398e+00 -0.460425 -1.060168 27 0.328273e+00 -0.483765 -1.113911 28 0.325586e+00 -0.487334 -1.122127 29 0.309260e+00 -0.509677 -1.173574 30 0.296307e+00 -0.528258 -1.216359 31 0.262689e+00 -0.580558 -1.336784 0.510701e+08 7.708167 17.748710 1 0.955858e+01 0.980394 2.257440 2 0.856255e+01 0.932603 2.147398 3 0.481085e+01 0.682221 1.570873 4 0.386269e+01 0.586890 1.351364 5 0.338156e+01 0.529118 1.218338 6 0.305010e+01 0.484313 1.115173 7 0.284241e+01 0.453686 1.044651 8 0.261115e+01 0.416832 0.959791 9 0.214207e+01 0.330833 0.761772 10 0.190718e+01 0.280391 0.645625 11 0.180205e+01 0.255768 0.588927 12 0.163930e+01 0.214660 0.494272 13 0.147572e+01 0.169005 0.389148 14 0.136138e+01 0.133981 0.308502 15 0.135829e+01 0.132993 0.306227 16 0.132545e+01 0.122363 0.281752 17 0.131649e+01 0.119417 0.274967 18 0.124080e+01 0.093703 0.215758 19 0.122632e+01 0.088604 0.204019 20 0.120822e+01 0.082145 0.189145 21 0.120194e+01 0.079882 0.183934 22 0.118433e+01 0.073471 0.169174 23 0.115533e+01 0.062706 0.144386 24 0.113995e+01 0.056885 0.130983 25 0.112744e+01 0.052094 0.119950 26 0.110827e+01 0.044645 0.102799 27 0.109813e+01 0.040655 0.093611 28 0.109666e+01 0.040073 0.092272 29 0.108791e+01 0.036594 0.084261 30 0.108120e+01 0.033908 0.078075 31 0.106481e+01 0.027270 0.062792 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.178720e+07 6.252172 14.396158 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1886 3.1423 0.2680 3.8387 20.7725 -42.6909 -63.9971 14.2781 -9.4943 10.6597 49.4110 -14.0524 -35.3586 14.2781 -9.4943 10.6597 -89.6609 32.1794 6.8140 0.9980 -28.3909 -8.0939 -6.7330 -0.7629 10.4733 20.6154 -453.4419 -420.3346 -290.4563 222.4320 -148.2648 55.8345 80.1685 -38.4342 7.9809 -355.0915 -397.0015 -146.6036 14.9655 8.5439 12.7863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0158855 6.28E-9 9.682E-6 0.1719871 0.1905324 -783.8253532 -783.824409 -783.8915693 39.0725793,-23.8782965,-15.1942829,-4.4642908,-0.9456544,10.7480184 C01 [X(B1F3H13O6)] -0.4948712 1.2081223 0.7592111 2.5431855 -0.0426808 0.0410794 0.0990499 2.2496704 -0.0064571 -0.0163586 0.0186277 2.1978948 -0.7902202 0.3104461 -0.0459011 0.2599348 -1.1903493 0.0589848 -0.0291265 0.0575206 -0.5871797 -0.7903841 -0.0498878 -0.1691508 -0.0396006 -0.9004979 -0.3357496 -0.171883 -0.3481929 -1.0946806 -1.1822367 -0.1942948 0.2338392 -0.2156235 -0.7311714 0.2357215 0.2957826 0.2230829 -0.9263917 -1.6072345 0.164245 -0.1385913 0.1488528 -1.1685015 0.008195 -0.1405691 0.0432933 -0.7673358 0.6420808 -0.527616 -0.063506 -0.596054 1.3498203 0.1190081 -0.0647252 0.1101575 0.4155442 0.4750502 -0.0479505 -0.066004 -0.0248855 0.4499515 0.0160825 -0.0539259 0.0167556 0.4165985 0.7324899 0.0431397 0.1097352 0.0583465 0.386845 -0.0403701 0.0906952 -0.0298508 0.435895 0.4132792 0.0133311 -0.0160327 0.0183268 0.4261591 0.0382597 0.0068116 0.0008116 0.3253923 0.3525859 -0.0300102 -0.0273777 -0.0664503 0.4087964 -0.0002366 -0.0113542 0.0129758 0.4140616 -0.8842515 0.0207832 0.0622223 0.0307211 -0.5048324 -0.0197943 0.03154 -0.0480182 -1.3904746 1.1088255 0.0293854 0.0891975 -0.0242337 0.4039547 -0.0495651 0.143994 -0.0293282 0.4214288 -1.4721641 0.0324819 0.0551227 0.0466982 -1.204922 -0.2083916 0.0697913 -0.1938534 -0.8117969 0.9554554 0.4215573 0.4199486 0.4329454 0.6744296 0.2579778 0.4324691 0.2528506 0.6715729 0.3947838 0.0001294 -0.2136121 0.005762 0.387398 0.0885621 -0.2151391 0.1128456 2.0088284 1.3551324 0.0170393 -0.4607572 0.0293295 0.3555816 -0.0416452 -0.495107 -0.0321506 0.6284777 -1.0485998 -0.1603382 -0.1531905 -0.1399875 -0.9245177 -0.1592435 -0.1742002 -0.1574785 -0.7047285 0.4618394 -0.0622929 -0.0221294 -0.0630115 0.6414325 0.0609716 -0.0307005 0.0549328 0.3357697 -0.8184872 -0.0500867 0.0460453 -0.041404 -0.6005068 0.0243081 0.058449 0.0072657 -1.3687974 0.4156588 0.0402437 0.0567375 0.006619 0.3905535 -0.0161752 0.0300157 -0.0189328 0.4185809 -1.0095696 0.0722456 0.2261859 0.0680191 -0.6783893 -0.0035422 0.2635198 -0.0059199 -0.860737 0.3582274 -0.0560135 -0.000566 -0.0271837 0.3725177 0.0142194 -0.0238327 -0.0034076 0.4434436 0.3945535 0.0561437 0.0367053 0.0338294 0.4065779 -0.0411201 0.0038538 -0.0439869 0.3786337 82.3632427|-0.8775594|75.7709641|-0.0143297|3.4996359|77.0395778 -0.000000425 -0.000004578 0.000028569 0.000002668 0.000008525 0.000008596 -0.000003230 0.000001420 -0.000000850 -0.000005602 -0.000009389 -0.000006188 0.000006837 0.000002026 -0.000002792 0.000000132 -0.000016211 -0.000004092 0.000006597 0.000002043 0.000011528 0.000003985 0.000008981 -0.000001770 -0.000006524 0.000006044 -0.000014914 -0.000000659 -0.000010350 -0.000012026 0.000005738 -0.000006669 0.000003253 0.000013146 0.000003492 0.000009850 0.000010891 0.000001491 -0.000001451 -0.000016453 -0.000005260 -0.000019638 -0.000009911 0.000015255 0.000022915 -0.000014469 -0.000008877 0.000000214 -0.000000336 -0.000000695 -0.000012374 -0.000005020 0.000006193 -0.000005453 0.000004314 0.000017381 0.000006995 -0.000003878 0.000014758 0.000002691 0.000006281 -0.000009731 -0.000018192 -0.000000556 -0.000001095 -0.000007846 0.000006474 -0.000014754 0.000012976 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-1.0984,-.3349;.6842,-2.3687,-.2116;.3266,-.3646,.8779;.8027,-.3963,-1.389;-1.3139,-1.138,-.5809;-2.0577,.2093,-.5762;3.8475,-1.1827,-1.2247;2.0775,-.3462,1.5519;-.87,2.6937,1.6505;-5.4272,1.2514,.2848;3.3965,-.3761,-.9246;2.4655,-.4071,-1.2639;-2.4653,1.1472,-.5161;-1.7922,1.699,.0111;3.3061,-.3902,.1689;-3.3325,1.0978,.0127;-.5813,2.3293,.8029;-.0958,1.5163,1.0224;3.0498,-.4051,1.4962;3.3971,.3896,1.9261;-4.6615,1.0577,.8427;-4.8232,.1716,1.1945;-1.5361,-1.6608,-1.362; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-1.0984,-.3349;.6842,-2.3687,-.2116;.3266,-.3646,.8779;.8027,-.3963,-1.389;-1.3139,-1.138,-.5809;-2.0577,.2093,-.5762;3.8475,-1.1827,-1.2247;2.0775,-.3462,1.5519;-.87,2.6937,1.6505;-5.4272,1.2514,.2848;3.3965,-.3761,-.9246;2.4655,-.4071,-1.2639;-2.4653,1.1472,-.5161;-1.7922,1.699,.0111;3.3061,-.3902,.1689;-3.3325,1.0978,.0127;-.5813,2.3293,.8029;-.0958,1.5163,1.0224;3.0498,-.4051,1.4962;3.3971,.3896,1.9261;-4.6615,1.0577,.8427;-4.8232,.1716,1.1945;-1.5361,-1.6608,-1.362; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF121 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.5979482878 23 23 23 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) -0.0210674238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402508 0.000000 1.435115 2.308995 0.000000 1.447127 2.300172 2.316644 0.000000 1.438334 2.375593 2.327561 2.383930 0.000000 2.536885 3.781181 2.851096 3.034732 1.539012 0.000000 3.849976 3.526916 4.181765 3.149013 5.201564 6.101648 0.000000 2.832931 3.023502 1.876241 3.205678 4.083778 4.683734 3.397291 0.000000 4.389474 5.613411 3.373649 4.645863 4.456205 3.541286 6.748869 4.235354 0.000000 6.040335 7.120492 6.005786 6.657963 4.835113 3.630515 9.706896 7.776813 4.971267 0.000000 3.423192 3.440219 3.559950 2.635071 4.783912 5.496553 0.971717 2.805900 5.852878 9.053624 0.000000 2.631256 2.850944 3.027236 1.667470 3.909470 4.616508 1.585301 2.843023 5.406805 8.212388 0.991411 0.000000 3.416227 4.730154 3.467538 3.718144 2.559770 1.024451 6.766296 5.210020 3.103307 3.070012 6.070235 5.223784 0.000000 3.396518 4.767514 3.082130 3.617266 2.937383 1.623190 6.452798 4.640268 2.127748 3.672626 5.666050 4.918303 1.017580 0.000000 3.319164 3.306542 3.062782 2.948564 4.739755 5.448382 1.692141 1.850318 5.398559 8.886977 1.097325 1.661330 6.011824 5.512052 0.000000 4.092026 5.310460 4.034341 4.614868 3.070188 1.661699 7.634402 5.807070 3.360465 2.117906 6.951919 6.124590 1.016879 1.653409 6.805051 0.000000 3.675839 4.970149 2.843809 3.761512 3.804451 2.928474 6.005015 3.845656 0.966664 4.991247 5.111362 4.587249 2.585796 1.578099 4.786418 3.116013 0.000000 2.952710 4.150272 1.933191 3.206282 3.331652 2.848330 5.280492 2.910786 1.542704 5.388727 4.423500 3.935325 2.849194 1.983446 3.991970 3.416242 0.972061 0.000000 3.538182 3.516823 2.792797 3.657015 4.888048 5.546068 2.940048 0.975643 4.999081 8.721874 2.445597 2.821270 6.072531 5.484370 1.351822 6.722547 4.598164 3.716332 0.000000 4.263711 4.420137 3.330996 4.282343 5.550855 6.004089 3.549962 1.556513 4.857234 9.016938 2.951686 3.417451 6.395822 5.684304 1.924570 7.032049 4.566446 3.779756 0.967995 0.000000 5.360332 6.436501 5.187013 6.078845 4.249046 3.084257 9.038624 6.920129 4.207685 0.967027 8.373141 7.574766 2.584106 3.055418 8.126035 1.567425 4.273909 4.592226 7.875965 8.158506 0.000000 5.311924 6.225918 5.187303 6.216753 4.145179 3.283979 9.103175 6.929359 4.711373 1.535717 8.506065 7.713837 3.072074 3.594486 8.212946 2.115836 4.775213 4.918004 7.899865 8.255695 0.966982 0.000000 2.014163 2.598892 3.188564 2.658906 0.965792 2.094500 5.406527 4.824599 5.336661 5.131646 5.115846 4.194478 3.076401 3.638640 5.234933 3.567479 4.638893 4.225399 5.547615 6.273112 4.692455 4.549540 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.497,-.971,.155;1.4054,-1.7948,.8356;.4308,.2983,.8213;1.0322,-.727,-1.1672;-.8331,-1.5147,.0912;-1.9264,-.6083,-.5018;4.1594,-.4568,-.9149;2.0611,1.1295,1.2351;-1.6259,2.8704,.089;-5.4985,-.2462,.0361;3.4815,.2325,-1.0124;2.6194,-.2175,-1.2055;-2.5854,.0812,-.8757;-2.1288,.9824,-.7536;3.333,.741,-.0514;-3.4334,.0663,-.3147;-1.1955,2.2275,-.4906;-.514,1.8014,.0562;3.0119,1.32,1.1272;3.0938,2.2831,1.075;-4.7443,.0825,.5443;-4.6698,-.5153,1.3007;-.8509,-2.3949,-.3059; 1.3593860 0.4406507 0.3936903 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= 298 RedAO= T EigKep= 2.37D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 303 303 303 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015885536463 -784.015885536 1 7.814013191468e+02 -3.193025144653e+03 9.540193591926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT52.200S Wed Jun 28 19:33:55 2023 -24.66081 -24.65753 -24.64640 -19.20585 -19.18268 -19.16795 -19.15331 -19.14793 -19.13243 -6.86629 -1.20956 -1.16896 -1.16162 -1.10597 -1.08748 -1.05428 -1.03978 -1.03389 -1.01864 -0.60554 -0.59428 -0.58724 -0.58434 -0.57616 -0.56728 -0.55277 -0.55151 -0.53610 -0.50989 -0.50692 -0.45898 -0.44974 -0.43572 -0.43000 -0.42388 -0.41813 -0.41336 -0.40622 -0.40149 -0.39736 -0.38086 -0.36990 -0.36574 -0.35172 -0.34432 -0.33459 -0.00984 0.01015 0.01949 0.03338 0.04441 0.06408 0.08435 0.09237 0.10449 0.11494 0.11818 0.12531 0.13283 0.13503 0.13944 0.14850 0.15415 0.15809 0.16662 0.17096 0.17786 0.18274 0.18856 0.20327 0.20956 0.21119 0.21703 0.21895 0.22276 0.22737 0.24258 0.24378 0.25188 0.25639 0.26173 0.26933 0.27587 0.28338 0.29667 0.29752 0.30411 0.31790 0.32360 0.32952 0.33504 0.34329 0.35304 0.35966 0.37240 0.39692 0.40233 0.43464 0.45238 0.46359 0.47792 0.48108 0.48399 0.48905 0.49389 0.50905 0.51250 0.51505 0.52094 0.53584 0.54671 0.55029 0.57053 0.59428 0.62553 0.64537 0.65525 0.65904 0.66844 0.75213 0.88053 0.90971 0.91865 0.93918 0.94225 0.95381 0.95817 0.96593 0.98500 0.99751 1.00856 1.01542 1.02359 1.03933 1.04299 1.07267 1.07492 1.10194 1.11138 1.14582 1.17736 1.19869 1.20783 1.21453 1.23693 1.25467 1.27743 1.28558 1.30155 1.32723 1.34240 1.35875 1.36551 1.36982 1.38045 1.39007 1.40745 1.40909 1.42406 1.43409 1.43599 1.44763 1.45182 1.46768 1.48659 1.49926 1.53242 1.54819 1.57836 1.59080 1.61236 1.62500 1.65902 1.66454 1.68368 1.70336 1.73963 1.77569 1.78369 1.81922 1.83935 1.87288 1.90119 1.92782 1.96449 1.97269 1.98691 2.00609 2.03552 2.05506 2.07085 2.08820 2.13509 2.17402 2.18739 2.21856 2.23793 2.26359 2.28364 2.37076 2.38297 2.40809 2.48893 2.54149 2.55567 2.56583 2.62145 2.63427 2.64520 2.67225 2.70511 2.73463 2.76816 2.78046 2.78668 2.80898 3.09834 3.10481 3.11551 3.12055 3.13298 3.15795 3.18419 3.18810 3.21086 3.23084 3.25710 3.26281 3.28302 3.29586 3.31756 3.32622 3.46098 3.48959 3.52973 3.66148 3.66931 3.67921 3.76603 3.77732 3.79980 3.80229 3.82344 3.82853 3.83619 3.84487 3.84550 3.86014 3.87214 3.87511 3.87981 3.90286 3.91811 3.94919 3.96986 4.08158 4.20010 4.22121 4.35319 4.64049 4.65008 4.94684 4.94772 4.96481 5.02681 5.10292 5.10591 5.28327 5.30947 5.35220 5.37768 5.53411 5.57846 5.58155 5.60952 5.61675 5.70456 5.74358 5.79775 6.29192 6.32213 6.37736 6.41862 6.43811 6.51093 6.57873 6.59399 6.61934 14.52820 49.82105 49.83581 49.86474 49.86931 49.89451 49.93783 66.82029 66.83821 66.84149 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 B F F F O H H H H H O H O H H H O H O H O H H 0.966694 -0.419417 -0.476544 -0.469557 -0.754325 0.507579 0.371155 0.359291 0.329972 0.342350 -0.499950 0.384738 -0.702001 0.507711 0.560175 0.547587 -0.640828 0.336726 -0.621034 0.351630 -0.649676 0.337858 0.329867 1.00000 -2.1886 3.1423 0.2680 3.8387 20.7725 -42.6909 -63.9971 14.2781 -9.4943 10.6597 49.4110 -14.0524 -35.3586 14.2781 -9.4943 10.6597 -89.6606 32.1793 6.8140 0.9981 -28.3908 -8.0939 -6.7329 -0.7629 10.4733 20.6155 -453.4436 -420.3349 -290.4563 222.4317 -148.2647 55.8345 80.1685 -38.4341 7.9809 -355.0917 -397.0017 -146.6036 14.9655 8.5439 12.7863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF121 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0158855 RMSD=9.238e-09 Dipole=-0.4948725,1.2081251,0.7592108 Quadrupole=39.0725742,-23.8782936,-15.1942806,-4.4642944,-0.9456519,10.7480144 PG=C01 [X(B1F3H13O6)] 0 0.102724836 -1.098413899 -0.3348885114 0 0.6842490441 -2.3687128105 -0.211604817 0 0.3265992446 -0.3646112507 0.8779469723 0 0.8027298036 -0.3962901112 -1.3890191308 0 -1.3138575174 -1.1380147727 -0.5809182771 0 -2.0577155555 0.2092824356 -0.5761637633 0 3.8475253979 -1.1827307559 -1.2246510655 0 2.0775403694 -0.3462074911 1.5518515565 0 -0.869956524 2.6936548612 1.6504544059 0 -5.4271916525 1.2514093707 0.2847910644 0 3.3964659185 -0.3760558851 -0.924560553 0 2.4654650607 -0.4071373146 -1.2639223833 0 -2.4653160607 1.1472345707 -0.5160933692 0 -1.7922355418 1.6990396333 0.0111092504 0 3.3060772009 -0.3902227225 0.168943229 0 -3.3324545466 1.0978041879 0.012745152 0 -0.581342718 2.3293183416 0.8028695669 0 -0.0957599548 1.516341616 1.0223705257 0 3.0498097189 -0.4051249288 1.4961688247 0 3.3971223786 0.389575118 1.9260986933 0 -4.6614882206 1.0576571879 0.8427331155 0 -4.8232006891 0.171556022 1.1944824159 0 -1.536069682 -1.660832699 -1.3619667569 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-1.0984,-.3349;.6842,-2.3687,-.2116;.3266,-.3646,.8779;.8027,-.3963,-1.389;-1.3139,-1.138,-.5809;-2.0577,.2093,-.5762;3.8475,-1.1827,-1.2247;2.0775,-.3462,1.5519;-.87,2.6937,1.6505;-5.4272,1.2514,.2848;3.3965,-.3761,-.9246;2.4655,-.4071,-1.2639;-2.4653,1.1472,-.5161;-1.7922,1.699,.0111;3.3061,-.3902,.1689;-3.3325,1.0978,.0127;-.5813,2.3293,.8029;-.0958,1.5163,1.0224;3.0498,-.4051,1.4962;3.3971,.3896,1.9261;-4.6615,1.0577,.8427;-4.8232,.1716,1.1945;-1.5361,-1.6608,-1.362; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF121 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.5979482878 23 23 23 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) -0.0210674238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402508 0.000000 1.435115 2.308995 0.000000 1.447127 2.300172 2.316644 0.000000 1.438334 2.375593 2.327561 2.383930 0.000000 2.536885 3.781181 2.851096 3.034732 1.539012 0.000000 3.849976 3.526916 4.181765 3.149013 5.201564 6.101648 0.000000 2.832931 3.023502 1.876241 3.205678 4.083778 4.683734 3.397291 0.000000 4.389474 5.613411 3.373649 4.645863 4.456205 3.541286 6.748869 4.235354 0.000000 6.040335 7.120492 6.005786 6.657963 4.835113 3.630515 9.706896 7.776813 4.971267 0.000000 3.423192 3.440219 3.559950 2.635071 4.783912 5.496553 0.971717 2.805900 5.852878 9.053624 0.000000 2.631256 2.850944 3.027236 1.667470 3.909470 4.616508 1.585301 2.843023 5.406805 8.212388 0.991411 0.000000 3.416227 4.730154 3.467538 3.718144 2.559770 1.024451 6.766296 5.210020 3.103307 3.070012 6.070235 5.223784 0.000000 3.396518 4.767514 3.082130 3.617266 2.937383 1.623190 6.452798 4.640268 2.127748 3.672626 5.666050 4.918303 1.017580 0.000000 3.319164 3.306542 3.062782 2.948564 4.739755 5.448382 1.692141 1.850318 5.398559 8.886977 1.097325 1.661330 6.011824 5.512052 0.000000 4.092026 5.310460 4.034341 4.614868 3.070188 1.661699 7.634402 5.807070 3.360465 2.117906 6.951919 6.124590 1.016879 1.653409 6.805051 0.000000 3.675839 4.970149 2.843809 3.761512 3.804451 2.928474 6.005015 3.845656 0.966664 4.991247 5.111362 4.587249 2.585796 1.578099 4.786418 3.116013 0.000000 2.952710 4.150272 1.933191 3.206282 3.331652 2.848330 5.280492 2.910786 1.542704 5.388727 4.423500 3.935325 2.849194 1.983446 3.991970 3.416242 0.972061 0.000000 3.538182 3.516823 2.792797 3.657015 4.888048 5.546068 2.940048 0.975643 4.999081 8.721874 2.445597 2.821270 6.072531 5.484370 1.351822 6.722547 4.598164 3.716332 0.000000 4.263711 4.420137 3.330996 4.282343 5.550855 6.004089 3.549962 1.556513 4.857234 9.016938 2.951686 3.417451 6.395822 5.684304 1.924570 7.032049 4.566446 3.779756 0.967995 0.000000 5.360332 6.436501 5.187013 6.078845 4.249046 3.084257 9.038624 6.920129 4.207685 0.967027 8.373141 7.574766 2.584106 3.055418 8.126035 1.567425 4.273909 4.592226 7.875965 8.158506 0.000000 5.311924 6.225918 5.187303 6.216753 4.145179 3.283979 9.103175 6.929359 4.711373 1.535717 8.506065 7.713837 3.072074 3.594486 8.212946 2.115836 4.775213 4.918004 7.899865 8.255695 0.966982 0.000000 2.014163 2.598892 3.188564 2.658906 0.965792 2.094500 5.406527 4.824599 5.336661 5.131646 5.115846 4.194478 3.076401 3.638640 5.234933 3.567479 4.638893 4.225399 5.547615 6.273112 4.692455 4.549540 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.497,-.971,.155;1.4054,-1.7948,.8356;.4308,.2983,.8213;1.0322,-.727,-1.1672;-.8331,-1.5147,.0912;-1.9264,-.6083,-.5018;4.1594,-.4568,-.9149;2.0611,1.1295,1.2351;-1.6259,2.8704,.089;-5.4985,-.2462,.0361;3.4815,.2325,-1.0124;2.6194,-.2175,-1.2055;-2.5854,.0812,-.8757;-2.1288,.9824,-.7536;3.333,.741,-.0514;-3.4334,.0663,-.3147;-1.1955,2.2275,-.4906;-.514,1.8014,.0562;3.0119,1.32,1.1272;3.0938,2.2831,1.075;-4.7443,.0825,.5443;-4.6698,-.5153,1.3007;-.8509,-2.3949,-.3059; 1.3593860 0.4406507 0.3936903 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= 298 RedAO= T EigKep= 2.37D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 303 303 303 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015885536464 -784.015885536 1 7.814013191468e+02 -3.193025144653e+03 9.540193591926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT791.800S Wed Jun 28 19:35:48 2023 -24.66081 -24.65753 -24.64640 -19.20585 -19.18268 -19.16795 -19.15331 -19.14793 -19.13243 -6.86629 -1.20956 -1.16896 -1.16162 -1.10597 -1.08748 -1.05428 -1.03978 -1.03389 -1.01864 -0.60554 -0.59428 -0.58724 -0.58434 -0.57616 -0.56728 -0.55277 -0.55151 -0.53610 -0.50989 -0.50692 -0.45898 -0.44974 -0.43572 -0.43000 -0.42388 -0.41813 -0.41336 -0.40622 -0.40149 -0.39736 -0.38086 -0.36990 -0.36574 -0.35172 -0.34432 -0.33459 -0.00984 0.01015 0.01949 0.03338 0.04441 0.06408 0.08435 0.09237 0.10449 0.11494 0.11818 0.12531 0.13283 0.13503 0.13944 0.14850 0.15415 0.15809 0.16662 0.17096 0.17786 0.18274 0.18856 0.20327 0.20956 0.21119 0.21703 0.21895 0.22276 0.22737 0.24258 0.24378 0.25188 0.25639 0.26173 0.26933 0.27587 0.28338 0.29667 0.29752 0.30411 0.31790 0.32360 0.32952 0.33504 0.34329 0.35304 0.35966 0.37240 0.39692 0.40233 0.43464 0.45238 0.46359 0.47792 0.48108 0.48399 0.48905 0.49389 0.50905 0.51250 0.51505 0.52094 0.53584 0.54671 0.55029 0.57053 0.59428 0.62553 0.64537 0.65525 0.65904 0.66844 0.75213 0.88053 0.90971 0.91865 0.93918 0.94225 0.95381 0.95817 0.96593 0.98500 0.99751 1.00856 1.01542 1.02359 1.03933 1.04299 1.07267 1.07492 1.10194 1.11138 1.14582 1.17736 1.19869 1.20783 1.21453 1.23693 1.25467 1.27743 1.28558 1.30155 1.32723 1.34240 1.35875 1.36551 1.36982 1.38045 1.39007 1.40745 1.40909 1.42406 1.43409 1.43599 1.44763 1.45182 1.46768 1.48659 1.49926 1.53242 1.54819 1.57836 1.59080 1.61236 1.62500 1.65902 1.66454 1.68368 1.70336 1.73963 1.77569 1.78369 1.81922 1.83935 1.87288 1.90119 1.92782 1.96449 1.97269 1.98691 2.00609 2.03552 2.05506 2.07085 2.08820 2.13509 2.17402 2.18739 2.21856 2.23793 2.26359 2.28364 2.37076 2.38297 2.40809 2.48893 2.54149 2.55567 2.56583 2.62145 2.63427 2.64520 2.67225 2.70511 2.73463 2.76816 2.78046 2.78668 2.80898 3.09834 3.10481 3.11551 3.12055 3.13298 3.15795 3.18419 3.18810 3.21086 3.23084 3.25710 3.26281 3.28302 3.29586 3.31756 3.32622 3.46098 3.48959 3.52973 3.66148 3.66931 3.67921 3.76603 3.77732 3.79980 3.80229 3.82344 3.82853 3.83619 3.84487 3.84550 3.86014 3.87214 3.87511 3.87981 3.90286 3.91811 3.94919 3.96986 4.08158 4.20010 4.22121 4.35319 4.64049 4.65008 4.94684 4.94772 4.96481 5.02681 5.10292 5.10591 5.28327 5.30947 5.35220 5.37768 5.53411 5.57846 5.58155 5.60952 5.61675 5.70456 5.74358 5.79775 6.29192 6.32213 6.37736 6.41862 6.43811 6.51093 6.57873 6.59399 6.61934 14.52820 49.82105 49.83581 49.86474 49.86931 49.89451 49.93783 66.82029 66.83821 66.84149 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 B F F F O H H H H H O H O H H H O H O H O H H 0.966694 -0.419417 -0.476544 -0.469557 -0.754325 0.507579 0.371155 0.359291 0.329972 0.342350 -0.499950 0.384738 -0.702001 0.507711 0.560175 0.547587 -0.640828 0.336726 -0.621034 0.351630 -0.649676 0.337858 0.329867 1.00000 -2.1886 3.1423 0.2680 3.8387 20.7725 -42.6909 -63.9971 14.2781 -9.4943 10.6597 49.4110 -14.0524 -35.3586 14.2781 -9.4943 10.6597 -89.6606 32.1793 6.8140 0.9981 -28.3908 -8.0939 -6.7329 -0.7629 10.4733 20.6155 -453.4436 -420.3349 -290.4563 222.4317 -148.2647 55.8345 80.1685 -38.4341 7.9809 -355.0917 -397.0017 -146.6036 14.9655 8.5439 12.7863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF121 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0158855 RMSD=9.238e-09 Dipole=-0.4948725,1.2081251,0.7592108 Quadrupole=39.0725742,-23.8782936,-15.1942806,-4.4642944,-0.9456519,10.7480144 PG=C01 [X(B1F3H13O6)] 0 0.102724836 -1.098413899 -0.3348885114 0 0.6842490441 -2.3687128105 -0.211604817 0 0.3265992446 -0.3646112507 0.8779469723 0 0.8027298036 -0.3962901112 -1.3890191308 0 -1.3138575174 -1.1380147727 -0.5809182771 0 -2.0577155555 0.2092824356 -0.5761637633 0 3.8475253979 -1.1827307559 -1.2246510655 0 2.0775403694 -0.3462074911 1.5518515565 0 -0.869956524 2.6936548612 1.6504544059 0 -5.4271916525 1.2514093707 0.2847910644 0 3.3964659185 -0.3760558851 -0.924560553 0 2.4654650607 -0.4071373146 -1.2639223833 0 -2.4653160607 1.1472345707 -0.5160933692 0 -1.7922355418 1.6990396333 0.0111092504 0 3.3060772009 -0.3902227225 0.168943229 0 -3.3324545466 1.0978041879 0.012745152 0 -0.581342718 2.3293183416 0.8028695669 0 -0.0957599548 1.516341616 1.0223705257 0 3.0498097189 -0.4051249288 1.4961688247 0 3.3971223786 0.389575118 1.9260986933 0 -4.6614882206 1.0576571879 0.8427331155 0 -4.8232006891 0.171556022 1.1944824159 0 -1.536069682 -1.660832699 -1.3619667569 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1027,-1.0984,-.3349;.6842,-2.3687,-.2116;.3266,-.3646,.8779;.8027,-.3963,-1.389;-1.3139,-1.138,-.5809;-2.0577,.2093,-.5762;3.8475,-1.1827,-1.2247;2.0775,-.3462,1.5519;-.87,2.6937,1.6505;-5.4272,1.2514,.2848;3.3965,-.3761,-.9246;2.4655,-.4071,-1.2639;-2.4653,1.1472,-.5161;-1.7922,1.699,.0111;3.3061,-.3902,.1689;-3.3325,1.0978,.0127;-.5813,2.3293,.8029;-.0958,1.5163,1.0224;3.0498,-.4051,1.4962;3.3971,.3896,1.9261;-4.6615,1.0577,.8427;-4.8232,.1716,1.1945;-1.5361,-1.6608,-1.362; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF121 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 673.5979482878 23 23 23 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) -0.0210674238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402508 0.000000 1.435115 2.308995 0.000000 1.447127 2.300172 2.316644 0.000000 1.438334 2.375593 2.327561 2.383930 0.000000 2.536885 3.781181 2.851096 3.034732 1.539012 0.000000 3.849976 3.526916 4.181765 3.149013 5.201564 6.101648 0.000000 2.832931 3.023502 1.876241 3.205678 4.083778 4.683734 3.397291 0.000000 4.389474 5.613411 3.373649 4.645863 4.456205 3.541286 6.748869 4.235354 0.000000 6.040335 7.120492 6.005786 6.657963 4.835113 3.630515 9.706896 7.776813 4.971267 0.000000 3.423192 3.440219 3.559950 2.635071 4.783912 5.496553 0.971717 2.805900 5.852878 9.053624 0.000000 2.631256 2.850944 3.027236 1.667470 3.909470 4.616508 1.585301 2.843023 5.406805 8.212388 0.991411 0.000000 3.416227 4.730154 3.467538 3.718144 2.559770 1.024451 6.766296 5.210020 3.103307 3.070012 6.070235 5.223784 0.000000 3.396518 4.767514 3.082130 3.617266 2.937383 1.623190 6.452798 4.640268 2.127748 3.672626 5.666050 4.918303 1.017580 0.000000 3.319164 3.306542 3.062782 2.948564 4.739755 5.448382 1.692141 1.850318 5.398559 8.886977 1.097325 1.661330 6.011824 5.512052 0.000000 4.092026 5.310460 4.034341 4.614868 3.070188 1.661699 7.634402 5.807070 3.360465 2.117906 6.951919 6.124590 1.016879 1.653409 6.805051 0.000000 3.675839 4.970149 2.843809 3.761512 3.804451 2.928474 6.005015 3.845656 0.966664 4.991247 5.111362 4.587249 2.585796 1.578099 4.786418 3.116013 0.000000 2.952710 4.150272 1.933191 3.206282 3.331652 2.848330 5.280492 2.910786 1.542704 5.388727 4.423500 3.935325 2.849194 1.983446 3.991970 3.416242 0.972061 0.000000 3.538182 3.516823 2.792797 3.657015 4.888048 5.546068 2.940048 0.975643 4.999081 8.721874 2.445597 2.821270 6.072531 5.484370 1.351822 6.722547 4.598164 3.716332 0.000000 4.263711 4.420137 3.330996 4.282343 5.550855 6.004089 3.549962 1.556513 4.857234 9.016938 2.951686 3.417451 6.395822 5.684304 1.924570 7.032049 4.566446 3.779756 0.967995 0.000000 5.360332 6.436501 5.187013 6.078845 4.249046 3.084257 9.038624 6.920129 4.207685 0.967027 8.373141 7.574766 2.584106 3.055418 8.126035 1.567425 4.273909 4.592226 7.875965 8.158506 0.000000 5.311924 6.225918 5.187303 6.216753 4.145179 3.283979 9.103175 6.929359 4.711373 1.535717 8.506065 7.713837 3.072074 3.594486 8.212946 2.115836 4.775213 4.918004 7.899865 8.255695 0.966982 0.000000 2.014163 2.598892 3.188564 2.658906 0.965792 2.094500 5.406527 4.824599 5.336661 5.131646 5.115846 4.194478 3.076401 3.638640 5.234933 3.567479 4.638893 4.225399 5.547615 6.273112 4.692455 4.549540 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.497,-.971,.155;1.4054,-1.7948,.8356;.4308,.2983,.8213;1.0322,-.727,-1.1672;-.8331,-1.5147,.0912;-1.9264,-.6083,-.5018;4.1594,-.4568,-.9149;2.0611,1.1295,1.2351;-1.6259,2.8704,.089;-5.4985,-.2462,.0361;3.4815,.2325,-1.0124;2.6194,-.2175,-1.2055;-2.5854,.0812,-.8757;-2.1288,.9824,-.7536;3.333,.741,-.0514;-3.4334,.0663,-.3147;-1.1955,2.2275,-.4906;-.514,1.8014,.0562;3.0119,1.32,1.1272;3.0938,2.2831,1.075;-4.7443,.0825,.5443;-4.6698,-.5153,1.3007;-.8509,-2.3949,-.3059; 1.3593860 0.4406507 0.3936903 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= 507 RedAO= T EigKep= 6.37D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020823798831 -784.054144301741 -0.033320502911 -784.054293224431 -0.000148922690 -784.054443388369 -0.000150163938 -784.054450810144 -0.000007421774 -784.054451595961 -0.000000785817 -784.054451614651 -0.000000018690 -784.054451621863 -0.000000007212 -784.054451621926 -0.000000000062 -784.054451622 9 7.812895399553e+02 -3.193215425543e+03 9.542828531879e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT896.200S Wed Jun 28 19:37:41 2023 -24.65897 -24.65568 -24.64437 -19.20519 -19.18213 -19.16768 -19.15299 -19.14771 -19.13072 -6.85626 -1.20589 -1.16619 -1.15847 -1.10470 -1.08645 -1.05309 -1.03872 -1.03271 -1.01607 -0.60375 -0.59248 -0.58606 -0.58214 -0.57495 -0.56575 -0.55162 -0.55011 -0.53306 -0.50695 -0.50397 -0.45842 -0.44907 -0.43492 -0.42900 -0.42286 -0.41779 -0.41327 -0.40633 -0.40071 -0.39664 -0.38006 -0.36880 -0.36589 -0.35202 -0.34454 -0.33404 -0.01063 0.00976 0.01865 0.03250 0.04321 0.06251 0.08184 0.09038 0.10144 0.11289 0.11415 0.12263 0.12954 0.13294 0.13667 0.14649 0.14996 0.15537 0.16276 0.16781 0.17232 0.17956 0.18514 0.19922 0.20417 0.20610 0.21082 0.21357 0.21825 0.22235 0.23352 0.23616 0.24596 0.25050 0.25390 0.26132 0.27094 0.27868 0.28785 0.29196 0.29540 0.30163 0.30885 0.31187 0.32304 0.33017 0.33889 0.34723 0.35989 0.37413 0.38318 0.40932 0.41635 0.42473 0.43274 0.44264 0.45490 0.46575 0.46991 0.47923 0.48434 0.48771 0.49594 0.50248 0.51228 0.51790 0.52510 0.53789 0.54435 0.55518 0.56810 0.58053 0.60454 0.61018 0.62036 0.62589 0.63208 0.65274 0.66144 0.66810 0.67333 0.68767 0.70454 0.70745 0.72805 0.75001 0.75569 0.77712 0.78984 0.80470 0.80857 0.81555 0.82257 0.82666 0.83846 0.84998 0.85665 0.86495 0.88566 0.89133 0.90803 0.91579 0.92064 0.93583 0.94240 0.96562 0.97945 0.98297 0.99581 1.00526 1.01992 1.02383 1.02737 1.03750 1.04204 1.05236 1.05791 1.07409 1.08520 1.09608 1.10255 1.11814 1.13083 1.13411 1.13834 1.15327 1.16465 1.16953 1.17751 1.19523 1.20176 1.20871 1.21860 1.23055 1.23597 1.25021 1.25935 1.27124 1.28061 1.29431 1.29670 1.31598 1.32933 1.33359 1.34128 1.34708 1.36055 1.37271 1.38333 1.39106 1.39756 1.40365 1.42550 1.43961 1.44896 1.45701 1.46354 1.48122 1.48948 1.50258 1.50796 1.52855 1.54387 1.54601 1.55731 1.57330 1.58290 1.58513 1.59977 1.61053 1.62444 1.64509 1.64949 1.66782 1.67768 1.68300 1.70577 1.71515 1.72728 1.73114 1.75578 1.79070 1.80245 1.82290 1.84419 1.86142 1.88871 1.92294 1.95099 1.98088 1.98669 2.02829 2.05843 2.09037 2.16088 2.17798 2.21597 2.23506 2.25446 2.26279 2.29166 2.29918 2.40444 2.45854 2.50847 2.52760 2.58096 2.66194 2.66242 2.69512 2.71300 2.73018 2.74051 2.75732 2.78386 2.78689 2.79237 2.80977 2.85912 2.90805 2.91611 2.95277 2.97224 3.01053 3.01245 3.10738 3.12424 3.14299 3.17154 3.18819 3.20204 3.22091 3.24108 3.25511 3.27559 3.28990 3.30248 3.33063 3.33576 3.36435 3.37345 3.38359 3.39721 3.41025 3.41344 3.43842 3.44751 3.46410 3.48114 3.48439 3.49706 3.51289 3.53772 3.56557 3.62539 3.65502 3.69400 3.72255 3.74385 3.74788 3.85545 3.89903 3.92410 3.97156 3.98934 4.00497 4.02321 4.03780 4.05702 4.07485 4.08569 4.09936 4.11444 4.15369 4.20350 4.21774 4.22676 4.26130 4.29241 4.30365 4.32267 4.38329 4.41440 4.44639 4.55290 4.59135 4.60375 4.64506 4.65386 4.66411 4.66849 4.68434 4.68866 4.72990 4.74327 4.74490 4.74981 4.78117 4.80979 4.81604 4.84965 4.85860 4.86832 4.87706 4.89332 4.92480 4.93002 4.95379 4.98343 4.99578 5.00718 5.03044 5.05129 5.06893 5.08086 5.08880 5.09316 5.11217 5.12012 5.14165 5.14727 5.15241 5.18701 5.20996 5.21597 5.24683 5.26836 5.26904 5.28069 5.28823 5.29584 5.31595 5.34455 5.36645 5.38984 5.39295 5.41089 5.42069 5.44813 5.45767 5.47455 5.51390 5.53768 5.56959 5.57701 5.58375 5.59209 5.60438 5.61528 5.63857 5.65900 5.69938 5.70954 5.71642 5.73350 5.74222 5.77503 5.83078 5.85218 5.88961 5.90775 5.96473 6.16019 6.40371 6.43806 6.47424 6.51691 6.56542 6.59508 6.64399 6.64920 6.65306 6.66282 6.67312 6.69315 6.71151 6.72379 6.75646 6.77527 6.78278 6.79010 6.85246 6.86669 6.88813 6.93908 6.94466 6.96239 6.97646 6.98464 6.99803 7.00949 7.01899 7.07283 7.07687 7.10299 7.13136 7.15491 7.20620 7.30146 7.35598 7.37949 7.43939 7.45695 7.64930 8.03352 8.06885 14.34139 14.36096 14.36535 14.37104 14.38254 14.38764 14.39077 14.39330 14.40445 14.40687 14.42357 14.42592 14.44344 14.45078 14.45565 14.47451 14.49121 14.54475 14.64178 14.64421 14.66677 14.67606 14.79727 14.86356 14.88928 14.95076 14.97263 15.02087 15.04901 15.05640 16.02862 19.33656 19.34149 19.34636 19.37017 19.38906 19.40554 19.42480 19.42642 19.46146 19.50252 19.53598 19.55075 19.57441 19.63731 19.63893 49.92797 49.95474 49.98791 50.02898 50.03676 50.16756 66.97633 67.05200 67.06204 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 B F F F O H H H H H O H O H H H O H O H O H H 1.301154 -0.464742 -0.507533 -0.503738 -1.042113 0.666270 0.317642 0.407530 0.294132 0.312555 -0.571085 0.435806 -0.882500 0.600578 0.719235 0.634235 -0.708052 0.396132 -0.694453 0.309996 -0.635134 0.307943 0.306141 1.00000 -2.1095 3.2788 0.1304 3.9010 21.1265 -42.6268 -63.1654 13.8951 -9.1441 10.3397 49.3484 -14.4049 -34.9435 13.8951 -9.1441 10.3397 -85.8291 32.3035 6.2149 0.7817 -25.3419 -8.5218 -6.2545 -0.3815 9.7117 20.3199 -452.1999 -420.4151 -288.0081 214.6654 -143.2036 54.1573 77.7949 -36.9853 7.2857 -353.6421 -391.8047 -145.4735 15.6312 8.6683 13.0599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF121 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0544516 RMSD=6.612e-09 Dipole=-0.4453894,1.2702298,0.7373086 Quadrupole=38.8296703,-23.5857914,-15.2438789,-4.7652184,-0.9628566,10.3956654 PG=C01 [X(B1F3H13O6)] 0 0.102724836 -1.098413899 -0.3348885114 0 0.6842490441 -2.3687128105 -0.211604817 0 0.3265992446 -0.3646112507 0.8779469723 0 0.8027298036 -0.3962901112 -1.3890191308 0 -1.3138575174 -1.1380147727 -0.5809182771 0 -2.0577155555 0.2092824356 -0.5761637633 0 3.8475253979 -1.1827307559 -1.2246510655 0 2.0775403694 -0.3462074911 1.5518515565 0 -0.869956524 2.6936548612 1.6504544059 0 -5.4271916525 1.2514093707 0.2847910644 0 3.3964659185 -0.3760558851 -0.924560553 0 2.4654650607 -0.4071373146 -1.2639223833 0 -2.4653160607 1.1472345707 -0.5160933692 0 -1.7922355418 1.6990396333 0.0111092504 0 3.3060772009 -0.3902227225 0.168943229 0 -3.3324545466 1.0978041879 0.012745152 0 -0.581342718 2.3293183416 0.8028695669 0 -0.0957599548 1.516341616 1.0223705257 0 3.0498097189 -0.4051249288 1.4961688247 0 3.3971223786 0.389575118 1.9260986933 0 -4.6614882206 1.0576571879 0.8427331155 0 -4.8232006891 0.171556022 1.1944824159 0 -1.536069682 -1.660832699 -1.3619667569